@article{f.p\"utz20231,
author = {F. Pütz and N. Fehlemann and V. Göksu and M. Henrich and M. Könemann and S. Münstermann},
title = {A data driven computational microstructure analysis on the influence of martensite banding on damage in DPsteels},
journal = {Computational Materials Science},
volume = {218},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {111903},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2022.111903}
}
@article{d.gaertner20231,
author = {D. Gaertner and J. Kundin and I. Steinbach and S. V. Divinski and N. Esakkiraja and J. Berndt and A. Paul and A. Durand and G. Eggeler and J. Kottke and S. Klemme and G. Laplanche and G. Wilde},
title = {Tracer diffusion under a concentration gradient: a pathway for a consistent development of mobility databases in multicomponent alloys},
journal = {Journal of Alloys and Compounds},
volume = {930},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {167301},
OPTnote = {},
OPTkey = {tracer diffusion; interdiffusion; pairwise diffusion model},
DOI = {10.1016/j.jallcom.2022.167301}
}
@article{m.a.ali20231,
author = {M. A. Ali and O. Shchyglo and M. A. Stricker and I. Steinbach and S. S. Ahmed},
title = {Coherency loss marking the onset of degradation in high temperature creep of superalloys: Phasefield simulation coupled to strain gradient crystal plasticity},
journal = {Computational Materials Science},
volume = {220},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {112069},
OPTnote = {},
OPTkey = {Superalloys; Dislocations; Rotation; Coherency loss; Phase field; Crystal plasticity},
DOI = {10.1016/j.commatsci.2023.112069}
}
@article{m.shahmardanifirouzjah20231,
author = {M. Shahmardani Firouzjah and A. Hartmaier},
title = {Microstructuresensitive crystal plasticity modeling for austenitic steel and nickelbased superalloy under isothermal fatigue loading},
journal = {Metallurgical and Materials Transactions A},
volume = {Jan 2023},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {112},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s11661023069585}
}
@article{s.shanmugam20231,
author = {S. Shanmugam and M. Peterlechner and M. Iskandar and U. Saikia and V. Kulitckii and M. Lipińska-Chwałek and J. Mayer and H. Rösner and T. Hickel and S. V. Divinski and G. Wilde},
title = {Coherent twinoriented Al$_3$Scbased precipitates in Al matrix},
journal = {Scripta Materialia},
volume = {229},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {115351},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2023.115351}
}
@article{a.biswas20231,
author = {A. Biswas and D. Kurtulan and T. Ngeru and A. Azócar Guzmán and S. Hanke and A. Hartmaier},
title = {Mechanical behavior of austenitic steel under multiaxial cyclic loading},
journal = {Materials},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {1367},
OPTnote = {},
OPTkey = {multiaxial fatigue; crystal plasticity; micromechanical modeling; austenitic steel},
DOI = {10.3390/ma16041367}
}
@article{muhammadadilali20231,
author = {Muhammad Adil Ali and Oleg Shchyglo and Markus Stricker and Ingo Steinbach},
title = {Coherency loss marking the onset of degradation in high temperature creep of superalloys: Phasefield simulation coupled to strain gradient crystal plasticity},
journal = {Computational Materials Science},
volume = {220},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {112069},
OPTnote = {},
OPTkey = {Superalloys; Dislocations; Rotation; Coherency loss; Phase field; Crystal plasticity},
DOI = {10.1016/j.commatsci.2023.112069}
}
@PhDThesis{m.m.bruns20231,
OPTauthor = {M. M. Bruns},
title = {Simulating and characterizing cryogenic thermal cycling of a model glass former via molecular dynamics simulations},
OPTmonth = {01},
year = {2023},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.benito20231,
author = {S. Benito and G. Engels and A. Hartmaier and S. Weber},
title = {Statistical characterization of segregationdriven inhomogeneities in metallic microstructures employing fast firstorder variograms},
journal = {Materials Today Communications},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2023},
OPTpages = {105016},
OPTnote = {},
OPTkey = {Microstructural characterization; Geostatistics Statistical description; Stochastic modeling; Random fields; Spatial data},
DOI = {10.1016/j.mtcomm.2022.105016 Get}
}
@article{m.m.bruns20221,
author = {M. M. Bruns and F. Varnik},
title = {Enhanced dynamics in deep thermal cycling of a model glass},
journal = {The Journal of Chemical Physics},
volume = {156},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {234501},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/5.0094024}
}
@article{d.wingender20221,
author = {D. Wingender and D. Balzani},
title = {Simulation of crack propagation through voxelbased, heterogeneous structures based on eigenerosion and finite cells},
journal = {Computational Mechanics},
volume = {70},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {385–406},
OPTnote = {},
OPTkey = {ductile crack propagation; eigenerosion; finite cell method; hanging nodes; heterogeneities},
DOI = {10.1007/s0046602202172z}
}
@article{c.lauhoff20221,
author = {C. Lauhoff and T. Pham and A. Paulsen and P. Krooß and J. Frenzel and G. Eggeler and T. Niendorf},
title = {A novel thermomechanical processing route exploiting abnormal grain growth in Heuslertype Co–Ni–Ga shape memory alloys},
journal = {Metallurgical and Materials Transactions A},
volume = {53},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {4139–4142},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s11661022068277}
}
@article{h.li20221,
author = {H. Li and X. Wang and J. Zhang and B. Wang and M. Breisch and A. Hartmaier and I. Rostotskyi and V. Voznyy and Y. Liu},
title = {Experimental investigation of laser surface texturing and related biocompatibility of pure titanium},
journal = {The International Journal of Advanced Manufacturing Technology},
volume = {119},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {5993–6005},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s00170022087106}
}
@PhDThesis{s.m.benito20221,
OPTauthor = {S. M. Benito},
title = {Design, implementation, and application of original methods of the microstructural characterization of powder metallurgy tool steels},
OPTmonth = {01},
year = {2022},
school = {RuhrUniverisit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.h.kang20221,
author = {J.-H. Kang and J. Park and K. Song and C.-S. Oh and O. Shchyglo and I. Steinbach},
title = {Microstructure analyses and phasefield simulation of partially divorced eutectic solidification in hypoeutectic MgAl alloys},
journal = {Journal of Magnesium and Alloys},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {16721679},
OPTnote = {},
OPTkey = {MgAl alloy; Partially divorced eutectic; Solidification; Electron backscatter diffraction; PhaseField modeling},
DOI = {10.1016/j.jma.2021.04.014}
}
@article{a.bochkarev20221,
author = {A. Bochkarev and Y. Lysogorskiy and S. Menon and M. Qamar and M. Mrovec and R. Drautz},
title = {Efficient parametrization of the atomic cluster expansion},
journal = {Physical Review Materials},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {013804},
OPTnote = {},
OPTkey = {},
DOI = {doi.org/10.1103/PhysRevMaterials.6.013804}
}
@article{a.durmaz20221,
author = {A. Durmaz and E. Natkowski and N. Arnaudov and P. Sonnweber-Ribic and S. Weihe and S. Münstermann and C. Eberl and P. Gumbsch},
title = {Micromechanical fatigue experiments for validation of microstructuresensitive fatigue simulation models},
journal = {International Journal of Fatigue},
volume = {160},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {106824},
OPTnote = {},
OPTkey = {fatigue damage; crystal plasticity; ferritic steel; micromechanical testing; validation},
DOI = {10.1016/j.ijfatigue.2022.106824}
}
@article{s.li20221,
author = {S. Li and N. Vajragupta and A. Biswas and W. Tang and H. Wang and A. Kostka and X. Yang and A. Hartmaier},
title = {Effect of microstructure heterogeneity on the mechanical properties of friction stir welded reduced activation ferritic/martensitic steel},
journal = {Scripta Materialia},
volume = {207},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {114306},
OPTnote = {},
OPTkey = {reduced activation ferritic/martensitic steel; friction stir welding; electron backscatter diffraction orientation analysis; Austenite reconstruction; geometrically necessary dislocations},
DOI = {10.1016/j.scriptamat.2021.114306}
}
@article{m.meischein20221,
author = {M. Meischein and A. Garzón-Manjón and T. Hammerschmidt and B. Xiao and S. Zhang and L. Abdellaoui and A. Ludwig},
title = {Elemental (im)miscibility determines phase formation of multinary nanoparticles cosputtered in ionic liquids},
journal = {Nanoscale Advances},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {3855–3869},
OPTnote = {},
OPTkey = {density functional theory; nanoclusters},
DOI = {10.1039/d2na00363e}
}
@article{d.zuo20221,
author = {D. Zuo and Y. He and S. Avril and H. Yang and K. Hackl},
title = {A thermodynamic framework for unified continuum models for the healing of damaged soft biological tissue},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {158},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {104662},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jmps.2021.104662}
}
@article{v.khalili20221,
author = {V. Khalili and C. Sengstock and Y. Kalchev and J. Pfetzing-Micklich and J. Frenzel},
title = {Exploring MgO/HA ceramic nanocomposites for biodegradable implants: Exploring biological properties and micromechanics},
journal = {Surface and Coatings Technology},
volume = {445},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {128730},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.surfcoat.2022.128730}
}
@article{a.gr\"unebohm20221,
author = {A. Grünebohm and M. Marathe and R. Khachaturyan and R. Schiedung and D. C. Lupascu and V. V. Shvartsman},
title = {Interplay of domain structure and phase transitions: theory, experiment and functionality},
journal = {Journal of Physics: Condensed Matter},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {073002},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361648X/ac3607}
}
@MasterThesis{m.moralescócera20221,
author = {M. Morales Cócera},
title = {Sampling equilibrium states in 2D LennardJones systems with Boltzmann generators},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.m.bruns20221,
author = {M. M. Bruns and F. Varnik},
title = {Rejuvenation in deep thermal cycling of a generic model glass: a study of perparticle energy distribution},
journal = {Materials},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {829},
OPTnote = {},
OPTkey = {},
DOI = {10.3390/ma15030829}
}
@article{f.shen20221,
author = {F. Shen and S. Münstermann and J. Lian},
title = {A unified fracture criterion considering stress state dependent transition of failure mechanisms in bcc steels at –196 $^{circ}$C},
journal = {International Journal of Plasticity},
volume = {159},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {103365},
OPTnote = {},
OPTkey = {stress states; fracture criterion; cleavage fracture; shear fracture; threshold triaxiality},
DOI = {10.1016/j.ijplas.2022.103365}
}
@inbook{t.hammerschmidt20221,
ALTauthor = {T. Hammerschmidt and J. Rogal and E. Bitzek and R. Drautz},
title = {Atomicscale modeling of superalloys},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2022},
OPTpages = {341360},
publisher = {Elsevier},
OPTnote = {},
OPTkey = {Atomistic simulations; Structural stability; Defect formation; Defect mobility; Defect–defect interaction},
DOI = {10.1016/B9780128193570.000202}
}
@article{r.khachaturyan20221,
author = {R. Khachaturyan and A. Dimou and A. Grünebohm},
title = {Domain wall acceleration by ultrafast field application: an ab initio‐based molecular dynamics study},
journal = {Physica status solidi (RRL) – Rapid Research Letters},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {2200038},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssr.202200038}
}
@article{c.bonnekoh20221,
author = {C. Bonnekoh and P. Wollgramm and A. Dlouhy and G. Eggeler},
title = {The effect of deviations from precise [001] tensile direction on creep of Nibase single crystal superalloys},
journal = {Scripta Materialia},
volume = {207},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {114274},
OPTnote = {},
OPTkey = {Nibase superalloys; anisotropy; creep deformation; transmission electron microscopy},
DOI = {10.1016/j.scriptamat.2021.114274}
}
@article{m.schr\"oter20221,
author = {M. Schröter and H. C. Herper and A. Grünebohm},
title = {Tuning the magnetic phase diagram of NiMnGa by Cr and Co substitution},
journal = {Journal of Physics D: Applied Physics},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {025002},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/13616463/ac2a66}
}
@MasterThesis{a.shetty20221,
author = {A. Shetty},
title = {Machinelearning based surrogate modeling of indentation},
OPTmonth = {01},
year = {2022},
school = {RuhrUniverisit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.neogi20221,
author = {A. Neogi and R. Janisch},
title = {Unravelling the lamellar sizedependent fracture behavior of fully lamellar intermetallic \gamma TiAl},
journal = {Acta Materialia},
volume = {227},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {117698},
OPTnote = {},
OPTkey = {atomistic simulations; titanium aluminides; fracture mechanisms; twins; grain boundaries;},
DOI = {https://doi.org/10.1016/j.actamat.2022.117698}
}
@article{a.dimou20221,
author = {A. Dimou and P. Hirel and A. Grünebohm},
title = {Pinning of domain walls by strontium layer in BaTiO$_3$ perovskite: an atomicscale study},
journal = {Physical Review B},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {094104},
OPTnote = {},
OPTkey = {},
DOI = {https://doi.org/10.1103/PhysRevB.106.094104}
}
@article{c.wagner20221,
author = {C. Wagner and A. Ferrari and J. Schreuer and J. Couzinié and F. Körmann and G. Eggeler and E. George and G. Laplanche},
title = {Effects of Cr/Ni ratio on physical properties of CrMnFeCoNi highentropy alloys},
journal = {Acta Materialia},
volume = {227},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {117693},
OPTnote = {},
OPTkey = {CoCrFeMnNi; elastic constants; coefficient of thermal expansion; stacking fault energy; Curie temperature; generalized stacking fault energy},
DOI = {10.1016/j.actamat.2022.117693}
}
@MasterThesis{m.joulaian20221,
author = {M. Joulaian},
title = {Pyiron workflow for firstprinciples field evaporation calculations with applications to bcc  metals},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.starikov20221,
author = {S. Starikov and D. Smirnova and T. Pradhan and I. Gordeev and R. Drautz and M. Mrovec},
title = {Angulardependent interatomic potential for largescale atomistic simulation of the FeCrH ternary system},
journal = {Physical Review Materials},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {043604},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.6.043604}
}
@article{n.sayer20221,
author = {N. Sayer and E. Natkowski and P. Sonnweber-Ribic and S. Münstermann},
title = {A novel microscale fatigue failure indicator considering plastic irreversibility for microstructurebased lifetime simulation},
journal = {International Journal of Fatigue},
volume = {163},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {107115},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.ijfatigue.2022.107115}
}
@article{a.klomp20221,
author = {A. Klomp and R. Khachaturyan and T. Wallis and K. Albe and A. Grünebohm},
title = {Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling},
journal = {Physical Review Materials},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {104411},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.6.104411}
}
@article{p.thome20221,
author = {P. Thome and V. Yardley and E. Payton and G. Eggeler},
title = {Crystallographic analysis of plate and lath martensite in FeNi Alloys},
journal = {Crystals},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {156},
OPTnote = {},
OPTkey = {FeNi alloys; lath and plate martensite; advanced analytical EBSD; orientation relationships},
DOI = {10.3390/cryst12020156}
}
@article{i.s.gordeev20221,
author = {I. S. Gordeev and L. Kolotova and S. Starikov},
title = {Formation of metastable aluminum silicide as intermediate stage of AlSi alloy crystallization},
journal = {Scripta Materialia},
volume = {210},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {114481},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2021.114481}
}
@MasterThesis{n.athanasopoulos20221,
author = {N. Athanasopoulos},
title = {Atomisticallyinformed crystal plasticity simulations of hydrogen embrittlement in ferrite},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.ramaswamyguruprasad20221,
author = {M. Ramaswamy Guru Prasad and A. Biswas and N. Vajragupta and A. Hartmaier},
title = {Identification of texture characteristics for improved creep behavior of a LPBF fabricated IN738 alloy through micromechanical simulations},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {055007},
OPTnote = {},
OPTkey = {additive manufacturing; superalloys; crystallographic texture; crystal plasticity; anisotropic creep},
DOI = {10.1088/1361651X/ac6e7a}
}
@article{a.lagogianni20221,
author = {A. Lagogianni and F. Varnik},
title = {Temperature rise inside shear bands in a simple model glass},
journal = {International Journal of Molecular Sciences},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {12159},
OPTnote = {},
OPTkey = {metallic glass; shear banding; plastic deformation; viscous heating; molecular dynamics simulation},
DOI = {10.3390/ijms232012159}
}
@article{a.kostka20221,
author = {A. Kostka and D. Naujoks and T. Oellers and S. Salomon and C. Somsen and E. Öztürk and A. Savan and A. Ludwig and G. Eggeler},
title = {Linear growth of reaction layer during insitu TEM annealing of thin film Al/Ni diffusion couples},
journal = {Journal of Alloys and Compounds},
volume = {922},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {165926},
OPTnote = {},
OPTkey = {thin film; interdiffusion; diffusion growth; growth kinetics; in situ transmission electron microscopy (TEM); XRD},
DOI = {10.1016/j.jallcom.2022.165926}
}
@article{r.shoghi20221,
author = {R. Shoghi and A. Hartmaier},
title = {Optimal datageneration strategy for machine learning yield functions in anisotropic plasticity},
journal = {Frontiers in Materials},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {879614154},
OPTnote = {},
OPTkey = {plasticity; datadriven methods; machine learning; data gneration; univorm distribution; hypersphere; homogenization},
DOI = {10.3389/fmats.2022.868248}
}
@MasterThesis{f.valientedies20221,
author = {F. Valiente Dies},
title = {Development of a machine learning model to reconstruct 3D microstructures from 2D cuts},
OPTmonth = {01},
year = {2022},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.kroll20221,
author = {M. Kroll and T. K. Schmalofski and H. Dette and R. Janisch},
title = {Efficient prediction of grain boundary energies from atomistic simulations via sequential design},
journal = {Advanced Theory and Simulations},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {2100615},
OPTnote = {},
OPTkey = {design of experiment; atomistic modeling; grain boundaries;},
DOI = {10.1002/adts.202100615}
}
@article{d.szeliga20221,
author = {D. Szeliga and Y. Chang and L. Madej and K. Bzowski and K. Perzyński and W. Bleck and M. Pietrzyk},
title = {Correlating the microstructural heterogeneity with local formability of cold‐rolled dual‐phase and complex‐phase steels through hardness gradients},
journal = {steel research international},
volume = {93},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {2200130},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/srin.202200130}
}
@article{c.h.xia20221,
author = {C.-H. Xia and J. Kundin and I. Steinbach and S. V. Divinski},
title = {Model for nonequilibrium vacancy diffusion applied to study the Kirkendall effect in highentropy alloys},
journal = {Acta Materialia},
volume = {232},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {117966},
OPTnote = {},
OPTkey = {Vacancy diffusion Highentropy alloys Kirkendall porosity},
DOI = {10.1016/j.actamat.2022.117966}
}
@article{j.schmidt20221,
author = {J. Schmidt and A. Biswas and N. Vajragupta and A. Hartmaier},
title = {Dataoriented description of texturedependent anisotropic material behavior},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {065001},
OPTnote = {},
OPTkey = {anisotropic plasticity; crystallographic texture; machine learning},
DOI = {10.1088/1361651x/ac7739}
}
@MasterThesis{z.hamzeh20221,
author = {Z. Hamzeh},
title = {Finite element modelling of the influence of porosity in indentation tests},
OPTmonth = {01},
year = {2022},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.zhao20221,
author = {L. Zhao and J. Zhang and A. Hartmaier and T. Sun},
title = {Formation of high density stacking faults in polycrystalline 3CSiC by vibrationassisted diamond cutting},
journal = {Journal of the European Ceramic Society},
volume = {42},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {54485457},
OPTnote = {},
OPTkey = {Cubic silicon carbide; ductile deformation; high density stacking fault; vibrationassisted diamond cutting; Amorphization},
DOI = {10.1016/j.jeurceramsoc.2022.06.002}
}
@article{k.ciftci20221,
author = {K. Ciftci and K. Hackl},
title = {Modelfree datadriven simulation of inelastic materials using structured data sets, tangent space information and transition rules},
journal = {Computational Mechanics},
volume = {70},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {425–435},
OPTnote = {},
OPTkey = {datadriven computing; tangent space information; transition rules; inelasticity; data science},
DOI = {10.1007/s0046602202174x}
}
@PhDThesis{a.obaied20221,
OPTauthor = {A. Obaied},
title = {Developing state of the art materials informatics methods for Calphad modeling of multicomponent materials},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.riyahikhorasgani20221,
author = {A. Riyahi khorasgani and J. Kundin and S. V. Divinski and I. Steinbach},
title = {Reassessment of mobility parameters for Cantor high entropy alloys through an automated procedure},
journal = {CALPHAD Journal},
volume = {79},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {102498},
OPTnote = {},
OPTkey = {tracer diffusion; mobility parameters; multi component alloys; high entropy alloys; automated assessments; CALPHAD; cross validation},
DOI = {10.1016/j.calphad.2022.102498}
}
@PhDThesis{a.azócarguzm\'{a}n20221,
OPTauthor = {A. Azócar Guzmán},
title = {Ab initio study of cosegregation effects of H and C at grain boundaries in ferritic steels},
OPTmonth = {01},
year = {2022},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.dash20221,
author = {A. Dash and A. Paul and S. Sen and S. V. Divinski and J. Kundin and I. Steinbach and B. Grabowski and X. Zhang},
title = {Recent advances in understanding diffusion in multiprincipal element systems},
journal = {Annual Review of Materials Research},
volume = {52},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {383409},
OPTnote = {},
OPTkey = {diffusion;},
DOI = {10.1146/annurevmatsci081720092213}
}
@article{v.stieve20221,
author = {V. Stieve and M. Blaszczyk and K. Hackl},
title = {Inverse modeling of cancellous bone using artificial neural networks},
journal = {ZAMM  Journal of Applied Mathematics and Mechanics / Zeitschrift f\"ur Angewandte Mathematik und Mechanik},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {202100541},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/zamm.202100541}
}
@article{u.nwachukwu20221,
author = {U. Nwachukwu and A. Obaied and O. Horst and M. A. Ali and I. Steinbach and I. Roslyakova},
title = {Microstructure property classification of Nickelbased Superalloys using Deep Learning},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {025009},
OPTnote = {},
OPTkey = {Computer vision; deep learning; microstructure evolution; nibased superalloys; phasefield method;},
DOI = {10.1088/1361651X/ac3217}
}
@article{b.xiao20221,
author = {B. Xiao and Y. Lysogorskiy and A. Savan and H. Bögershausen and J. Pfetzing-Micklich and D. Raabe and R. Drautz and A. Ludwig},
title = {Correlations of composition, structure, and hardness in the highentropy alloy system Nb–Mo–Ta–W},
journal = {High Entropy Alloys and Materials},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {122},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s44210022000073}
}
@article{i.pietka20221,
author = {I. Pietka and R. Drautz and T. Hammerschmidt},
title = {strucscan: A lightweight Pythonbased framework for highthroughput material simulation},
journal = {Journal of Open Source Software},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {4719},
OPTnote = {},
OPTkey = {highthroughput methods; dft;},
DOI = {10.21105/joss.04719}
}
@PhDThesis{h.wang20221,
OPTauthor = {H. Wang},
title = {Computational study of hemodynamic changes associated with morphology, deformability and degradation of blood vessels},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum, MaxPlanckInstitut f\"ur Eisenforschung},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.j.j.ramakers20221,
author = {S. J. J. Ramakers and A. Marusczyk and M. Amsler and T. Eckl and M. Mrovec and T. Hammerschmidt and R. Drautz},
title = {Effects of thermal, elastic, and surface properties on the stability of SiC polytypes},
journal = {Physical Review B},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {075201},
OPTnote = {},
OPTkey = {SiC; DFT},
DOI = {10.1103/physrevb.106.075201}
}
@PhDThesis{m.rinaldi20221,
OPTauthor = {M. Rinaldi},
title = {Modelling magnetism from the electronic structure to continuum for iron and its alloys},
OPTmonth = {01},
year = {2022},
school = {RuhrUniverisit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.zhao20221,
author = {L. Zhao and Y. Fu and J. Zhang and A. Hartmaier and T. Sun},
title = {Thermal softeningsuppressed intergranular embrittlement of polycrystalline 3CSiC under diamond cutting},
journal = {Materials & Design},
volume = {223},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {111250},
OPTnote = {},
OPTkey = {Polycrystalline 3CSiC; Intergranular fracture; Heat treatment; Temperaturedependent properties; Finite element simulation},
DOI = {10.1016/j.matdes.2022.111250}
}
@MasterThesis{m.zar20221,
author = {M. Zar},
title = {FE simulation and surrogate modeling of sodalimesilica glass glass bending process using the finite element method and Gaussian process regression},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.biswas20221,
author = {A. Biswas and S. Kalidindi and A. Hartmaier},
title = {A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {025015},
OPTnote = {},
OPTkey = {crystallographic texture, crystal plasticity finite element method,yield locus},
DOI = {https://doi.org/10.1088/1361651X/ac4a24}
}
@MasterThesis{m.m.matsuo20221,
author = {M.M. Matsuo},
title = {Hybrid FEMML in open die forging process},
OPTmonth = {01},
year = {2022},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{h.kulik20221,
author = {H. Kulik and T. Hammerschmidt and J. Schmidt and S. Botti and M. Marques and M. Boley and M. Scheffler and M. Todorović and P. Rinke and C. Oses and A. Smolyanyuk and S. Curtarolo and A. Tkatchenko and A. Bartók and S. Manzhos and M. Ihara and T. Carrington and J. Behler and O. Isayev and M. Veit and A. Grisafi and J. Nigam and M. Ceriotti and K. Schütt and J. Westermayr and M. Gastegger and R. Maurer and B. Kalita and K. Burke and R. Nagai and R. Akashi and O. Sugino and J. Hermann and F. Noé and S. Pilati and C. Draxl and M. Kuban and S. Rigamonti and M. Scheidgen and M. Esters and D. Hicks and C. Toher and P. Balachandran and I. Tamblyn and S. Whitelam and C. Bellinger and L. Ghiringhelli},
title = {Roadmap on machine learning in electronic structure},
journal = {Electronic Structure},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {023004},
OPTnote = {},
OPTkey = {machine learning; electronic structure},
DOI = {10.1088/25161075/ac572f}
}
@article{h.wang20221,
author = {H. Wang and K. Uhlmann and V. Vedula and D. Balzani and F. Varnik},
title = {Fluidstructure interaction simulation of tissue degradation and its effects on intraaneurysm hemodynamics},
journal = {Biomechanics and Modeling in Mechanobiology},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {671–683},
OPTnote = {},
OPTkey = {tissue degradation; aneurysm; hemodynamics; fluidstructure interaction (FSI)},
DOI = {10.1007/s10237022015567}
}
@article{a.kunzmann20221,
author = {A. Kunzmann and J. Frenzel and U. Wolff and J. Han and L. Giebeler and D. Piorunek and M. Mittendorff and J. Scheiter and H. Reith and N. Perez and K. Nielsch and G. Eggeler and G. Schierning},
title = {The role of electrons during the martensitic phase transformation in NiTibased shape memory alloys},
journal = {Materials Today Physics},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {100671},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.mtphys.2022.100671}
}
@article{a.nammalvarrajarajan20221,
author = {A. Nammalvar Raja Rajan and M. Krochmal and T. Wegener and A. Biswas and A. Hartmaier and T. Niendorf and G. Moeini},
title = {Micromechanical modeling of AlSi10Mg processed by laserbased additive manufacturing: from asbuilt to heattreated microstructures},
journal = {Materials},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {5562},
OPTnote = {},
OPTkey = {laserbased powder bed fusion of metals; heat treatment; crystal plasticity; J2 plasticity; tensile behavior; nanoindentation},
DOI = {10.3390/ma15165562}
}
@article{m.a.stricker20221,
author = {M. A. Stricker and M. Ziemann and M. Walter and S. Weygand and P. Gruber and D. Weygand},
title = {Dislocation structure analysis in the strain gradient of torsion loading: a comparison between modelling and experiment},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2022},
OPTpages = {035007},
OPTnote = {},
OPTkey = {dislocations; strain gradient; torsion; diffraction; data fusion},
DOI = {10.1088/1361651x/ac4d77}
}
@PhDThesis{v.vardanyan20221,
OPTauthor = {V. Vardanyan},
title = {Molecular dynamics modeling of machining processes of composite materials},
OPTmonth = {01},
year = {2022},
school = {University of Kaiserslautern},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.wu20211,
author = {J. Wu and Z. Wu and L. Liu and A. Hartmaier and M. Rommel and K. Nordlund and T. Wang and R. Janisch and J. Zhao},
title = {MD simulation study on defect evolution and doping efficiency of ptype doping of 3CSiC by Al ion implantation with subsequent annealing},
journal = {Journal of Materials Chemistry C},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {22582275},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/D0TC05374K}
}
@article{d.gunasegaram20211,
author = {D. Gunasegaram and I. Steinbach},
title = {Modelling of microstructure formation in metal additive manufacturing: recent progress, research gaps and perspectives},
journal = {Metals},
volume = {11},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {1425},
OPTnote = {},
OPTkey = {},
DOI = {10.3390/met11091425}
}
@MasterThesis{a.tiwari20211,
author = {A. Tiwari},
title = {Thermal stress calculation of SPS coatings by FEM analysis},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{y.a.genenko20211,
author = {Y. A. Genenko and M.-H. Zhang and I. S. Vorotiahin and R. Khachaturyan and Y.-X. Liu and J.-W. Li and K. Wang and J. Koruza},
title = {Multistep stochastic mechanism of polarization reversal in orthorhombic ferroelectrics},
journal = {Physical Review B},
volume = {104},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {184106},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.104.184106}
}

@article{v.khalili20211,
author = {V. Khalili and J. Frenzel and G. Eggeler},
title = {Degradation behavior of the MgO/HA surface ceramic nanocomposites in the simulated body fluid and its use as a potential bone implant},
journal = {Materials Chemistry and Physics},
volume = {258},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {123965},
OPTnote = {},
OPTkey = {Insitu surface modifying; stircentrifugal casting; anodizing; ceramic nanocomposites of MgO/HA; simulated body fluid},
DOI = {10.1016/j.matchemphys.2020.123965}
}
@PhDThesis{m.grabowski20211,
OPTauthor = {M. Grabowski},
title = {Atomistic simulations of vacancy mobility in the \gamma–phase of Nibased superalloys},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{b.medghalchi20211,
author = {B. Medghalchi},
title = {Concentrationdependent finite temperature effects in metallic alloys},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.a.schratt20211,
author = {A. A. Schratt and I. Steinbach and V. Mohles},
title = {Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains},
journal = {Computational Materials Science},
volume = {193},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {110384},
OPTnote = {},
OPTkey = {molecular; dynamics simulations; grain boundary energy; anisotropy; shape analysis},
DOI = {10.1016/j.commatsci.2021.110384}
}
@article{m.alam20211,
author = {M. Alam and L. Zhao and N. Vajragupta and J. Zhang and A. Hartmaier},
title = {Finite element modeling of brittle and ductile modes in cutting of 3CSiC},
journal = {Crystals},
volume = {11},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {1286},
OPTnote = {},
OPTkey = {3CSiC; Drucker–Prager model; machining; brittle–ductile transition; roughness; subsurface damage},
DOI = {10.3390/cryst11111286}
}

@article{o.horst20211,
author = {O. Horst and D. Schmitz and J. Schreuer and P. Git and G. Eggeler and T. Hosenfeldt},
title = {Thermoelastic properties and \gamma’solvus temperatures of singlecrystal Nibase superalloys},
journal = {Journal of Materials Science},
volume = {56},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {7637–7658},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1085302005628w}
}
@article{p.stoyanov20211,
author = {P. Stoyanov and R. Merz and M. A. Stricker and M. Kopnarski and M. Dienwiebel},
title = {Achieving ultralow friction with diamond/metal systems in extreme environments},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {3791},
OPTnote = {},
OPTkey = {space tribology; interfacial phenomena; diamond; tungsten; thirdbody; XPS; AES; scaling effects},
DOI = {https://doi.org/10.3390/ma14143791}
}
@MasterThesis{y.chiang20211,
author = {Y. Chiang},
title = {Prediction of anisotropic behavior for porous 316L stainless steel by machine learning methods},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{h.wang20211,
author = {H. Wang and T. Krüger and F. Varnik},
title = {Geometry and flow properties affect the phase shift between pressure and shear stress waves in blood vessels},
journal = {Fluids},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {378},
OPTnote = {},
OPTkey = {phase shift; wall shear stress; pressure; pulsatile blood flow; hemodynamics},
DOI = {10.3390/fluids6110378}
}
@MasterThesis{s.sidrah20211,
author = {S. Sidrah},
title = {Scalesensitive modeling of fracture and brittletoductile transition in viscoplastic materials},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{f.musil20211,
author = {F. Musil and M. Veit and A. Goscinski and G. Fraux and M. J. Willatt and M. A. Stricker and T. Junge and M. Ceriotti},
title = {Efficient implementation of atomdensity representations},
journal = {The Journal of Chemical Physics},
volume = {154},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {114109},
OPTnote = {},
OPTkey = {},
DOI = {https://doi.org/10.1063/5.0044689}
}
@article{d.tian20211,
author = {D. Tian and Z. Xu and L. Liu and Z. Zhou and J. Zhang and X. Zhao and A. Hartmaier and B. Liu and L. Song and X. Luo},
title = {In situ investigation of nanometric cutting of 3CSiC using scanning electron microscope},
journal = {The International Journal of Advanced Manufacturing Technology},
volume = {115},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {2299–2312},
OPTnote = {},
OPTkey = {Cubic silicon carbide  Diamond cutting; In situ SEM observation; Surface integrity; Phase transformation},
DOI = {10.1007/s0017002107278x}
}
@article{c.schwalbe20211,
author = {C. Schwalbe and C. Heinze and A. Dlouhy and C. Rae and G. Eggeler},
title = {Dislocation networks in gamma/gamma’microstructures formed during selective laser melting of a Nibase superalloy},
journal = {Scripta Materialia},
volume = {190},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {121–125},
OPTnote = {},
OPTkey = {dislocation networks; Nibase superalloys; merging \gamma’particles; scanning transmission electron microscopy; antiphase boundary energies},
DOI = {10.1016/j.scriptamat.2020.08.019}
}
@article{e.mahmoudinezhadzirdehi20211,
author = {E. Mahmoudinezhad Zirdehi and H. Dumlu and G. Eggeler and F. Varnik},
title = {On the size effect of additives in amorphous shape memory polymers},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {327},
OPTnote = {},
OPTkey = {shape memory polymers; additive effects; glass transition; beadspring copolymer; molecular dynamics; chemothermal coupling; ESTANE;},
DOI = {10.3390/ma14020327}
}
@article{s.syubaev20211,
author = {S. Syubaev and E. Mitsai and S. Starikov and A. Kuchmizhak},
title = {Laserprinted hemispherical silicon Mie resonators},
journal = {Optics Letters},
volume = {46},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {23042307},
OPTnote = {},
OPTkey = {},
DOI = {10.1364/OL.425809}
}
@MasterThesis{f.frankus20211,
author = {F. Frankus},
title = {Numerical investigation on the modalities of hydrogenassisted crack growth in DCB specimen},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{s.iseni20211,
author = {S. Iseni and M. Ramaswamy Guru Prasad and A. Hartmaier and K. Holeczek and N. Modeler and F. di Mare},
title = {Micro, macromechanical and aeroelastic investigation of glassfiber based, lightweight turbomachinery components},
OPTbooktitle = {Asme Turbo Expo 2020: Power for land, sea and air},
OPTvolume = {10A Structures and Dynamics},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2021},
OPTpages = {},
OPTpublisher = {The American Society of Mechanical Engineers},
OPTnote = {},
OPTkey = {glass fibers; turbomachinery; composite materials; anisotropy; constitutive equations; damping; design; elasticity; engines; polymers; aircraft engines; aviation; compressors; delamination; elastic waves; emissions; fans; fibers; finite element methods; l},
DOI = {10.1115/GT202014951}
}
@article{s.menon20211,
author = {S. Menon and Y. Lysogorskiy and J. Rogal and R. Drautz},
title = {Automated freeenergy calculation from atomistic simulations},
journal = {Physical Review Materials},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {103801},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.5.103801}
}
@article{h.wang20211,
author = {H. Wang and D. Balzani and V. Vedula and K. Uhlmann and F. Varnik},
title = {On the potential selfamplification of aneurysms due to tissue degradation and blood flow revealed from FSI simulations},
journal = {Frontiers in Physiology},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {785780},
OPTnote = {},
OPTkey = {tissue degradation; aneurysms; fluidstructure interaction (FSI); hemodynamics; wall shear stress (WSS); Oscillatory shear index (OSI)},
DOI = {10.3389/fphys.2021.785780}
}
@PhDThesis{s.vakili20211,
OPTauthor = {S. Vakili},
title = {MultiPhaseField modelling of structure formation in metallic foams},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum, MaxPlanckInstitut f\"ur Eisenforschung},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.ramaswamyguruprasad20211,
author = {M. Ramaswamy Guru Prasad and A. Neogi and N. Vajragupta and R. Janisch and A. Hartmaier},
title = {Influence of temperature on void collapse in single crystal nickel under hydrostatic compression},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {2369},
OPTnote = {},
OPTkey = {molecular dynamics; void; hot isostatic pressing (hip);},
DOI = {https://doi.org/10.3390/ma14092369}
}
@article{m.shahmardanifirouzjah20211,
author = {M. Shahmardani Firouzjah and N. Vajragupta and A. Hartmaier},
title = {Influence of crystal plasticity parameters on the strain hardening behavior of polycrystals},
journal = {Crystals},
volume = {11},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {1473},
OPTnote = {},
OPTkey = {polycrystals; nonlocal crystal plasticity; homogenization method; Vocetype hardening law; micromechanical analysis},
DOI = {https://doi.org/10.3390/cryst11121473}
}
@article{s.li20211,
author = {S. Li and X. Yang and N. Vajragupta and W. Tang and A. Hartmaier and H. Li},
title = {The influence of postweld tempering temperatures on microstructure and strength in the stir zone of friction stir welded reduced activation ferritic/martensitic steel},
journal = {Materials Science and Engineering: A},
volume = {814},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {141224},
OPTnote = {},
OPTkey = {Reduced activation ferritic/martensitic steel; Friction stir welding; Postweld tempering; Microstructure evolution; Strengthening mechanism; Dislocation substructure},
DOI = {10.1016/j.msea.2021.141224}
}
@article{j.he20211,
author = {J. He and L. Cao and S. Makineni and B. Gault and G. Eggeler},
title = {Effect of interface dislocations on mass flow during high temperature and low stress creep of single crystal Nibase superalloys},
journal = {Scripta Materialia},
volume = {191},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {23–28},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2020.09.016}
}
@article{j.kundin20211,
author = {J. Kundin and H. Farhandi and K. P. Ganesan and R. S. M. Almeida and K. Tushtev and K. Rezwan},
title = {Phasefield modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix minicomposites},
journal = {Computational Materials Science},
volume = {190},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {110295},
OPTnote = {},
OPTkey = {grain growth; grain boundary diffusion; phasefield modeling; ceramic; matrix; composites; ceramic fibers; Nextel 610},
DOI = {10.1016/j.commatsci.2021.110295}
}
@article{s.starikov20211,
author = {S. Starikov and D. Smirnova and T. Pradhan and Y. Lysogorskiy and H. Chapman and M. Mrovec and R. Drautz},
title = {Angulardependent interatomic potential for largescale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models},
journal = {Physical Review Materials},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {063607},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.5.063607}
}
@MasterThesis{e.fedorov20211,
author = {E. Fedorov},
title = {Accelerated force field development using active learning: the case of advanced electrolytes for Liion batteries},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{j.schmidt20211,
author = {J. Schmidt},
title = {Prediction of Yld200418p anisotropic coefficients using ML methods},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{s.farzanehkalourazi20211,
author = {S. Farzaneh Kalourazi},
title = {Python based automated data correlation on aluminum cast alloys},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.neogi20211,
author = {A. Neogi and R. Janisch},
title = {Twinboundary assisted crack tip plasticity and toughening in lamellar \gamma TiAl},
journal = {Acta Materialia},
volume = {213},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {116924},
OPTnote = {},
OPTkey = {crack tip toughening; intermetallic; TiAl; molecular statics},
DOI = {10.1016/j.actamat.2021.116924}
}
@inproceedings{j.wu20211,
author = {J. Wu and W. Liu and N. Vajragupta and A. Hartmaier and J. Lian},
title = {A numerical investigation on the effects of porosity on the plastic anisotropy of additive manufactured stainless steel with various crystallographic textures},
OPTbooktitle = {ESAFORM 2021},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2021},
OPTpages = {},
OPTpublisher = {University of Liege,},
OPTnote = {},
OPTkey = {Additive Manufacturing; 316L Stainless Steel; Porosity; Anisotropy; Crystal Plasticity Finite Element Method; Representative Volume Elements},
DOI = {10.25518/esaform21.4308}
}
@article{x.zhang20211,
author = {X. Zhang and B. Mao and L. Mushongera and J. Kundin and Y. Liao},
title = {Laser powder bed fusion of titanium aluminides: an investigation on sitespecific microstructure evolution mechanism},
journal = {Materials & Design},
volume = {201},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {109501},
OPTnote = {},
OPTkey = {Laser powder bed fusion; titanium aluminides; phasefield modeling; cellular structure},
DOI = {10.1016/j.matdes.2021.109501}
}
@article{s.starikov20211,
author = {S. Starikov and D. Smirnova},
title = {Optimized interatomic potential for atomistic simulation of ZrNb alloy},
journal = {Computational Materials Science},
volume = {197},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {110581},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2021.110581}
}
@article{s.motaman20211,
author = {S. Motaman},
title = {The microstructural effects on the mechanical response of polycrystals: a comparative experimentalnumerical study on conventionally and additively manufactured metallic materials},
journal = {International Journal of Plasticity},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {102941},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.ijplas.2021.102941}
}

@MasterThesis{a.oswal20211,
author = {A. Oswal},
title = {Design and development of complex stressed polymermetal hybrid structures},
OPTmonth = {01},
year = {2021},
school = {TU Dortmund},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{w.hu20211,
author = {W. Hu},
title = {Generative deep neural networks for xray diffractograms decomposition},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.neogi20211,
author = {A. Neogi and H. Askari and N. Abdolrahim},
title = {Elastic and plastic deformation behavior of helium nanobubbled single crystal copper: an atomistic simulation study},
journal = {Journal of Nuclear Materials},
volume = {552},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {152988},
OPTnote = {},
OPTkey = {plasticity; radiation; gasbubble; superlattice},
DOI = {10.1016/j.jnucmat.2021.152988}
}
@article{p.metsch20211,
author = {P. Metsch and R. Schiedung and I. Steinbach and M. Kästner},
title = {Benchmark for the coupled magnetomechanical boundary value problem in magnetoactive elastomers},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {2380},
OPTnote = {},
OPTkey = {magnetoactive elastomers; strong magnetomechanical coupling; benchmark},
DOI = {10.3390/ma14092380}
}
@article{a.marquardt20211,
author = {A. Marquardt and E. Mahmoudinezhad Zirdehi and F. Varnik and Y. Shen and K. Neuking and K. Neuking and G. Eggeler},
title = {A mechanical analysis of chemically stimulated linear shape memory polymer actuation},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {481},
OPTnote = {},
OPTkey = {shape memory polymers; ESTANE ETE 75DT3; influence of solvents on glass temperature; chemically triggered actuation; actuator performance},
DOI = {10.3390/ma14030481}
}
@article{n.volz20211,
author = {N. Volz and F. Xue and A. Bezold and C. Zenk and S. G. Fries and J. Schreuer and S. Neumeier and M. Göken},
title = {Design of a Co–Al–W–Ta alloy series with varying \gamma′ volume fraction and their thermophysical properties},
journal = {Metallurgical and Materials Transactions A},
volume = {52},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {3931–3944},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166102106353y}
}
@MasterThesis{s.s.kumtamukkula20211,
author = {S. S. Kumtamukkula},
title = {Exploring deep generative modeling approaches with 2D to 3D polycrystalline icrostructures generation},
OPTmonth = {01},
year = {2021},
school = {RuhrUniverisit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.kalfhaus20211,
author = {T. Kalfhaus and H. J. Schaar and F. Thaler and B. Ruttert and D. Sebold and J. Frenzel and I. Steinbach and W. Theisen and O. Guillon and T. W. Clyne and R. Vaßen},
title = {Path to singlecrystalline repair and manufacture of Nibased superalloy using directional annealing},
journal = {Surface and Coatings Technology},
volume = {405},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {126494},
OPTnote = {},
OPTkey = {thermal spray; superalloy; nickel alloys; annealing; bridgman technique;},
DOI = {https://doi.org/10.1016/j.surfcoat.2020.126494}
}
@MasterThesis{i.sravanidandu20211,
author = {I. Sravani Dandu},
title = {Identification of mechanical properties from incremental indentation test},
OPTmonth = {01},
year = {2021},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{m.ramaswamyguruprasad20211,
OPTauthor = {M. Ramaswamy Guru Prasad},
title = {Microstructuresensitive modeling of mechanical behavior of polycrystalline metals and superalloys},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{f.habiyaremye20211,
author = {F. Habiyaremye and A. Guitton and F. Schäfer and J. Frenzel and G. Laplanche and N. Maloufi},
title = {Plasticity induced by nanoindentation in a CrCoNi mediumentropy alloy studied by accurate electron channeling contrast imaging revealing dislocationlow angle grain boundary interactions},
journal = {Materials Science and Engineering: A},
volume = {817},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {141364},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.msea.2021.141364}
}
@article{k.abrahams20211,
author = {K. Abrahams and S. Zomorodpoosh and A. Riyahi khorasgani and I. Roslyakova and I. Steinbach and J. Kundin},
title = {Automated assessment of a kinetic database for fcc CoCrFeMnNi high entropy alloys},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {29},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {055007},
OPTnote = {},
OPTkey = {atomic mobilities; automated assessments; CALPHAD databases; crossvalidation;},
DOI = {10.1088/1361651x/abf62b}
}
@article{a.chauniyal20211,
author = {A. Chauniyal and G. Dehm and R. Janisch},
title = {On the role of preexisting defects in influencing hardness in nanoscale indentations—insights from atomistic simulations},
journal = {Journal of Mechanics and Physics of Solids},
volume = {154},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {104511},
OPTnote = {},
OPTkey = {indentation and hardness (A); strengthening and mechanisms (A); preexisting defects (B); numerical algorithms (C)},
DOI = {10.1016/j.jmps.2021.104511}
}
@MasterThesis{y.lee20211,
author = {Y. Lee},
title = {Prediciton of the loadpath dependent bahavior of a polycrystalline material by micromechanical modeling},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.kundin20211,
author = {J. Kundin and I. Steinbach and K. Abrahams and S. V. Divinski},
title = {Pairexchange diffusion model for multicomponent alloys revisited},
journal = {Materialia},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {101047},
OPTnote = {},
OPTkey = {Multicomponent diffusion; pairdiffusion model; Onsager relations; atomic mobilities; interdiffusion coefficients},
DOI = {10.1016/j.mtla.2021.101047}
}
@article{a.obaied20211,
author = {A. Obaied and F. Tang and I. Roslyakova and M. to Baben},
title = {‘‘2 1/2th’’ generation Calphad databases: Extrapolating heat capacities of elements and compounds to 0K},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {75},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {102352},
OPTnote = {},
OPTkey = {Third generation CALPHAD databases; SGTE Extension to 0 Kelvin; Statistical analysis; Ridge regression},
DOI = {10.1016/j.calphad.2021.102352}
}
@PhDThesis{r.srinivasvaranasi20211,
OPTauthor = {R. Srinivas Varanasi},
title = {Mechanismsm of refinement and deformation of novel ultrafinegrained medium manganese steels with improved mechanical properties},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{d.piorunek20211,
author = {D. Piorunek and O. Oluwaseyi and J. Frenzel and A. Kostka and H. Maier and C. Somsen and G. Eggeler},
title = {Effect of offstoichiometric compositions on microstructures and phase transformation behavior in NiCuPdTiZrHf high entropy shape memory alloys},
journal = {Journal of Alloys and Compounds},
volume = {857},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {157467},
OPTnote = {},
OPTkey = {high entropy alloy; shape memory alloy; alloy design; martensitic transformation; thermodynamic constitution; microstructure},
DOI = {10.1016/j.jallcom.2020.157467}
}
@article{m.ahmed20211,
author = {M. Ahmed and O. Horst and A. Obaied and I. Steinbach and I. Roslyakova},
title = {Automated image analysis for quantification of materials microstructure evolution},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {29},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {055012},
OPTnote = {},
OPTkey = {automated image analysis; quantification of microstructure evolution; creep; scanning electron microscopymicrographs; \gamma/\gamma' microstructure; supervised machine learning; feature extraction},
DOI = {10.1088/1361651X/abfd1a}
}
@article{j.jenke20211,
author = {J. Jenke and A. N. C. Ladines and T. Hammerschmidt and D. G. Pettifor and R. Drautz},
title = {Tightbinding bond parameters for dimers across the periodic table from densityfunctional theory},
journal = {Physical Review Materials},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {023801},
OPTnote = {},
OPTkey = {DFT; tightbinding},
DOI = {10.1103/PhysRevMaterials.5.023801}
}
@article{y.lysogorskiy20211,
author = {Y. Lysogorskiy and C. van der Oord and A. Bochkarev and S. Menon and M. Rinaldi and T. Hammerschmidt and M. Mrovec and A. Thompson and G. Csányi and C. Ortner and R. Drautz},
title = {Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon},
journal = {npj Computational Materials},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {97},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s41524021005599}
}
@PhDThesis{a.chauniyal20211,
OPTauthor = {A. Chauniyal},
title = {Deformation behavior of lamellar TiAl alloys – an atomistic study},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.gupta20211,
author = {A. Gupta and B. Tas and D. Korbmacher and B. Dutta and Y. Neitzel and B. Grabowski and T. Hickel and V. Esin and S. V. Divinski and G. Wilde and J. Neugebauer},
title = {A combined experimental and firstprinciples based assessment of finitetemperature thermodynamic properties of intermetallic Al$_3$Sc},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {1837},
OPTnote = {},
OPTkey = {ab initio; AlSc alloys; heat capacity; coefficient of thermal expansion; precipitation},
DOI = {10.3390/ma14081837}
}
@MasterThesis{j.jeon20211,
author = {J. Jeon},
title = {Crystal structure and mechanical properties of Crrich hard phases of type M7C3 in Febased alloys  simulation and experimental validation},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.cevik20211,
author = {M. Cevik and P. Thome and G. Eggeler and J. Frenzel},
title = {A 3D analysis of dendritic solidification and mosaicity in Nibased single crystal superalloys},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {4904},
OPTnote = {},
OPTkey = {single crystal superalloys; seeded Bridgman solidification; competitive dendrite growth; mosaicity; quantitative tomographic characterization},
DOI = {10.3390/ma14174904}
}
@article{m.shahmardanifirouzjah20211,
author = {M. Shahmardani Firouzjah and A. Hartmaier},
title = {Constitutive modeling of cyclic plasticity at elevated temperatures for a nickelbased superalloy},
journal = {International Journal of Fatigue},
volume = {151},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {106353},
OPTnote = {},
OPTkey = {low cycle fatigue; nickelbased superalloy; parameter identification; phenomenological constitutive model},
DOI = {https://doi.org/10.1016/j.ijfatigue.2021.106353}
}
@article{h.j.schaar20211,
author = {H. J. Schaar and I. Steinbach and M. Tegeler},
title = {Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al},
journal = {Metals},
volume = {11},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {2012},
OPTnote = {},
OPTkey = {nickel alloy; phasefield model; electron beam methods; directional solidification; microstructure},
DOI = {10.3390/met11122012}
}
@article{l.zhao20211,
author = {L. Zhao and J. Zhang and J. Pfetzing and M. Alam and A. Hartmaier},
title = {Depthsensing ductile and brittle deformation in $_3$CSiC under Berkovich nanoindentation},
journal = {Materials & Design},
volume = {197},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {109223},
OPTnote = {},
OPTkey = {3CSiC; berkovich nanoindentation; brittle fracture; finite element simulation; crystal plasticity; cohesive zone model},
DOI = {10.1016/j.matdes.2020.109223}
}
@article{s.lu20211,
author = {S. Lu and J. Zhang and Z. Li and X. Wang and A. Hartmaier and J. Xu and T. Sun},
title = {Cutting pathdependent machinability of SiCp/Al composite under multistep ultraprecision diamond cutting},
journal = {Chinese Journal of Aeronautics},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {241252},
OPTnote = {},
OPTkey = {cutting path; diamond cutting; finite element simulation; particletool interaction; SiCp/Al composites},
DOI = {https://doi.org/10.1016/j.cja.2020.07.039}
}
@article{a.ferrari20211,
author = {A. Ferrari and Y. Lysogorskiy and R. Drautz},
title = {Design of refractory compositionally complex alloys with optimal mechanical properties},
journal = {Physical Review Materials},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {063606},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.5.063606}
}
@article{e.tamsen20211,
author = {E. Tamsen and D. Balzani},
title = {A general, implicit, finitestrain FE$^2$ framework for the simulation of dynamic problems on two scales},
journal = {Computational Mechanics},
volume = {67},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {1375–1394},
OPTnote = {},
OPTkey = {computational homogenization; multiscale dynamics; microscopic inertia; RVE; volume constraint; consistent tangent modulus},
DOI = {10.1007/s00466021019938}
}
@MasterThesis{a.w.paivadonascimento20211,
author = {A. W. Paiva do Nascimento},
title = {An optimized method to determine advanced yield surface initial parameters for sheet metal forming applications},
OPTmonth = {01},
year = {2021},
school = {RuhrUniverisit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.rinaldi20211,
author = {M. Rinaldi and M. Mrovec and M. Fähnle and R. Drautz},
title = {Determination of spinwave stiffness in the FeSi system using firstprinciples calculations},
journal = {Physical Review B},
volume = {104},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {064413},
OPTnote = {},
OPTkey = {iron; silicon; magnetism; dft;},
DOI = {10.1103/PhysRevB.104.064413}
}

@article{a.paulsen20211,
author = {A. Paulsen and D. Piorunek and D. Langenkämper and J. Frenzel and G. Eggeler},
title = {Laboratoryscale processing and performance assessment of Ti–Ta hightemperature shape memory spring actuators},
journal = {Shape Memory and Superelasticity},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {222–234},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s40830021003341}
}
@article{n.volz20211,
author = {N. Volz and F. Xue and C. H. Zenk and A. Bezold and S. Gabel and A. P. A. Subramanyam and R. Drautz and T. Hammerschmidt and S. K. Makineni and B. Gault and M. Göken and S. Neumeier},
title = {Understanding creep of a singlecrystalline CoAlWTa superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy},
journal = {Acta Materialia},
volume = {214},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {117019},
OPTnote = {},
OPTkey = {Cobase superalloys; directional coarsening; creep; stacking fault energy; DFT},
DOI = {10.1016/j.actamat.2021.117019}
}
@article{e.zirdehi20211,
author = {E. Zirdehi and G. Eggeler and F. Varnik},
title = {On the size effect of additives in amorphous shape memory polymers},
journal = {Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {327},
OPTnote = {},
OPTkey = {shape memory polymers; size effect of additives; molecular dynamics simulations},
DOI = {10.3390/ma14020327}
}
@article{l.zhao20211,
author = {L. Zhao and J. Zhang and A. Hartmaier},
title = {Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibrationassisted diamond cutting},
journal = {Ceramics International},
volume = {47},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {23582366},
OPTnote = {},
OPTkey = {3C–SiC; hardbrittle; machinability; vibrationassisted cutting; molecular dynamics simulation},
DOI = {10.1016/j.ceramint.2020.09.078}
}
@article{p.maffettone20211,
author = {P. Maffettone and  L. Banko and P. Cui and Y. Lysogorskiy and M. A Little and D. Olds and A. Ludwig and A. I Cooper},
title = {Crystallography companion agent for highthroughput materials discovery},
journal = {Nature Computational Science},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {290297},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s43588021000592}
}
@MasterThesis{s.s.hurain20211,
author = {S. S. Hurain},
title = {Anisotropic grain growth in ceramics in presence of grain boundary segregations},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.m.bruns20211,
author = {M. M. Bruns and M. R. Hassani and F. Varnik and A. Hassanpour and S. V. Divinski and G. Wilde},
title = {Decelerated aging in metallic glasses by low temperature thermal cycling},
journal = {Physical Review Research},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {013234},
OPTnote = {},
OPTkey = {amorphous materials; metallic glasses; differential scanning calorimetry; heat treatment; meltspinning; molecular dynamics},
DOI = {10.1103/PhysRevResearch.3.013234}
}
@article{l.romaner20211,
author = {L. Romaner and T. Pradhan and R. Drautz and M. Mrovec},
title = {Theoretical investigation of the 70.5 mixed dislocations in bodycentered cubic transition metals},
journal = {Acta Materialia},
volume = {217},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {117154},
OPTnote = {},
OPTkey = {bcc metals; dislocation; atomistic simulations;},
DOI = {10.1016/j.actamat.2021.117154}
}
@MasterThesis{m.u.hassan20211,
author = {M. U. Hassan},
title = {Influence of Wconcentration on creepbehavior and phase stability in polycrystalline Nibased superalloys},
OPTmonth = {01},
year = {2021},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{v.khalili20211,
author = {V. Khalili and S. Moslemi and J. Frenzel and W. Theisen and G. Eggeler},
title = {Surface metal matrix nanocomposite of magnesium/hydroxyapatite produced by stircentrifugal casting},
journal = {Surface and Coatings Technology},
volume = {406},
OPTnumber = {},
OPTmonth = {01},
year = {2021},
OPTpages = {126654},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.surfcoat.2020.126654}
}
@article{a.biswas20201,
author = {A. Biswas and M. Ramaswamy Guru Prasad and N. Vajragupta and A. Kostka and T. Niendorf and A. Hartmaier},
title = {Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction},
journal = {Advanced Engineering Materials},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {1901416},
OPTnote = {},
OPTkey = {additive manufacturing; electron backscatter diffraction; micromechanical modelings; 316L stainless steels},
DOI = {10.1002/adem.201901416}
}
@article{h.m.sajjad20201,
author = {H. M. Sajjad and H. u. Hassan and M. Kuntz and B. J. Schaefer and P. Sonnweber-Ribic and A. Hartmaier},
title = {Inverse method to determine fatigue properties of materials by combining cyclic indentation and numerical simulation},
journal = {Materials, Special Issue Recent Advances in Mechanisms of Fracture and Fatigue},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {3126},
OPTnote = {},
OPTkey = {cyclic indentation; Vickers hardness; inverse analysis; numerical simulations; cyclic material properties; fatigue life},
DOI = {10.3390/ma13143126}
}
@article{z.wang20201,
author = {Z. Wang and J. Zhang and A. Ma and A. Hartmaier and T. Sun},
title = {On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation},
journal = {Materials Today Communications},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101314},
OPTnote = {},
OPTkey = {nanoindentation; single crystalline; copper; indentation size effect; plastic zone size; crystal plasticity; finite element; simulation},
DOI = {10.1016/j.mtcomm.2020.101314}
}
@article{j.kundin20201,
author = {J. Kundin and I. Steinbach},
title = {Quantumphasefield: from the Broglie–Bohm doublesolution program to doublon networks},
journal = {Zeitschrift f\"ur Naturforschung},
volume = {75},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {155170},
OPTnote = {},
OPTkey = {},
DOI = {10.1515/zna20190343}
}
@article{a.chauniyal20201,
author = {A. Chauniyal and R. Janisch},
title = {Influence of lattice misfit on the deformation behaviour of \alpha2/\gamma lamellae in TiAl alloys},
journal = {Materials Science and Engineering: A},
volume = {796},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {140053},
OPTnote = {},
OPTkey = {simulations; micromechanics; TiAl; intermetallics; grains and interfaces; residual stresses},
DOI = {10.1016/j.msea.2020.140053}
}
@article{h.f.m.a.salama20201,
author = {H. F. M. A. Salama and J. Kundin and O. Shchyglo and V. Mohles and K. Marquardt and I. Steinbach},
title = {Role of inclination dependence of grain boundary energy on the microstructure evolution during grain growth},
journal = {Acta Materialia},
volume = {188},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {641651},
OPTnote = {},
OPTkey = {anisotropic grain boundary energy; grain growth; phasefield method},
DOI = {10.1016/j.actamat.2020.02.043}
}
@MasterThesis{f.o.okoro20201,
author = {F. O. Okoro},
title = {Atomistic diffusion processes in Nibased superalloys  model systems with up to four components},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{h.m.sajjad20201,
OPTauthor = {H. M. Sajjad},
title = {Constitutive modeling of cyclic plasticity and parameter assessment by inverse methods},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}

@article{z.wang20201,
author = {Z. Wang and J. Zhang and Z. Xu and G. Li and H. Zhang and Z. Li and H. u. Hassan and F. Fang and A. Hartmaier and T. Sun},
title = {Crystal anisotropydependent shear angle variation in orthogonal cutting of single crystalline copper},
journal = {Precision Engineering},
volume = {63},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {4148},
OPTnote = {},
OPTkey = {diamond cutting; single crystalline copper; crystal anisotropy; shear angle; crystal plasticity finite element},
DOI = {10.1016/j.precisioneng.2020.01.006}
}
@article{m.ramaswamyguruprasad20201,
author = {M. Ramaswamy Guru Prasad and S. Gao and N. Vajragupta and A. Hartmaier},
title = {Influence of trapped gas on pore healing under hot isostatic pressing in nickelbase superalloys},
journal = {Crystals},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {1147},
OPTnote = {},
OPTkey = {porosity; HIP; superalloys; crystal plasticity; additive manufacturing},
DOI = {10.3390/cryst10121147}
}
@article{a.s.everhardt20201,
author = {A. S. Everhardt and T. Denneulin and A. Grünebohm and Y.-T. Shao and P. Ondrejkovic and S. Zhou and N. Domingo and G. Catalan and J. Hlinka and J.-M. Zuo and S. Matzen and B. Noheda},
title = {Temperatureindependent giant dielectric response in transitional BaTiO$_3$ thin films},
journal = {Applied Physics Reviews},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {011402},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.5122954}
}
@article{s.menon20201,
author = {S. Menon and G. Díaz Leines and R. Drautz and J. Rogal},
title = {Role of preordered liquid in the selection mechanism of crystal polymorphs during nucleation},
journal = {The Journal of Chemical Physics},
volume = {153},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {104508},
OPTnote = {},
OPTkey = {crystallography; molecular dynamics; Voronoi polyhedra; crystallization; supercooling; phase transitions; crystal structure; polymorphism; molybdenum; atomistic simulations;},
DOI = {10.1063/5.0017575}
}
@article{a.stamminger20201,
author = {A. Stamminger and B. Ziebarth and M. Mrovec and T. Hammerschmidt and R. Drautz},
title = {Fast diffusion mechanism in Li$_4$P$_2$S$_6$ via a concerted process of interstitial Li ions},
journal = {RSC Advances},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {1071510722},
OPTnote = {},
OPTkey = {DFT; battery materials; diffusion},
DOI = {10.1039/d0ra00932f}
}
@MasterThesis{s.pemma20201,
author = {S. Pemma},
title = {Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation},
OPTmonth = {01},
year = {2020},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{e.mahmoudinezhadzirdehi20201,
author = {E. Mahmoudinezhad Zirdehi and T. Voigtmann and F. Varnik},
title = {Multiple character of nonmonotonic sizedependence for relaxation dynamics in polymerparticle and binary mixtures},
journal = {Journal of Physics  Condensed Matter},
volume = {32},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {275104},
OPTnote = {},
OPTkey = {glass transition; nonmonotonic effects; mode coupling theory; colloidal mixtures; linear polymer chain;},
DOI = {10.1088/1361648X/ab757c}
}
@MasterThesis{u.rehman20201,
author = {U. Rehman},
title = {The effect of Vanadium on the microstructure and mechanical properties of microalloyed steel},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.slapakova20201,
author = {M. Slapakova and A. Zendegani and C. Liebscher and T. Hickel and J. Neugebauer and T. Hammerschmidt and A. Ormeci and J. Grin and G. Dehm and K. S. Kumar and F. Stein},
title = {Atomic scale configuration of planar defects in the Nbrich C$_14$ Laves phase NbFe$_2$},
journal = {Acta Materialia},
volume = {183},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {362376},
OPTnote = {},
OPTkey = {laves phase; scanning transmission electron microscopy; density functional theory},
DOI = {10.1016/j.actamat.2019.11.004}
}
@article{s.starikov20201,
author = {S. Starikov and I. Gordeev and Y. Lysogorskiy and L. Kolotova and S. Makarov},
title = {Optimized interatomic potential for study of structure and phase transitions in SiAu and SiAl systems},
journal = {Computational Materials Science},
volume = {184},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109891},
OPTnote = {},
OPTkey = {silicon; phase transition; interatomic potential; Simetal alloy},
DOI = {10.1016/j.commatsci.2020.109891}
}
@article{z.xu20201,
author = {Z. Xu and F. Fang and L. Liu and Z. He and D. Tian and A. Hartmaier and J. Zhang and X. Luo and M. Rommel and K. Nordlund and G. Zhang},
title = {Nanocutting mechanism of 6HSiC investigated by scanning electron microscope online observation and stressassisted and ion implantassisted approaches},
journal = {The International Journal of Advanced Manufacturing Technology},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {3869–3880},
OPTnote = {},
OPTkey = {diamond turning; silicon carbide; phase transformation; surface integrity; MD simulation; ion beam machining},
DOI = {10.1007/s00170019048866}
}
@article{z.wang20201,
author = {Z. Wang and J. Zhang and A. Ma and A. Hartmaier and T. Sun},
title = {On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation},
journal = {Materials Today Communications},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101314},
OPTnote = {},
OPTkey = {Nanoindentation; single crystalline; copper; indentation size effect; plastic zone size; crystal plasticity; finite element simulation},
DOI = {10.1016/j.mtcomm.2020.101314}
}
@article{n.h.paulson20201,
author = {N. H. Paulson and S. Zomorodpoosh and I. Roslyakova and M. Stan},
title = {Comparison of statisticallybased methods for automated weighting of experimental data in CALPHADtype assessment},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {68},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101728},
OPTnote = {},
OPTkey = {automated weighting; statistical methods; CALPHADType assessment; heat capacity; enthalpy},
DOI = {10.1016/j.calphad.2019.101728}
}
@article{y.liang20201,
author = {Y. Liang and G. Díaz Leines and R. Drautz and J. Rogal},
title = {Identification of a multidimensional reaction coordinate for crystal nucleation in Ni$_3$Al},
journal = {The Journal of Chemical Physics},
volume = {152},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {224504},
OPTnote = {},
OPTkey = {condensed matter physics; reaction mechanisms; molecular dynamics; free energy landscapes; transition state theory; phase transitions; alloys; crystallization; statistical mechanics theories and methods; entropy},
DOI = {10.1063/5.0010074}
}
@PhDThesis{w.amin20201,
OPTauthor = {W. Amin},
title = {Micromechanical modeling of metals using strain gradient crystal plsticitycoupled phase field model},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.a.ali20201,
author = {M. A. Ali and J. V. Görler and I. Steinbach},
title = {Role of coherency loss on rafting behavior of Nibased superalloys},
journal = {Computational Materials Science},
volume = {171},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109279},
OPTnote = {},
OPTkey = {NiAl; superalloys; phasefield simulation; plasticity; rafting.},
DOI = {https://doi.org/10.1016/j.commatsci.2019.109279}
}
@article{m.a.ali20201,
author = {M. A. Ali and W. Amin and O. Shchyglo and I. Steinbach},
title = {45degree rafting in Nibased superalloys: a combined phasefield and strain gradient crystal plasticity study},
journal = {International Journal of Plasticity},
volume = {128},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {102659},
OPTnote = {},
OPTkey = {superalloys; dislocations; rafting;directional coarsening; phase field; crystal plasticity},
DOI = {10.1016/j.ijplas.2020.102659}
}
@MasterThesis{m.ahmed20201,
author = {M. Ahmed},
title = {Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel},
OPTmonth = {01},
year = {2020},
school = {RuhrUnivesit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{aslamahmed20201,
author = {Aslam Ahmed},
title = {Thermodynamics of binary alloys at atomistic scale},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{m.u.shoaib20201,
author = {M. U. Shoaib},
title = {Sustainable secondary packaging materials: tribology and wear},
OPTmonth = {01},
year = {2020},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.ramaswamyguruprasad20201,
author = {M. Ramaswamy Guru Prasad and A. Biswas and W. Amin and S. Gao and K. Geenen and J. Lian and A. Röttger and N. Vajragupta and A. Hartmaier},
title = {Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling},
journal = {Advanced Engineering Materials},
volume = {},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {2000641},
OPTnote = {},
OPTkey = {additive manufacturing; crystal plasticity; damage; finite element method; porosity evolution},
DOI = {10.1002/adem.202000641}
}
@article{z.wang20201,
author = {Z. Wang and J. Zhang and G. Li and H. Zhang and H. u. Hassan and A. Hartmaier and T. Sun},
title = {Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper},
journal = {Journal of Materials Processing Technology},
volume = {276},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {116400},
OPTnote = {},
OPTkey = {diamond cutting; polycrystalline copper; grain boundary surface step; crystal plasticity finite element},
DOI = {10.1016/j.jmatprotec.2019.116400}
}
@article{a.y.zhizhchenko20201,
author = {A. Y. Zhizhchenko and P. Tonkaev and D. Gets and A. Larin and D. Zuev and S. Starikov and E. V. Pustovalov and A. M. Zakharenko and S. A. Kulinich and S. Juodkazis and A. A. Kuchmizhak and S. V. Makarov},
title = {Lightemitting nanophotonic designs enabled by ultrafast  laser processing of halide perovskites},
journal = {Small},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {2000410},
OPTnote = {},
OPTkey = {halide perovskites; lasing; light emission; metasurfaces; nanostructures; structural coloration},
DOI = {10.1002/smll.202000410}
}
@article{m.a.stricker20201,
author = {M. A. Stricker and B. Yin and E. Mak and W. Curtin},
title = {Machine learning for metallurgy II. A neuralnetwork potential for magnesium},
journal = {Physical Review Materials},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {103602},
OPTnote = {},
OPTkey = {ductility; elastic deformation; elastic modulus; electronic structure; fracture; line defects; plastic deformation; plasticity; point defects; potential energy surfaces; stacking faults; twinning; elemental metals; surfaces; density functional theory; mac},
DOI = {10.1103/PhysRevMaterials.4.103602}
}
@MasterThesis{m.fathidoost20201,
author = {M. Fathidoost},
title = {Accelerated exploration of microstructurepropertyrelation in composites via featurebased and voxelbased machine learning techniques},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.obaied20201,
author = {A. Obaied and B. Bocklund and S. Zomorodpoosh and L. Zhang and R. Otis and Z.-K. Liu and I. Roslyakova},
title = {Thermodynamic reassessment of pure chromium using modified segmented regression model},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {69},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101762},
OPTnote = {},
OPTkey = {chromium; thermodynamic properties; third generation CALPHAD databases; sigmoid function; segmented regression},
DOI = {10.1016/j.calphad.2020.101762}
}
@MasterThesis{d.ivanova20201,
author = {D. Ivanova},
title = {Atomistic modelling of the interface between fcc and σ phases},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{b.j.schaefer20201,
OPTauthor = {B. J. Schaefer},
title = {Micromechanical modelling of fatigue crack initiation in the martensitic highstrength steel SAE 4150},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.a.korneva20201,
author = {M. A. Korneva and S. Starikov and A. P. Zhilyaev and I. S. Ahkatov and P. A. Zhilyaev},
title = {Atomistic modeling of grain boundary migration in nickel},
journal = {Advanced Engineering Materials},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {2000115},
OPTnote = {},
OPTkey = {activation energy; grain boundary migration; molecular dynamics simulations; Ni polycrystalline; recrystallization},
DOI = {10.1002/adem.202000115}
}
@article{z.wang20201,
author = {Z. Wang and J. Zhang and G. Li and Z. Xu and H. Zhang and A. Hartmaier and F. Fang and T. Sun},
title = {Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper},
journal = {Nanomanufacturing and Metrology},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {123–132},
OPTnote = {},
OPTkey = {diamond cutting; polycrystalline copper; anisotropy; grain boundary; crystal plasticity finite element},
DOI = {10.1007/s41871020000609}
}
@article{c.bonnekoh20201,
author = {C. Bonnekoh and J. Reiser and A. Hartmaier and S. Bonk and A. Hoffmann and M. Rieth},
title = {The brittletoductile transition in coldrolled tungsten sheets: the ratelimiting mechanism of plasticity controlling the BDT in ultrafinegrained tungsten},
journal = {Journal of Materials Science},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {12314–12337},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s10853020048015}
}
@article{h.wang20201,
author = {H. Wang and T. Krüger and F. Varnik},
title = {Effects of size and elasticity on the relation between flow velocity and wall shear stress in sidewall aneurysms: A lattice Boltzmannbased computer simulation study},
journal = {PLOS ONE},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {e0227770},
OPTnote = {},
OPTkey = {sidewall aneurysm; wall shear stress; tissueelasticity; lattice Boltzmann},
DOI = {10.1371/journal.pone.0227770}
}
@article{l.zhao20201,
author = {L. Zhao and M. Alam and J. Zhang and R. Janisch and A. Hartmaier},
title = {Amorphizationgoverned elastoplastic deformation under nanoindentation in cubic (3C) silicon carbide},
journal = {Ceramics International},
volume = {46},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {12470–12479},
OPTnote = {},
OPTkey = {3C–SiC; nanoindentation; plasticity; amorphization; molecular dynamics simulation},
DOI = {10.1016/j.ceramint.2020.02.009}
}
@article{y.a.genenko20201,
author = {Y. A. Genenko and R. Khachaturyan and I. S. Vorotiahin and J. Schultheiß and J. E. Daniels and A. Grünebohm and J. Koruza},
title = {Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics},
journal = {Physical Review B},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {064107},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.102.064107}
}
@MasterThesis{q.ali20201,
author = {Q. Ali},
title = {Ab initio informed Monte Carlo simulation for magnetic and thermodynamic properties of rare earth based alloys},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.hartmaier20201,
author = {A. Hartmaier},
title = {Dataoriented constitutive modeling of plasticity in metals},
journal = {Materials},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {1600},
OPTnote = {},
OPTkey = {plasticity; machine learning; constitutive modeling},
DOI = {10.3390/ma13071600}
}
@article{r.hubek20201,
author = {R. Hubek and M. Seleznev and I. Binkowski and M. Peterlechner and S. V. Divinski and G. Wilde},
title = {Intrinsic heterogeneity of shear banding: hints from diffusion and relaxation measurements of Co microalloyed PdNiPbased glass},
journal = {Journal of Applied Physics},
volume = {127},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {115109},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.5142162}
}
@MasterThesis{a.saxena20201,
author = {A. Saxena},
title = {Machine learning the formation of defect phases in aluminium alloys},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{a.ezeabasili20201,
author = {A. Ezeabasili},
title = {The influence of bond coat (BC) surface characteristics on the lifetime of thermal barrier coatings (TBCs)},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.n.c.ladines20201,
author = {A. N. C. Ladines and T. Hammerschmidt and R. Drautz},
title = {BOPcat software package for the construction and testing of tightbinding models and bondorder potentials},
journal = {Computational Materials Science},
volume = {173},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109455},
OPTnote = {},
OPTkey = {tightbinding; bondorder potentials; atomistic simulations},
DOI = {10.1016/j.commatsci.2019.109455}
}
@article{j.kundin20201,
author = {J. Kundin and R. S. M. Almeida and H. F. M. A. Salama and H. Farhandi and K. Tushtev and K. Rezwan},
title = {Phasefield simulation of abnormal anisotropic grain growth in polycrystalline ceramic fibers},
journal = {Computational Materials Science},
volume = {185},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109926},
OPTnote = {},
OPTkey = {abnormal grain growth; anisotropic surface energy; anisotropic mobility; phasefield modeling; alumina fibers; ceramics},
DOI = {https://doi.org/10.1016/j.commatsci.2020.109926}
}
@article{m.shahmardanifirouzjah20201,
author = {M. Shahmardani Firouzjah and N. Vajragupta and A. Hartmaier},
title = {Robust optimization scheme for inverse method for crystal plasticity model parametrization},
journal = {Materials},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {735},
OPTnote = {},
OPTkey = {nanoindentation test; inverse analysis; trustregionreflective algorithm; nonlocal crystal plasticity; geometry necessary dislocation; BCC material},
DOI = {10.3390/ma13030735}
}
@article{d.smirnova20201,
author = {D. Smirnova and S. Starikov and G. Díaz Leines and Y. Liang and N. Wang and I. Abrikosov and D. G. Sangiovanni and R. Drautz and M. Mrovec},
title = {Atomistic description of selfdiffusion in molybdenum: a comparative theoretical study of nonArrhenius behavior},
journal = {Physical Review Materials},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {013605},
OPTnote = {},
OPTkey = {molybdenum; diffusion; DFT; classical potentials; vacancy},
DOI = {10.1103/PhysRevMaterials.4.013605}
}
@article{n.vajragupta20201,
author = {N. Vajragupta and S. Maassen and T. Clausmeyer and D. Brands and J. Schröder and A. Hartmaier},
title = {Micromechanical modeling of DP600 steel: from microstructure to the sheet metal forming process},
journal = {Procedia Manufacturing},
volume = {47},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {15401547},
OPTnote = {},
OPTkey = {micromechanical modeling; representative volume element; crystal plasticity; beam element},
DOI = {10.1016/j.promfg.2020.04.347}
}
@article{v.mohles20201,
author = {V. Mohles},
title = {3D front tracking model for interfaces with anisotropic energy},
journal = {Computational Materials Science},
volume = {176},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109534},
OPTnote = {},
OPTkey = {grain boundary energy; interface energy anisotropy; front tracking model; particle shape; zener drag;},
DOI = {10.1016/j.commatsci.2020.109534}
}
@MasterThesis{e.norouzi20201,
author = {E. Norouzi},
title = {Analysis and application of machine learning aproaches to identify parameters of a viscoplastic material model based on numerical and experimental data of copper},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{e.vandergiessen20201,
author = {E. van der Giessen and P. A. Schultz and N. Bertin and V. V. Butalov and W. Cai and G. Csanyi and S. M. Foiles and M. G. D. Geers and C. Gonzales and M. Hütter and W. K. Kim and D. Kochmann and J. Llorca and A. E. Mattson and J. Rottler and A. Shluger and R. B. Sills and I. Steinbach and A. Strachan and E. B. Tadmor},
title = {Roadmap on multiscale materials modeling},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {28},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {043001},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/ab7150}
}
@article{l.f.zhu20201,
author = {L.-F. Zhu and F. Körmann and A. V. Ruban and J. Neugebauer and B. Grabowski},
title = {Performance of the standard exchangecorrelation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni},
journal = {Physical Review B},
volume = {101},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {144108},
OPTnote = {},
OPTkey = {Crystal melting, Firstprinciples calculations, Thermodynamics},
DOI = {10.1103/PhysRevB.101.144108}
}
@MasterThesis{s.amariamir20201,
author = {S. Amariamir},
title = {Combining active and transfer learning for dataguided search of new materials},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.d.p.tumminello20201,
author = {S. D. P. Tumminello and M. Palumbo and J. Koßmann and T. Hammerschmidt and P. R. Alonso and S. Sommadossi and S. G. Fries},
title = {DFTCEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds},
journal = {Metals},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {1142},
OPTnote = {},
OPTkey = {DFT; Calphad; NiAl; phase diagram},
DOI = {10.3390/met10091142}
}
@article{s.e.restrepo20201,
author = {S. E. Restrepo and M. Mrovec and A. T. Paxton},
title = {Density functional theory calculations of iron  vanadium carbide interfaces and the effect of hydrogen},
journal = {International Journal of Hydrogen Energy},
volume = {45},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {23822389},
OPTnote = {},
OPTkey = {Hydrogen embrittlement; interfaces; vanadium carbide; DFT},
DOI = {10.1016/j.ijhydene.2019.11.102}
}
@article{l.banko20201,
author = {L. Banko and Y. Lysogorskiy and D. Grochla and D. Naujoks and R. Drautz and A. Ludwig},
title = {Predicting structure zone diagrams for thin film synthesis by generative machine learning},
journal = {Communications Materials},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {15},
OPTnote = {},
OPTkey = {structural properties; synthesis and processing},
DOI = {10.1038/s4324602000172}
}
@article{a.a.schratt20201,
author = {A. A. Schratt and V. Mohles},
title = {Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion},
journal = {Computational Materials Science},
volume = {182},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109774},
OPTnote = {},
OPTkey = {molecular dynamics; synthetic driving force; grain boundary mobility; coupling effect},
DOI = {10.1016/j.commatsci.2020.109774}
}
@article{c.l.m.alves20201,
author = {C. L. M. Alves and J. Rezende and D. G. Senk and J. Kundin},
title = {Phasefield simulation of peritectic steels solidification with transformationinduced elastic effect},
journal = {Journal of Materials Research and Technology},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {38053816},
OPTnote = {},
OPTkey = {peritectic; elastic effect; solidification; phasefield simulation; Fe–Mn and Fe–C alloys},
DOI = {10.1016/j.jmrt.2020.02.007}
}
@article{r.schiedung20201,
author = {R. Schiedung and M. Tegeler and D. Medvedev and F. Varnik},
title = {Simulation of capillarydriven kinetics with multiphasefield and lattice Boltzmann method},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {28},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {065008},
OPTnote = {},
OPTkey = {liquidphase sintering; phasefield; lattice Boltzmann; multiphase fluids; wetting; capillarity},
DOI = {10.1088/1361651X/ab9bb3}
}
@MasterThesis{s.m.mirgilani20201,
author = {S. M. Mirgilani},
title = {Evaluation of the influence of material thickness on the relevant parameters for the generation of FEM material cards},
OPTmonth = {01},
year = {2020},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.reiser20201,
author = {J. Reiser and A. Hartmaier},
title = {Elucidating the dual role of grain boundaries as dislocation sources and obstacles and its impact on toughness and brittletoductile transition},
journal = {Scientific Reports},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {2739},
OPTnote = {},
OPTkey = {brittletoductile transition; fracture; dislocations},
DOI = {https://doi.org/10.1038/s41598020594055}
}
@article{s.mu20201,
author = {S. Mu and R. J. Olsen and B. Dutta and L. Lindsay and G. D. Samolyuk and T. Berlijn and E. D. Specht and K. Jin and H. Bei and T. Hickel and B. C. Larson and G. M. Stocks},
title = {Unfolding the complexity of phonon quasiparticle physics in disordered materials},
journal = {npj Computational Materials},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {4},
OPTnote = {},
OPTkey = {computational methods; metals and alloys},
DOI = {10.1038/s4152402002713}
}
@article{r.drautz20201,
author = {R. Drautz},
title = {Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer},
journal = {Physical Review B},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {024104},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.102.024104}
}
@article{a.gr\"unebohm20201,
author = {A. Grünebohm and M. Marathe},
title = {Impact of domains on the orthorhombictetragonal transition of BaTiO3: an ab initio study},
journal = {Physical Review Materials},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {114417},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.4.114417}
}
@article{a.neogi20201,
author = {A. Neogi and M. Alam and A. Hartmaier and R. Janisch},
title = {Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure modeI loading},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {28},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {065016},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/aba738}
}
@article{m.r.hassani20201,
author = {M. R. Hassani and M. M. Bruns and F. Varnik},
title = {A crossover in spatiotemporal correlations of strain fluctuations in glass forming liquids},
journal = {Journal of Statistical Mechanics: Theory and Experiment (JSTAT)},
volume = {2020},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {014002},
OPTnote = {},
OPTkey = {correlation functions; glasses (structural); plasticity; molecular dynamics},
DOI = {10.1088/17425468/ab5366}
}
@PhDThesis{m.stratmann20201,
OPTauthor = {M. Stratmann},
title = {Intergrated phasefield model with redistributation and longrange diffusion on sublattices},
OPTmonth = {01},
year = {2020},
school = {RuhrUnivesit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inbook{r.drautz20201,
ALTauthor = {R. Drautz},
title = {From electrons to interatomic potentials for materials simulations},
OPTvolume = {10},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2020},
OPTpages = {Chapter 3},
publisher = {Forschungszentrum J\"ulich J\"ulich},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{a.biswas20201,
OPTauthor = {A. Biswas},
title = {Micromechanical modeling of mechanical behavior of additively manufactured components},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.starikov20201,
author = {S. Starikov and V. Tseplyaev},
title = {Twoscale simulation of plasticity in molybdenum: combination of atomistic simulation and dislocation dynamics with nonlinear mobility function},
journal = {Computational Materials Science},
volume = {179},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {109585},
OPTnote = {},
OPTkey = {dislocations; dislocation dynamics; bcc metals; plasticity},
DOI = {10.1016/j.commatsci.2020.109585}
}
@article{h.i.s\"ozen20201,
author = {H. I. Sözen and T. Hickel and J. Neugebauer},
title = {Impact of magnetism on the phase stability of rareearth based hard magnetic materials},
journal = {Calphad},
volume = {68},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101731},
OPTnote = {},
OPTkey = {phase stabilities; inden model; ab initio thermodynamics; Cebased hard magnets; magnetic models},
DOI = {10.1016/j.calphad.2019.101731}
}
@article{p.wang20201,
author = {P. Wang and T. Hammerschmidt and U. R. Kattner and G. B. Olson},
title = {Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system},
journal = {Calphad},
volume = {68},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101729},
OPTnote = {},
OPTkey = {DFT; CALPHAD; Co–V; thermodynamics; phase diagram; magnetism; σ phase; superalloy},
DOI = {10.1016/j.calphad.2019.101729}
}
@article{y.tang20201,
author = {Y. Tang and Y. Li and W. Zhao and I. Roslyakova and L. Zhang},
title = {Thermodynamic descriptions of quaternary MgAlZnBi system supported by experiments and their application in descriptions of solidification behavior in Biadditional AZ casting alloys},
journal = {Journal of Magnesium and Alloys},
volume = {},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {},
OPTnote = {},
OPTkey = {MgAlZnBi quaternary system; phase equilibira; CALPHAD; thermodynamics; solidification behavior},
DOI = {https://doi.org/10.1016/j.jma.2020.03.007}
}
@article{x.zhang20201,
author = {X. Zhang and H. Wang and T. Hickel and J. Rogal and Y. Li and J. Neugebauer},
title = {Mechanism of collective interstitial ordering in FeC alloys},
journal = {Nature Materials},
volume = {19},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {849854},
OPTnote = {},
OPTkey = {atomistic models; metals and alloys; phase transitions and critical phenomena},
DOI = {10.1038/s4156302006779}
}
@MasterThesis{n.kusampudi20201,
author = {N. Kusampudi},
title = {Using machine learning and datadriven approaches to predict damage initiation in dualphase steel},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{h.j.schaar20201,
OPTauthor = {H. J. Schaar},
title = {Simulation of solidification on the macro and microscale in context of Nibased superalloys},
OPTmonth = {01},
year = {2020},
school = {RuhrUnivesit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.a.stricker20201,
author = {M. A. Stricker and W. A. Curtin},
title = {Prismatic slip in Magnesium},
journal = {Journal of Physical Chemistry C},
volume = {124},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {2723027240},
OPTnote = {},
OPTkey = {stress; chemical structure; defects in solids; energy; dissociation},
DOI = {10.1021/acs.jpcc.0c09665}
}
@MasterThesis{e.norouzi20201,
author = {E. Norouzi},
title = {Analysis and application of machine learning approaches to identify parameters of a viscoplastic material model based on numerical and experimental data of copper},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.o.larin20201,
author = {A. O. Larin and  A. Nominé and  E. I. Ageev and J. Ghanbaja and L. N. Kolotova and S. V. Starikov and S. Bruyère and T. Belmonte and S. V. Makarov and D. A. Zuev},
title = {Plasmonic nanosponges filled with silicon for enhanced white light emission},
journal = {Nanoscale},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {10131021},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C9NR08952G}
}
@article{d.naujoks20201,
author = {D. Naujoks and M. Schneider and S. Salomon and J. Pfetzing-Micklich and A. P. A. Subramanyam and T. Hammerschmidt and R. Drautz and J. Frenzel and A. Kostka and G. Eggeler and G. Laplanche and A. Ludwig},
title = {Experimental and theoretical investigation on phase formation and mechanical properties in CrCoNi alloys processed using a novel thinfilm quenching technique},
journal = {ACS Combinatorial Science},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {232247},
OPTnote = {},
OPTkey = {superalloy; materials library; DFT; nanoindentation; thinfilm quenching},
DOI = {10.1021/acscombsci.9b00170}
}
@article{s.gao20201,
author = {S. Gao and M. A. Ali and A. Hartmaier},
title = {Influence of rafted microstructures on creep in Nibase single crystal superalloys: a 3D discrete dislocation dynamics study},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {28},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {025001},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/ab5e40}
}
@book{r.halver20201,
ALTauthor = {R. Halver and J. Meinke and G. Sutmann},
title = {Examining performance portability with Kokkos for an Ewald sum Coulomb solver},
OPTvolume = {12044},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2020},
publisher = {Springer International Publishing},
OPTnote = {},
OPTkey = {programming model; accelerator; performance modeling; longrange interaction},
DOI = {10.1007/9783030432225_4}
}
@article{s.zomorodpoosh20201,
author = {S. Zomorodpoosh and N. Volz and S. Neumeier and I. Roslyakova},
title = {Application of changepoint analysis to the selection of representative data in creep experiments},
journal = {Journal of Physics Communications},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {075024},
OPTnote = {},
OPTkey = {automated data selection; changepoint analysis; nonstationary time series; creep;},
DOI = {https://doi.org/10.1088/23996528/aba7ff}
}
@article{m.grabowski20201,
author = {M. Grabowski and X. Zhang and O. Waseda and T. Hickel and C. Freysoldt and J. Neugebauer},
title = {Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism},
journal = {Physical Review B},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {144101},
OPTnote = {},
OPTkey = {defects; firstprinciples calculations; methods in magnetism},
DOI = {10.1103/PhysRevB.102.144101}
}
@article{a.biswas20201,
author = {A. Biswas and N. Vajragupta and R. Hielscher and A. Hartmaier},
title = {Optimized reconstruction of the crystallographic orientation density function based on a reduced set of orientations},
journal = {Journal of Applied Crystallography},
volume = {53},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {178187},
OPTnote = {},
OPTkey = {texture reconstruction; integer approximation; crystal plasticity; micromechanical modeling},
DOI = {https://doi.org/10.1107/S1600576719017138}
}
@MasterThesis{o.mirzakhmedov20201,
author = {O. Mirzakhmedov},
title = {Inverse method for determining the flow curve of steels from indentation test},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{k.abrahams20201,
OPTauthor = {K. Abrahams},
title = {From atomic mobilities to multicomponent interdiffusion simulations in solids: model development and automated data assessment},
OPTmonth = {01},
year = {2020},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.azócarguzm\'{a}n20201,
author = {A. Azócar Guzmán and J. Jeon and A. Hartmaier and R. Janisch},
title = {Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the firstprinciples cohesive zone model},
journal = {Materials},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {5785},
OPTnote = {},
OPTkey = {density functional theory; hydrogen embrittlement; hydrogen enhanced decohesion; grain boundary segregation},
DOI = {10.3390/ma13245785}
}
@MasterThesis{p.ghaemmaghamifardaraghi20201,
author = {P. Ghaemmaghamifardaraghi},
title = {Phase stability in Al16 G21x Fe21 Co21 Ni21 Mox compositionally complex alloys},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.jana20201,
author = {A. Jana and S. Sridar and S. G. Fries and T. Hammerschmidt and H. K. C. Kumar},
title = {Thermodynamic modelling of the Ni–Zr system},
journal = {Intermetallics},
volume = {116},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {106640},
OPTnote = {},
OPTkey = {ab initio; CALPHAD; superalloys; QHA; SQS; optimisation},
DOI = {10.1016/j.intermet.2019.106640}
}
@article{s.starikov20201,
author = {S. Starikov and M. Mrovec and R. Drautz},
title = {Study of grain boundary selfdiffusion in iron with different atomistic models},
journal = {Acta Materialia},
volume = {188},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {560569},
OPTnote = {},
OPTkey = {iron; diffusion; grain boundary; interatomic potentials},
DOI = {10.1016/j.actamat.2020.02.027}
}
@article{m.a.ali20201,
author = {M. A. Ali and I. Lopez-Galilea and W. Amin and S. Gao and O. Shchyglo and A. Hartmaier and W. Theisen and I. Steinbach},
title = {Effect of \gamma′ precipitate size on hardness and creep properties of Nibase single crystal superalloys: experiment and simulation},
journal = {Materialia},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {100692},
OPTnote = {},
OPTkey = {superalloys; \gamma/\gamma′ microstructure; hardness; indentation; creep; phasefield; crystal plasticity},
DOI = {https://doi.org/10.1016/j.mtla.2020.100692}
}
@inproceedings{s.schulz20201,
author = {S. Schulz and G. Sutmann},
title = {A consistent boundary method for the material point method – using image particles to reduce boundary artefacts},
OPTbooktitle = {Particles 2019},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2020},
OPTpages = {522533},
OPTpublisher = {International Centre for Numerical Methods in Engineering (CIMNE), Barcelona, Spain},
OPTnote = {},
OPTkey = {material point method; particle methods; boundary conditions; materialsscience; EulerLagrangian method},
DOI = {}
}
@article{r.halver20201,
author = {R. Halver and J. H. Meinke and G. Sutmann},
title = {Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability},
journal = {Journal of Parallel and Distributed Computing},
volume = {138},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {4854},
OPTnote = {},
OPTkey = {performance portability; Kokkos; particle algorithms; electrostatics; performance modelling},
DOI = {10.1016/j.jpdc.2019.12.003}
}
@article{s.zomorodpoosh20201,
author = {S. Zomorodpoosh and B. Bocklund and A. Obaied and R. Otis and Z. Liu and I. Roslyakova},
title = {Statistical approach for automated weighting of datasets: application to heat capacity data},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {71},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {101994},
OPTnote = {},
OPTkey = {weighting; Kfold crossvalidation; heat capacity; CALPHAD},
DOI = {https://doi.org/10.1016/j.calphad.2020.101994}
}
@misc{a.biswas20201,
OPTauthor = {A. Biswas and M. Ramaswamy Guru Prasad and N. Vajragupta and A. Hartmaier},
OPTtitle = {Kanapy: synthetic polycrystalline microstructure generator with geometry and texture},
OPTmonth = {01},
OPTyear = {2020},
OPThoepublished = {Archive},
OPTnote = {},
OPTkey = {synthetic microstructure generator; ODF recosntruction; representative volume element},
DOI = {10.5281/zenodo.3662366}
}
@MasterThesis{k.p.ganesan20201,
author = {K. P. Ganesan},
title = {Effect of grain boundary diffusion on the grain growth on ceramic matrix composites},
OPTmonth = {01},
year = {2020},
school = {RuhrUnivesit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{e.mahmoudinezhadzirdehi20201,
OPTauthor = {E. Mahmoudinezhad Zirdehi},
title = {Shape memory polymers and effects of chemomechanical coupling: a molecular dynamic study},
OPTmonth = {01},
year = {2020},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.vakili20201,
author = {S. Vakili and I. Steinbach and F. Varnik},
title = {Multi‑phase‑field simulation of microstructure evolution in metallic foams},
journal = {Scientific Reports},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2020},
OPTpages = {19987},
OPTnote = {},
OPTkey = {Metallic foam; multiphase field model; twophase flow;},
DOI = {10.1038/s4159802076766z}
}
@proceedings{p.ståhle20201,
title = {On buckling and fracture of thin elasticplastic foils},
OPTbooktitle = {Procedia Structural Integrity},
OPTvolume = {28},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2020},
OPTpublisher = {Elsevier},
OPTnote = {},
OPTkey = {},
DOI = {https://doi.org/10.1016/j.prostr.2020.11.030}
}
@MasterThesis{a.biswas20201,
author = {A. Biswas},
title = {Ab initio simulations of (Ba, Sr)TiO3 solid solutions},
OPTmonth = {01},
year = {2020},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.ferrari20191,
author = {A. Ferrari and P. Kadletz and T. Chakraborty and K.-Y. Liao and D. Langenkämper and Y. Motemani and A. Paulsen and Y. Lysogorskiy and J. Frenzel and J. Rogal and A. Ludwig and C. Somsen and R. Drautz and W. W. Schmahl},
title = {Reconciling experimental and theoretical data in the structural analysis of TiTa shape memory alloys},
journal = {Shape Memory and Superelasticity},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {615},
OPTnote = {},
OPTkey = {phase separation; segregation; hightemperature shapememory alloys; Xray diffraction; density functional theory},
DOI = {10.1007/s40830018002016}
}
@article{c.sutton20191,
author = {C. Sutton and L. M. Ghiringhelli and T. Yamamoto and Y. Lysogorskiy and L. Blumenthal and T. Hammerschmidt and J. R. Golebiowski and X. Liu and A. Ziletti and M. Scheffler},
title = {Crowdsourcing materialsscience challenges with the NOMAD 2018 Kaggle competition},
journal = {npj Computational Materials},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {111},
OPTnote = {},
OPTkey = {BOP; machine learning; transparent conductors; NOMAD; kaggle},
DOI = {10.1038/s4152401902393}
}
@inproceedings{j.kundin20191,
author = {J. Kundin and A. Ramazani and U. Prahl and C. Haase},
title = {Phasefield modeling of microstructure evolution of binary and multicomponent alloys during selective laser melting (SLM)},
OPTbooktitle = {TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2019},
OPTpages = {301309},
OPTpublisher = {Springer, Cham},
OPTnote = {},
OPTkey = {selective laser melting; phasefield modeling; dendrite arm spacing},
DOI = {10.1007/9783030058616_27}
}
@article{s.gao20191,
author = {S. Gao and Z. Yang and M. Grabowski and J. Rogal and R. Drautz and A. Hartmaier},
title = {Influence of excess volumes induced by Re and W on dislocation motion and creep in Nibase single crystal superalloys: a 3D discrete dislocation dynamics study},
journal = {Metals},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {637},
OPTnote = {},
OPTkey = {superalloy; excess volume; solute atom; dislocation dynamics; creep; DFT},
DOI = {10.3390/met9060637}
}
@article{a.ferrari20191,
author = {A. Ferrari and A. Paulsen and D. Langenkämper and D. Piorunek and C. Somsen and J. Frenzel and J. Rogal and G. Eggeler and R. Drautz},
title = {Discovery of omegafree hightemperature TiTaX shape memory alloys from first principles calculations},
journal = {Physical Review Materials},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {103605},
OPTnote = {},
OPTkey = {martensitic phase transition; phase separation; disordered alloys; shapememory materials; density functional theory; differential scanning calorimetry; electron microscopy},
DOI = {10.1103/PhysRevMaterials.3.103605}
}
@article{a.sutton20191,
author = {A. Sutton and R. Drautz and V. Vitek},
title = {Biographical memoirs of fellows of the royal society},
journal = {David Godfrey Pettifor. 9 March 1945—16 October 2017},
volume = {66},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {20180038},
OPTnote = {},
OPTkey = {},
DOI = {10.1098/rsbm.2018.0038}
}
@article{o.shchyglo20191,
author = {O. Shchyglo and G. Du and J. K. Engels and I. Steinbach},
title = {Phasefield simulation of martensite microstructure in lowcarbon steel},
journal = {Acta Materialia},
volume = {175},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {415425},
OPTnote = {},
OPTkey = {martensite; phasefield method; microstructure},
DOI = {10.1016/j.actamat.2019.06.036}
}
@MasterThesis{a.karami20191,
author = {A. Karami},
title = {Mathematical description and numerical estimation of aging behavior of high temperature PCB resins},
OPTmonth = {01},
year = {2019},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{e.mahmoudinezhadzirdehi20191,
author = {E. Mahmoudinezhad Zirdehi and F. Varnik},
title = {Nonmonotonic effect of additive particle size on the glass transition in polymers},
journal = {The Journal of Chemical Physics},
volume = {150},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {024903},
OPTnote = {},
OPTkey = {glass transition in polymers; additive effects; plasticizers; particle size effect; molecular dynamics; beadspring polymer},
DOI = {10.1063/1.5063476}
}
@article{a.ferrari20191,
author = {A. Ferrari and D. G. Sangiovanni and J. Rogal and R. Drautz},
title = {Firstprinciples characterization of reversible martensitic transformations},
journal = {Physical Review B},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {094107},
OPTnote = {},
OPTkey = {ferroelasticity; first order phase transitions; martensitic phase transition; shape memory effect; solidsolid transformations; structural order parameter; actuating materials; disordered alloys; shapememory materials; transitionmetal alloys; density fu},
DOI = {10.1103/PhysRevB.99.094107}
}
@article{s.menon20191,
author = {S. Menon and G. Díaz Leines and J. Rogal},
title = {Pyscal: a Python module for structural analysis of atomic environments},
journal = {Journal of Open Source Software},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {1824},
OPTnote = {},
OPTkey = {},
DOI = {https://doi.org/10.21105/joss.01824}
}
@article{m.ramaswamyguruprasad20191,
author = {M. Ramaswamy Guru Prasad and N. Vajragupta and A. Hartmaier},
title = {Kanapy: a Python package for generating complex synthetic polycrystalline microstructures},
journal = {Journal of Open Source Software},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {1732},
OPTnote = {},
OPTkey = {Microstructure modeling, additive manufacturing, particle packing, collision detection, spatial partitioning, voxelization},
DOI = {10.21105/joss.01732}
}
@article{c.bonnekoh20191,
author = {C. Bonnekoh and U. Jäntsch and J. Hoffmann and H. Leiste and A. Hartmaier and D. Weygand and A. Hoffmann and J. Reiser},
title = {The brittletoductile transition in cold rolled tungsten plates: impact of crystallographic texture, grain size and dislocation density on the transition temperature},
journal = {International Journal of Refractory Metals and Hard Materials},
volume = {78},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {146163},
OPTnote = {},
OPTkey = {Crack tip plasticity; Fracture mechanisms; Metallic material; Polycrystalline material; Electron microscopy},
DOI = {10.1016/j.ijrmhm.2018.09.010}
}
@article{h.c.wang20191,
author = {H. C. Wang and C. Somsen and Y. J. Li and S. G. Fries and E. Detemple and G. Eggeler},
title = {Effect of Nb on improving the impact toughness of Mocontaining lowalloyed steels},
journal = {Journal of Materials Science},
volume = {54},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {7307–7321},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s10853019033742}
}
@article{j.kundin20191,
author = {J. Kundin and I. Steinbach},
title = {Comparative study of different anisotropy and potential formulations of phasefield models for dendritic solidification},
journal = {Computational Materials Science},
volume = {170},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {109197},
OPTnote = {},
OPTkey = {phasefield modelling; dendrite growth; directional solidification; surface anisotropy},
DOI = {10.1016/j.commatsci.2019.109197}
}
@PhDThesis{r.schiedung20191,
OPTauthor = {R. Schiedung},
title = {Capillary driven effects in fluids and solids},
OPTmonth = {01},
year = {2019},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{s.rooein20191,
author = {S. Rooein},
title = {Experimental analysis and micromechanical modeling of gas diffusion layers (GDL) for PEM fuel cell application},
OPTmonth = {01},
year = {2019},
school = {MMM},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{z.wang20191,
author = {Z. Wang and J. Zhang and Z. Xu and H. u. Hassan and G. Li and H. Zhang and A. Hartmaier and F. Fang and T. Sun},
title = {Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper},
journal = {Journal of Manufacturing Processes},
volume = {38},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {187195},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jmapro.2019.01.007}
}
@article{c.l.m.alves20191,
author = {C. L. M. Alves and J. Rezende and D. Senk and J. Kundin},
title = {Peritectic phase transformation in the Fe–Mn and Fe–C system utilizing simulations with phasefield method},
journal = {Journal of Materials Research and Technology},
volume = {8},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {233242},
OPTnote = {},
OPTkey = {peritectic solidification; phasefield simulation; Fe–Mn alloys Fe–C alloys},
DOI = {10.1016/j.jmrt.2018.01.001}
}
@article{h.m.sajjad20191,
author = {H. M. Sajjad and S. Hanke and Sedat Güler  and H. u. Hassan and Alfons Fischer and A. Hartmaier},
title = {Modelling cyclic behaviour of martensitic steel with J2 plasticity and crystal plasticity},
journal = {Journal of Materials MDPI},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {1767},
OPTnote = {},
OPTkey = {cyclic loading; kinematic hardening; crystal plasticity; homogenization; fatigue},
DOI = {10.3390/ma12111767}
}
@article{t.kalfhaus20191,
author = {T. Kalfhaus and M. Schneider and B. Ruttert and D. Sebold and T. Hammerschmidt and J. Frenzel and R. Drautz and W. Theisen and G. Eggeler and O. Guillon and R. Vaßen},
title = {Repair of Nibased singlecrystal superalloys using vacuum plasma spray},
journal = {Materials and Design},
volume = {168},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {107656},
OPTnote = {},
OPTkey = {superalloys; vacuum plasma spray; TCP phases; structure maps},
DOI = {10.1016/j.matdes.2019.107656}
}
@PhDThesis{a.ferrari20191,
OPTauthor = {A. Ferrari},
title = {Atomistic understanding and design of TiTabased shape memory alloys},
OPTmonth = {01},
year = {2019},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{u.h.solanki20191,
author = {U. H. Solanki},
title = {Influence of the process parameters on melt flow behavior in low pressure sand casting applying numerical and experimental method},
OPTmonth = {01},
year = {2019},
school = {STKS},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.r.hassani20191,
author = {M. R. Hassani and A. Lagogianni and F. Varnik},
title = {Probing the degree of heterogeneity within a shear band of a model glass},
journal = {Physical Review Letters},
volume = {123},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {195502},
OPTnote = {},
OPTkey = {plasticity; amorphous materials; metallic glasses; condensed matter},
DOI = {10.1103/PhysRevLett.123.195502}
}
@article{y.lysogorskiy20191,
author = {Y. Lysogorskiy and T. Hammerschmidt and J. Janssen and J. Neugebauer and R. Drautz},
title = {Transferability of interatomic potentials for molybdenum and silicon},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {025007},
OPTnote = {},
OPTkey = {},
DOI = {https://dx.doi.org/10.1088/1361651X/aafd13}
}
@article{a.biswas20191,
author = {A. Biswas and M. R. G. Prasad and N. Vajragupta and H. u. Hassan and F. Brenne and T. Niendorf and A. Hartmaier and V. Prasad},
title = {Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components},
journal = {Advanced Engineering Materials},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {1900275},
OPTnote = {},
OPTkey = {additive manufacturing; anisotropy; crystal plasticity; microstructure morphology; texture},
DOI = {10.1002/adem.201900275}
}
@article{j.kundin20191,
author = {J. Kundin and A. Ramazani and U. Prahl and C. Haase},
title = {Microstructure evolution of binary and multicomponent manganese steels during selective laser melting: phasefield modeling and experimental validation},
journal = {Metallurgical and Materials Transactions A},
volume = {50},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {20222040},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166101905143x}
}
@article{n.wang20191,
author = {N. Wang and T. Hammerschmidt and J. Rogal and R. Drautz},
title = {Accelerating spinspace sampling by auxiliary spin dynamics and temperaturedependent spincluster expansion},
journal = {Physical Review B},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {094402},
OPTnote = {},
OPTkey = {BOP; spin dynamics; spin cluster expansion; iron},
DOI = {10.1103/PhysRevB.99.094402}
}
@PhDThesis{n.wang20191,
OPTauthor = {N. Wang},
title = {Atomistic modelling and simulations of magnetic transition metals},
OPTmonth = {01},
year = {2019},
school = {RuhrUnivesit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{y.jiang20191,
author = {Y. Jiang and S. Zomorodpoosh and I. Roslyakova and L. Zhang},
title = {Thermodynamic reassessment of the binary Cr–Ta system down to 0 K},
journal = {International Journal of Materials Research},
volume = {110},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {797807},
OPTnote = {},
OPTkey = {Cr–Ta; thermodynamics; CALPHAD; heat capacity; 0 K},
DOI = {10.3139/146.111812}
}
@article{h.hijar20191,
author = {H. Hijar and R. Halver and G. Sutmann},
title = {Spontaneous fluctuations in mesoscopic simulations of nematic liquid crystals},
journal = {Fluctuation and Noise Letters},
volume = {18},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {1950011},
OPTnote = {},
OPTkey = {Mesoscopic simulation of nematics; fluctuating nematodynamics; dynamic structure factor in nematics; velocityorientation coupling},
DOI = {10.1142/S0219477519500111}
}
@article{d.sergeev20191,
author = {D. Sergeev and B. H. Reis and M. Ziegner and I. Roslyakova and M. to Baben and K. Hack and M. Müller},
title = {Comprehensive analysis of thermodynamic properties of calcium nitrate},
journal = {J. Chem. Thermodynamics},
volume = {134},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {187194},
OPTnote = {},
OPTkey = {calcium nitrate; fusion enthalpy; heat capacity; thermal expansion; Gr\"uneisen parameter; bulk modulus},
DOI = {10.1016/j.jct.2019.03.007}
}
@article{n.s.moghaddam20191,
author = {N. S. Moghaddam and S. Saedi and A. Amerinatanzi and A. Hinojos and A. Ramazani and J. Kundin and M. J. Mills and H. E. Karaca and M. Elahinia},
title = {Achieving superelasticity in additively manufactured NiTi in compression without postprocess heat treatment},
journal = {Scientific Reports},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {41},
OPTnote = {},
OPTkey = {Biomedical materials; metals and alloys},
DOI = {10.1038/s41598018366414}
}
@article{j.kottke20191,
author = {J. Kottke and M. Laurent-Brocq and A. Fareed and D. Gaertner and L. Perrière and L. Rogal and S. V. Divinski and G. Wilde},
title = {Tracer diffusion in the NiCoCrFeMn system: transition from a dilute solid solution to a high entropy alloy},
journal = {Scripta Materialia},
volume = {159},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {9498},
OPTnote = {},
OPTkey = {high entropy alloy; diffusion; bulk diffusion},
DOI = {10.1016/j.scriptamat.2018.09.011}
}
@article{c.meid20191,
author = {C. Meid and M. Eggeler and P. Watermeyer and A. Kostka and T. Hammerschmidt and R. Drautz and G. Eggeler and M. Bartsch},
title = {Stressinduced formation of TCP phases during high temperature low cycle fatigue loading of the singlecrystal Nibase superalloy ERBO/1},
journal = {Acta Materialia},
volume = {168},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {343352},
OPTnote = {},
OPTkey = {superalloys; TCP phases; structure maps; fatigue},
DOI = {10.1016/j.actamat.2019.02.022}
}
@article{i.lopezgalilea20191,
author = {I. Lopez-Galilea and B. Ruttert and J. He and T. Hammerschmidt and R. Drautz and B. Gault and W. Theisen},
title = {Additive manufacturing of CMSX4 Nibase superalloy by selective laser melting: influence of processing parameters and heat treatment},
journal = {Additive Manufacturing},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {100874},
OPTnote = {},
OPTkey = {superalloy; additive manufacturing; structure maps},
DOI = {10.1016/j.addma.2019.100874}
}
@inproceedings{g.sutmann20191,
author = {G. Sutmann},
title = {Multilevel load balancing for parallel particle simulations},
OPTbooktitle = {Particles 2019},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2019},
OPTpages = {8092},
OPTpublisher = {International Centre for Numerical Methods in Engineering (CIMNE), Barcelona, Spain},
OPTnote = {},
OPTkey = {parallel computing; particle methods; load balancing; multilevel; Methods; multigrid},
DOI = {}
}
@article{y.ikeda20191,
author = {Y. Ikeda and I. Tanaka and J. Neugebauer and F. Körmann},
title = {Impact of interstitial C on phase stability and stackingfault energy of the CrMnFeCoNi highentropy alloy},
journal = {Physical Review Letters},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {113603},
OPTnote = {},
OPTkey = {interstitials; stacking faults; disordered alloys; transition metals; density functional theory;},
DOI = {10.1103/PhysRevMaterials.3.113603}
}
@article{b.bocklund20191,
author = {B. Bocklund and R. Otis and A. Egorov and A. Obaied and I. Roslyakova and Z.-K. Liu},
title = {ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg},
journal = {MRS Communications: Artificial Intelligence Research Letter},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {618627},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/mrc.2019.59}
}
@article{d.qiu20191,
author = {D. Qiu and P. Zhao and C. Shen and W. Lu and D. Zhang and M. Mrovec and Y. Wang},
title = {Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phasefield modeling},
journal = {Acta Materialia},
volume = {164},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {799809},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2018.11.023}
}
@article{d.g.sangiovanni20191,
author = {D. G. Sangiovanni and J. Klarbring and D. Smirnova and N. V. Skripnyak and D. Gambino and M. Mrovec and S. I. Simak and I. Abrikosov},
title = {Superioniclike diffusion in an elemental crystal: bcc titanium},
journal = {Physical Review Letters},
volume = {123},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {105501},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.123.105501}
}
@article{a.p.a.subramanyam20191,
author = {A. P. A. Subramanyam and A. Azócar Guzmán and S. Vincent and A. Hartmaier and R. Janisch},
title = {Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels},
journal = {Metals},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {291},
OPTnote = {},
OPTkey = {hydrogen embrittlement; hydrogen enhanced decohesion; grain boundary embrittlement; grain boundary segregation; ab initio calculations},
DOI = {10.3390/met9030291}
}
@article{j.rogal20191,
author = {J. Rogal and E. Schneider and M. Tuckerman},
title = {Neuralnetworkbased path collective variables for enhanced sampling of phase transformations},
journal = {Physical Review Letters},
volume = {123},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {245701},
OPTnote = {},
OPTkey = {dynamical phase transitions; solidsolid transformations; structural order parameter; structural phase transition; metals; machine learning; molecular dynamics},
DOI = {10.1103/PhysRevLett.123.245701}
}
@article{b.j.schaefer20191,
author = {B. J. Schaefer and P. Sonnweber-Ribic and H. u. Hassan and A. Hartmaier},
title = {Micromechanical modeling of fatigue crack nucleation around nonmetallic inclusions in martensitic highstrength steels},
journal = {Metals},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {1258},
OPTnote = {},
OPTkey = {nonmetallic inclusions; micromechanical modeling; fatigue crack nucleation; high strength martensitic steel},
DOI = {10.3390/met9121258}
}
@article{l.liu20191,
author = {L. Liu and Z. Xu and D. Tian and A. Hartmaier and X. Luo and J. Zhang and K. Nordlund and F. Fang},
title = {MD simulation of stressassisted nanometric cutting mechanism of 3C silicon carbide},
journal = {Industrial Lubrication and Tribology},
volume = {71},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {686691},
OPTnote = {},
OPTkey = {mechanism; 3CSiC; molecular dynamics; prestressed machining},
DOI = {10.1108/ILT0320190096}
}
@article{x.w.liu20191,
author = {X. W. Liu and G. Laplanche and A. Kostka and S. G. Fries and J. Pfetzing-Micklich and G. Liu and E. George},
title = {Columnar to equiaxed transition and grain refinement of cast CrCoNi mediumentropy alloy by microalloying with titanium and carbon},
journal = {Journal of Alloys and Compounds},
volume = {775},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {10681076},
OPTnote = {},
OPTkey = {Medium and high entropy alloys; grain refinement; cast microstructure; constitutional undercooling; mechanical properties},
DOI = {10.1016/j.jallcom.2018.10.187}
}
@article{j.park20191,
author = {J. Park and R. Darvishi Kamachali and S.-D. Kim and S.-H. Kim and C. S. Oh and C. Schwarze and I. Steinbach},
title = {First evidence for mechanism of inverse ripening from insitu TEM and phasefield study of δ′ precipitation in an AlLi alloy},
journal = {Scientific Reports},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {3981},
OPTnote = {},
OPTkey = {computational science; metals and alloys; structural properties; synthesis and processing},
DOI = {10.1038/s41598019406855}
}
@article{a.stamminger20191,
author = {A. Stamminger and B. Ziebarth and M. Mrovec and T. Hammerschmidt and R. Drautz},
title = {Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li$_6$PS$_5$X (X = Br, Cl, I)},
journal = {Chemistry of Materials},
volume = {31},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {86738678},
OPTnote = {},
OPTkey = {chemical structure; energy; sulfur; lithium; group 17 compounds;},
DOI = {10.1021/acs.chemmater.9b02047}
}
@article{m.afshar20191,
author = {M. Afshar and F. Mao and H. Jiang and V. Mohles and M. Schick and K. Hack and S. Korte-Kerzel and L. A. Barrales-Mora},
title = {Modelling of differential scanning calorimetry heating curves for precipitation and dissolution in an AlMgSi alloy},
journal = {Computational Materials Science},
volume = {158},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {235242},
OPTnote = {},
OPTkey = {modelling; phase transformation; thermodynamics; precipitation kinetics},
DOI = {10.1016/j.commatsci.2018.11.023}
}
@article{z.wang20191,
author = {Z. Wang and H. Zhang and Z. Li and G. Li and J. Zhang and H. u. Hassan and Y. Yan and A. Hartmaier and T. Sun},
title = {Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper},
journal = {Wear},
volume = {430431},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {100107},
OPTnote = {},
OPTkey = {nanoscratching; single crystalline copper; crystallographic orientation; crystal plasticity finite element},
DOI = {10.1016/j.wear.2019.04.024}
}
@article{s.katnagallu20191,
author = {S. Katnagallu and L. T. Stephenson and I. Mouton and C. Freysoldt and A. P. A. Subramanyam and J. Jenke and A. N. C. Ladines and S. Neumeier and T. Hammerschmidt and R. Drautz and J. Neugebauer and F. Vurpillot and D. Raabe and B. Gault},
title = {Imaging individual solute atoms at crystalline imperfections in metals},
journal = {New Journal of Physics},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {123020},
OPTnote = {},
OPTkey = {fieldion microscopy; densityfunctional theory; bondorder potential; tightbinding},
DOI = {10.1088/13672630/ab5cc4}
}
@article{z.wang20191,
author = {Z. Wang and T. Sun and H. Zhang and G. Li and Z. Li and J. Zhang and A. Hartmaier},
title = {The interaction between grain boundary and tool geometry in nanocutting of a bicrystal copper},
journal = {International Journal of Extreme Manufacturing},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {045001},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/26317990/ab4b68}
}
@article{d.matschkalamberger20191,
author = {D. Matschkal-Amberger and M. Kolb and S. Neumeier and S. Gao and A. Hartmaier and K. Durst and M. Göken},
title = {New flatpunch indentation creep testing approach for characterizing the local creep properties at high temperatures},
journal = {Materials & Design},
volume = {183},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {108090},
OPTnote = {},
OPTkey = {indentation creep testing; indentation testing; solid solution strengthening; creep testing; nialloys;},
DOI = {10.1016/j.matdes.2019.108090}
}
@PhDThesis{j.k.engels20191,
OPTauthor = {J. K. Engels},
title = {An inverse analysis approach for parameterization of nonlocal crystal plasticity modeling using spheroconical nanoindentation},
OPTmonth = {01},
year = {2019},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.hubig20191,
author = {S. Hubig and R. Schiedung and I. Steinbach},
title = {Thin interface limit for phasefield models of solidification with local mobility correction},
journal = {arXiv:1905.02965 [physics]},
volume = {},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {13},
OPTnote = {},
OPTkey = {Physics  Computational Physics},
DOI = {}
}
@article{d.gaertner20191,
author = {D. Gaertner and K. Abrahams and J. Kottke and V. A. Esin and I. Steinbach and G. Wilde and S. V. Divinski},
title = {Concentrationdependent atomic mobilities in FCC CoCrFeMnNi highentropy alloys},
journal = {Acta Materialia},
volume = {166},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {357370},
OPTnote = {},
OPTkey = {highentropy alloys; CoCrFeMnNi; interdiffusion; radiotracer diffusion; pairwise diffusion model; CALPHAD databases},
DOI = {10.1016/j.actamat.2018.12.033}
}
@article{p.hallensleben20191,
author = {P. Hallensleben and F. Scholz and P. Thome and H. J. Schaar and I. Steinbach and G. Eggeler and J. Frenzel},
title = {On crystal mosaicity in single crystal Nibased superalloys},
journal = {Crystals},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {149},
OPTnote = {},
OPTkey = {superalloys; bridgman; crystal mosaicity; dendrite deformation; crystal growth; microstructure evolution},
DOI = {10.3390/cryst9030149}
}
@article{a.ferrari20191,
author = {A. Ferrari and A. Paulsen and D. Langenkämper and D. Piorunek and C. Somsen and J. Frenzel and J. Rogal and G. Eggeler and R. Drautz},
title = {Discovery of \omegafree hightemperature TiTaX shape memory alloys from firstprinciples calculations},
journal = {Physical Review Materials},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {103605},
OPTnote = {},
OPTkey = {phase separation; martensitic phase transition},
DOI = {10.1103/PhysRevMaterials.3.103605}
}
@article{r.drautz20191,
author = {R. Drautz},
title = {Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials},
journal = {Physical Review B},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {249901},
OPTnote = {},
OPTkey = {interatomic & molecular potentials; interparticle interactions; cluster expansion; density functional theory},
DOI = {10.1103/PhysRevB.100.249901}
}
@article{b.j.sch\"afer20191,
author = {B. J. Schäfer and X. Song and P. Sonnweber-Ribic and H. u. Hassan and A. Hartmaier},
title = {Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models},
journal = {Metals},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {368},
OPTnote = {},
OPTkey = {},
DOI = {10.3390/met9030368}
}
@article{m.boeff20191,
author = {M. Boeff and H. u. Hassan and A. Hartmaier},
title = {On the numerical modeling of nucleation and growth of microstructurally short cracks in polycrystals under cyclic loading},
journal = {Journal of Materials Research},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {35233534},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/jmr.2019.270}
}
@article{a.m\"uller20191,
author = {A. Müller and I. Roslyakova and M. Sprenger and P. Git and R. Rettig and M. Markl and C. Körner and R. Singer},
title = {MultOpt: a fast regressionbased model for the development of compositions with high robustness against scatter of element concentrations},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {024001},
OPTnote = {},
OPTkey = {sensitivity; CALPHAD; regression analysis; alloysbydesign; superalloys},
DOI = {10.1088/1361651X/aaf0b8}
}
@article{c.teijeirobarjas20191,
author = {C. Teijeiro Barjas and T. Hammerschmidt and R. Drautz and G. Sutmann},
title = {Optimized parallel simulations of analytic bondorder potentials on hybrid shared/distributed memory with MPI and OpenMP},
journal = {International Journal of High Performance Computing Applications},
volume = {33},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {227241},
OPTnote = {},
OPTkey = {BOP; bondorder potentials; largescale simulations; hybrid implementation; MPI; OpenMP},
DOI = {10.1177/1094342017727060}
}
@article{d.reimann20191,
author = {D. Reimann and K. C. Nidadavolu and H. u. Hassan and N. Vajragupta and P. Junker and A. Hartmaier},
title = {Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations},
journal = {Frontiers in Materials},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {181},
OPTnote = {},
OPTkey = {machine learning; micromechanical modeling; crystal plasticity; damage; homogenization; microstructure design},
DOI = {10.3389/fmats.2019.00181}
}
@PhDThesis{m.r.hassani20191,
OPTauthor = {M. R. Hassani},
title = {Shear banding in amorphous solids: from correlations of local plastic deformation to percolating shear bands, a molecular dynamics study},
OPTmonth = {01},
year = {2019},
school = {Faculty of mechanical engineering, RuhrUniversit\"at Bochum, Germany},
OPTnote = {},
OPTkey = {Disordered solids, plastic deformation, spatiotemporal correlations, molecular dynamics simulation, metallic glasses},
DOI = {10.13154/2946573}
}
@article{t.hammerschmidt20191,
author = {T. Hammerschmidt and B. Seiser and M. Ford and A. N. C. Ladines and S. Schreiber and N. Wang and J. Jenke and Y. Lysogorskiy and C. Teijeiro Barjas and M. Mrovec and M. Cak and R. Margine and D. G. Pettifor and R. Drautz},
title = {BOPfox program for tightbinding and analytic bondorder potential calculations},
journal = {Computer Physics Communications},
volume = {235},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {221233},
OPTnote = {},
OPTkey = {bondorder potential; BOPfox; atomistic simulations; tightbinding approximation; bondorder potentials},
DOI = {10.1016/j.cpc.2018.08.013}
}
@article{k.reuther20191,
author = {K. Reuther and S. Hubig and I. Steinbach and M. Rettenmayr},
title = {Solute trapping in nonequilibrium solidification: a comparative model study},
journal = {Materialia},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {100256},
OPTnote = {},
OPTkey = {Rapid solidification ; Solid/liquid interface ; Solute trapping ; Modeling ; Phase field models},
DOI = {10.1016/j.mtla.2019.100256}
}
@article{a.ferrari20191,
author = {A. Ferrari and M. F. Schröder and Y. Lysogorskiy and J. Rogal and M. Mrovec and R. Drautz},
title = {Phase transitions in titanium with an analytic bondorder potential},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {085008},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/ab471d}
}
@PhDThesis{j.jenke20191,
OPTauthor = {J. Jenke},
title = {Automated parametrization and validation of simplified models of the interatomic interaction},
OPTmonth = {01},
year = {2019},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.j.schaefer20191,
author = {B. J. Schaefer and P. Sonnweber-Ribic and A. Hartmaier},
title = {Micromechanical modelling of the influence of strain ratio on fatigue crack initiation in a martensitic steel},
journal = {Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {2852},
OPTnote = {},
OPTkey = {martensitic steel; fatigue crack initiation; crystal plasticity; fatigue indicator parameters},
DOI = {10.3390/ma12182852}
}
@article{p.wang20191,
author = {P. Wang and J. Koßmann and U. R. Kattner and M. Palumbo and T. Hammerschmidt and G. B. Olson},
title = {Thermodynamic assessment of the CoTa system},
journal = {Calphad},
volume = {64},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {205212},
OPTnote = {},
OPTkey = {DFT; Calphad; TCP},
DOI = {10.1016/j.calphad.2018.12.002}
}
@PhDThesis{h.ganesan20191,
OPTauthor = {H. Ganesan},
title = {Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling},
OPTmonth = {01},
year = {2019},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{x.huang20191,
author = {X. Huang and R. Janisch},
title = {Partitioning of interstitial segregants during decohesion: a DFT case study of the \Sum3 symmetric tilt grain boundary in ferritic steel},
journal = {Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {2971},
OPTnote = {},
OPTkey = {Hydrogen embrittlement; grain boundary segregation; abinitio calculations; decohesion},
DOI = {10.3390/ma12182971}
}
@article{j.janssen20191,
author = {J. Janssen and S. Surendralal and Y. Lysogorskiy and M. Todorova and T. Hickel and R. Drautz and J. Neugebauer},
title = {Pyiron: an integrated development environment for computational materials science},
journal = {Computational Materials Science},
volume = {163},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {2436},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2018.07.043}
}
@article{j.k.engels20191,
author = {J. K. Engels and N. Vajragupta and A. Hartmaier},
title = {Parameterization of a nonlocal crystal plasticity model for tempered lath martensite using nanoindentation and inverse method},
journal = {Frontiers in Materials},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {247},
OPTnote = {},
OPTkey = {inverse analysis method; nanoindentation; lath martensite steel; nonlocal crystal plasticity; micromechanical modelings;},
DOI = {10.3389/fmats.2019.00247}
}
@article{c.wang20191,
author = {C. Wang and M. A. Ali and S. Gao and J. V. Görler and I. Steinbach},
title = {Combined phasefield crystal plasticity simulation of P and Ntype rafting in Cobased superalloys},
journal = {Acta Materialia},
volume = {175},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {2134},
OPTnote = {},
OPTkey = {phasefield model; crystal plasticity model; cobased superalloy; high temperature creep; rafting},
DOI = {10.1016/j.actamat.2019.05.063}
}
@article{b.j.schaefer20191,
author = {B. J. Schaefer and X. Song and P. Sonnweber-Ribic and H. u. Hassan and A. Hartmaier},
title = {Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models},
journal = {Metals},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {368},
OPTnote = {},
OPTkey = {martensitic steel; fatigue; crystal plasticity; kinematic hardening models},
DOI = {10.3390/met9030368}
}
@article{r.drautz20191,
author = {R. Drautz},
title = {Atomic cluster expansion for accurate and transferable interatomic potentials},
journal = {Physical Review B},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {014104},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.99.014104}
}
@article{w.amin20191,
author = {W. Amin and M. A. Ali and N. Vajragupta and A. Hartmaier},
title = {Studying grain boundary strengthening by dislocationbased strain gradient crystal plasticity coupled with a multiphasefield model},
journal = {Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2019},
OPTpages = {2977},
OPTnote = {},
OPTkey = {phase field; crystal plasticity; HallPetch effect; dislocation density; micromechanics},
DOI = {10.3390/ma12182977}
}
@article{r.stern20181,
author = {R. Stern and T. Wang and J. Carrete and N. Mingo and G. Madsen},
title = {Influence of point defects on the thermal conductivity in FeSi},
journal = {Physical Review B},
volume = {97},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {195201},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.97.195201}
}
@MasterThesis{m.almodallaleh20181,
author = {M. Almodallaleh},
title = {Anwendungen von automatisierter Datenverarbeitung auf Doppelscherversuche von Nickelbasissuperlegierung},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversity Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.stockem20181,
author = {I. Stockem and A. Bergman and A. Glensk and T. Hickel and F. Körmann and B. Grabowski and J. Neugebauer and B. Alling},
title = {Anomalous phonon lifetime shortening in paramagnetic CrN caused by spinlattice coupling: A combined spin and ab initio molecular dynamics study},
journal = {Physical Review Letters},
volume = {121},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {125902},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.121.125902}
}
@article{f.emeis20181,
author = {F. Emeis and M. Peterlechner and S. V. Divinski and G. Wilde},
title = {Grain boundary engineering parameters for ultrafine grained microstructures: Proof of principles by a systematic composition variation in CuNi system},
journal = {Acta Materialia},
volume = {150},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {262272},
OPTnote = {},
OPTkey = {Grain boundary engineering; EBSDHighpressure torsion; CuNiStacking fault energy; severe plastic deformation},
DOI = {10.1016/j.actamat.2018.02.054}
}
@MasterThesis{r.cherukuri20181,
author = {R. Cherukuri},
title = {Study of thermodynamic and mechanical properties relationship using firstprinciples CALPHAD amd experimental data for Ni 3\%X, X=Re, W, Ru alloys},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.tenkamp20181,
author = {J. Tenkamp and A. Koch and S. Knorrre and U. Krupp and W. Michels and F. Walther},
title = {Defectcorrelated fatigue assessment of A356T6 aluminum cast alloy using computed tomography based KitagawaTakahashi diagrams},
journal = {International Journal of Fatigue},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {2534},
OPTnote = {},
OPTkey = {Aluminum cast alloy, computed tomography (CT), high cycle fatigue (HCF), fatigue crack propagation, KitagawaTakahashi diagram},
DOI = {doi.org/10.1016/j.ijfatigue.2017.11.003}
}
@article{r.hadian20181,
author = {R. Hadian and B. Grabowski and M. Finnis and J. Neugebauer},
title = {Migration mechanisms of a faceted grain boundary},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {043601},
OPTnote = {},
OPTkey = {Diffusion; Grain boundaries; Metals; Interfaces; Molecular dynamics; Monte Carlo methods},
DOI = {10.1103/PhysRevMaterials.2.043601}
}
@article{t.schaffner20181,
author = {T. Schaffner and A. Hartmaier and M. Pohl},
title = {Prediction of the hydrogeninduced damage to ultrahigh strength steel concepts},
journal = {Materials Science Forum},
volume = {941},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {124129},
OPTnote = {},
OPTkey = {Damage prediction model; finite element modelling, hydrogen embrittlement, hydrogen transport model, slow strain rate test, ultrahigh strength steel},
DOI = {10.4028/www.scientific.net/MSF.941.124}
}
@article{j.wang20181,
author = {J. Wang and G. Madsen and R. Drautz},
title = {Grain boundaries in bccFe: A densityfunctional theory and tightbinding study},
journal = {Modelling and simulation in materials science and engineering},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {025008},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/aa9f81}
}
@article{r.darvishikamachali20181,
author = {R. Darvishi Kamachali and C. Schwarze and M. Lin and M. Diehl  and P. Shanthraj and U. Prahl and I. Steinbach and D. Raabe},
title = {Numerical benchmark of phasefield simulations with elastic strains: Precipitation in the presence of chemomechanical coupling},
journal = {Computational Materials Science},
volume = {155},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {541553},
OPTnote = {},
OPTkey = {Phasefield modelling and simulation, microstructure evolution, precipitation, diffusion, elasticity},
DOI = {10.1016/j.commatsci.2018.09.011}
}
@article{e.ghobadi20181,
author = {E. Ghobadi and A. Marquardt and E. Zirdehi and K. Neuking and F. Varnik and G. Eggeler and H. Steeb},
title = {The influence of water and solvent uptake on functional properties of shapememory polymers},
journal = {International Journal of Polymer Science},
volume = {2018},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {7819353},
OPTnote = {},
OPTkey = {},
DOI = {10.1155/2018/7819353}
}
@article{a.katre20181,
author = {A. Katre and J. Carrete and T. Wang and G. Madsen and N. Mingo},
title = {Phonon transport unveils the prevalent point defects in GaN},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {050602},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.2.050602}
}
@article{x.zhang20181,
author = {X. Zhang and B. Grabowski and T. Hickel and J. Neugebauer},
title = {Calculating free energies of point defects from ab initio},
journal = {Computational Materials Science},
volume = {148},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {249259},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2018.02.042}
}
@article{v.i.razumovskiy20181,
author = {V.I. Razumovskiy and S. V. Divinski and L. Romaner},
title = {Solute segregation in Cu: DFT vs. experiment},
journal = {Acta Materialia},
volume = {147},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {122132},
OPTnote = {},
OPTkey = {Grain boundary structure; Grain boundary diffusion; grain boundary segregation; ab initio calculations; copper},
DOI = {10.1016/j.actamat.2018.01.011}
}
@MasterThesis{h.sohaib20181,
author = {H. Sohaib},
title = {The study of the effect of porosity on the grain growth in polycrystalline ceramic fibers},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{u.krupp20181,
author = {U. Krupp and K. Jahns and K. Balinski and J. Wübbelmann},
title = {Numerical analysis of diffusioncontrolled internal corrosion by the cellular automata approach},
journal = {Defect and Diffusion Forum},
volume = {383},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {5158},
OPTnote = {},
OPTkey = {Cellular automata, diffusion, grain boundary diffusion, interdiffusion, internal oxidation},
DOI = {10.4028/www.scientific.net/DDF.383.51}
}
@article{y.ikeda20181,
author = {Y. Ikeda and F. Körmann and B. Dutta and A. Carreras and A. Seko and J. Neugebauer and I. Tanaka},
title = {Temperaturedependent phonon spectra of magnetic random solid solutions},
journal = {Computational Materials},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {7},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s4152401800631}
}
@article{z.xu20181,
author = {Z. Xu and Z. He and Y. Song and X. Fu and M. Rommel and X. Luo and A. Hartmaier and J. Zhang and F. Fang},
title = {Topic Review: Application of Raman spectroscopy characterization in micro/nanomachining},
journal = {Micromechanics},
volume = {2018},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {361},
OPTnote = {},
OPTkey = {Raman spectroscopy; micro/nanomachining; phase transformation; residual stress; TERS},
DOI = {10.3390/mi9070361}
}
@article{j.frenzel20181,
author = {J. Frenzel and G. Eggeler and E. Quandt and S. Seelecke and M. Kohl},
title = {Highperformance elastocaloric materials for the engineering of bulk and microcooling devices},
journal = {Materials Research Society},
volume = {43},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {280284},
OPTnote = {},
OPTkey = {phase transformation; alloy; microstructure; crystallographic structure; fatigue},
DOI = {10.1557/mrs.2018.67}
}
@MasterThesis{a.obaied20181,
author = {A. Obaied},
title = {Application of machine learning for thermophysical properties of transition metals},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{c.gu20181,
author = {C. Gu and Y. Bao and P. Gan and J. Lian and S. Münstermann},
title = {An experimental study on the impact of deoxidation methods on the fatigue properties of bearing steels},
journal = {Steel Research International},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {1800129},
OPTnote = {},
OPTkey = {Aluminumm, bearing steel, deoxidation method, silicon, very high cycle fatigue},
DOI = {doi.org/10.1002/srin.201800129}
}
@article{x.zhang20181,
author = {X. Zhang and B. Grabowski and F. Körmann and A. V. Ruban and Y. Gong and R. C. Reed and T. Hickel and J. Neugebauer},
title = {Temperature dependence of the stackingfault Gibbs energy for Al, Cu, and Ni},
journal = {Physical Review B},
volume = {98},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {224106},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.98.224106}
}
@article{m.vaidya20181,
author = {M. Vaidya and K. G. Pradeep and B. S. Murty and G. Wilde and S. V. Divinski},
title = {Bulk tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys},
journal = {Acta Materialia},
volume = {146},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {211224},
OPTnote = {},
OPTkey = {High entropy alloys; diffusion; activation energy; compensation effect},
DOI = {10.1016/j.actamat.2017.12.052}
}
@MasterThesis{g.c.diyoke20181,
author = {G. C. Diyoke},
title = {Effect of  gravity on dendritic solidification kinetics of binary AlMg alloy},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{c.richter20181,
author = {C. Richter and U. Krupp and M. Zeißig},
title = {Ein validiertes Auslegungsverfahren gegen Reiberm\"udung unter Ber\"ucksichtigung plastischer Effekte Teil 1: Versuch und Berechnung},
journal = {Konstruktion},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {8389},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{y.ikeda20181,
author = {Y. Ikeda and F. Körmann and I. Tanaka and J. Neugebauer},
title = {Impact of chemical fluctuations on StackingFault energies of CrCoNi and CrMnFeCoNi highentropy alloys from first principles},
journal = {Entropy},
volume = {20},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {655},
OPTnote = {},
OPTkey = {highentropy alloy; stackingfault energy; density functional theory},
DOI = {10.3390/e20090655}
}
@article{j.albina20181,
author = {J. Albina and A. Marusczyk and T. Hammerschmidt and T. Eckl and R. Drautz},
title = {Finitetemperature propertymaps of LiMnNiO cathode materials from ab initio calculations},
journal = {Journal of Materials Chemistry A},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {56875694},
OPTnote = {},
OPTkey = {ab initio; Liion battery; phase stability; phonons; finite temperature; materials design},
DOI = {10.1039/c7ta07221j}
}
@article{x.fu20181,
author = {X. Fu and Z. Xu and Z. He and A. Hartmaier and F. Fang},
title = {Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing},
journal = {Nuclear Instruments and Methods in Physics Research B},
volume = {},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {},
OPTnote = {},
OPTkey = {Molecular dynamics simulation; siliconvacancy centers; ion implantation; irradiation damage; annealing},
DOI = {10.1016/j.nimb.2018.04.027}
}
@article{s.kirsch20181,
author = {S. Kirsch and F. Welsch and N. Michaelis and M. Schmidt and A. Wieczorek and J. Frenzel and G. Eggeler and A. Schütze and S. Seelecke},
title = {NiTibased elastocaloric cooling on the macroscale: From basic concepts to realization},
journal = {Energy Technology},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {15671587},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/ente.201800152}
}
@article{s.makarov20181,
author = {S. Makarov and L. Kolotova and S. Starikov and U. Zywietz and B. Chichkov},
title = {Resonant silicon nanoparticles with controllable crystalline states and nonlinear optical responses},
journal = {Nanoscale},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {11403–11409},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c8nr02057d}
}
@article{h.u.hassan20181,
author = {H. u. Hassan and K. Govind and A. Hartmaier},
title = {Micromechanical modelling of coupled crystal plasticity and hydrogen diffusion},
journal = {Philosophical Magazine},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {92115},
OPTnote = {},
OPTkey = {Hydrogen diffusion, crystal plasticity, coupling},
DOI = {10.1080/14786435.2018.1530466}
}
@article{k.gillner20181,
author = {K. Gillner and S. Becker and K. Lang and S. Münstermann},
title = {A method to numerically predict the loading ratio dependency of long crack propagation rates under cyclic loading},
journal = {International Journal of Fatigue},
volume = {116},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {234244},
OPTnote = {},
OPTkey = {Fatigue indicator parameter, representative volume element, microstructure, long crack propagation, cyclic stress intensity factor},
DOI = {10.1016/j.ijfatigue.2018.06.014}
}
@article{a.gupta20181,
author = {A. Gupta and V. Kulitcki and B. Kavakbasi and J. Neugebauer and G. Wilde and T. Hickel and S. V. Divinski},
title = {Precipitateinduced nonlinearities of diffusion along grain boundaries in Albased alloys},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {073801},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.2.023804}
}
@MasterThesis{m.tian20181,
author = {M. Tian},
title = {Microstructural and mechanical investigation of a selective electron beam melted in single crystal Nibase superalloy},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}

@article{s.katnagallu20181,
author = {S. Katnagallu and B. Gault and B. Grabowski and J. Neugebauer and D. Raabe and A. Nematollahi},
title = {Advanced data mining in field ion microscopy},
journal = {Materials Characterization},
volume = {146},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {307318},
OPTnote = {},
OPTkey = {FIM; image processing; machine learning; atomic resolution; data mining},
DOI = {10.1016/j.matchar.2018.02.040}
}
@article{m.vaidya20181,
author = {M. Vaidya and G. M. Muralikrishna and S. V. Divinski and B. S. Murty},
title = {Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys},
journal = {Scripta Materialia},
volume = {157},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {8185},
OPTnote = {},
OPTkey = {high entropy alloys; interdiffusion; pseudobinary; thermodynamic factor},
DOI = {10.1016/j.scriptamat.2018.07.040}
}
@article{e.ghobadi20181,
author = {E. Ghobadi and A. Marquardt and E. Mahmoudinezhad Zirdehi and K. Neuking and F. Varnik and G. Eggeler and H. Steeb},
title = {The influence of water and solvent uptake on functional properties of shapememory polymers},
journal = {International Journal of Polymer Science},
volume = {2018},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {7819353},
OPTnote = {},
OPTkey = {},
DOI = {10.1155/2018/7819353}
}
@article{n.volz20181,
author = {N. Volz and C. H. Zenk and R. Cherukuri and T. Kalfhaus and M. Weiser and S. K. Makineni and C. Betzing and M. Lenz and B. Gault and S. G. Fries and J. Schreuer and R. Vaßen and S. Virtanen and D. Raabe and E. Spiecker and S. Neumeier and M. Göken},
title = {Thermophysical and mechanical properties of advanced single crystalline Cobase superalloys},
journal = {Metallurgical and Materials Transactions A},
volume = {49},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {4099–4109},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166101847051}
}
@article{k.gillner20181,
author = {K. Gillner and M. Henrich and S. Münstermann},
title = {Numerical study of inclusion parameters and their influence on fatigue lifetime},
journal = {International Journal of Fatigue},
volume = {111},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {7080},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.ijfatigue.2018.01.036}
}
@article{c.liebscher20181,
author = {C. Liebscher and M. Yao and P. Dey and M. Lipinska-Chwalek and B. Berkels and B. Gault and T. Hickel and M. Herbig and J. Mayer and J. Neugebauer and D. Raabe and G. Dehm and C. Scheu},
title = {Tetragonal fccFe induced by kappacarbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory},
journal = {Physiacal Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {023804},
OPTnote = {},
OPTkey = {crystal structure; alloys; solidsolid interfaces; density functional theory; firstprinciples calculations; highresolution transmission electron microscopy},
DOI = {10.1103/PhysRevMaterials.2.023804}
}
@MasterThesis{setarehmedghalchi20181,
author = {Setareh Medghalchi},
title = {Advanced characterization of dendritic microstructures in Nibase superalloys using EBSD, serial sectioning and new image processing techniques},
OPTmonth = {01},
year = {2018},
school = {LWW},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{s.m.m.noori20181,
author = {S. M. M. Noori},
title = {Effect of Si on pearlite transformation in steel},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.m\"oller20181,
author = {J. Möller and E. Bitzek and R. Janisch and H. ul Hassan and A. Hartmaier},
title = {Fracture ab initio: A forcebased scaling law for atomistically informed continuum models},
journal = {Journal of Materials Research},
volume = {33},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {3750  3761},
OPTnote = {},
OPTkey = {fracture; multiscale modeling},
DOI = {10.1557/jmr.2018.384}
}
@article{d.korbmacher20181,
author = {D. Korbmacher and J. von Pezold and S. Brinckmann and J. Neugebauer and C. Hüter and R. Spatschek},
title = {Modeling of phase equilibria in NiH: Bridging the atomistic with the continuum scale},
journal = {Metals},
volume = {8},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {280},
OPTnote = {},
OPTkey = {},
DOI = {10.3390/met8040280}
}
@MasterThesis{h.f.m.a.salama20181,
author = {H. F. M. A. Salama},
title = {Orientation distribution of grain boundary in a multigrain structure with anisotropic interface energy},
OPTmonth = {01},
year = {2018},
school = {ICAMS, RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{z.wang20181,
author = {Z. Wang and J. Zhang and H. u. Hassan and J. Zhang and Y. Yan and A. Hartmaier and T. Sun},
title = {Coupled effect of crystallographic orientation and indenter geometry on nanoindentation of single crystalline copper},
journal = {International Journal of Mechanical Sciences},
volume = {148},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {531–539},
OPTnote = {},
OPTkey = {Nanoindentation, Single crystalline copper, Surface pileup, Indenter geometry, Crystal plasticity finite element method},
DOI = {10.1016/j.ijmecsci.2018.09.007}
}
@article{g.eggeler20181,
author = {G. Eggeler and P. Wollgramm and K. Neuking and J. Schreuer and S. Gao and A. Hartmaier and G. Laplanche and N. Wieczorek and F. Fox and S. Berglund and D. Bürger and A. Dlouhy and  L. Agudo Jácome},
title = {On shear testing of single crystal Nibase superalloys},
journal = {Metallurgical and Materials Transactions A},
volume = {49},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {39513962},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166101847269}
}
@PhDThesis{j.v.g\"orler20181,
OPTauthor = {J. V. Görler},
title = {Phasefield simulation of microstructure evolution coupled to plastic deformation: Application to Nibase superalloys and low carbon steel},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.gupta20181,
author = {S. Gupta and P. Kucharczyk and S. Münstermann and R. Jayaganthan},
title = {Prestraining induced enhancement in the fatigue limit obtained by load increasing thermal method for metastable austenitic stainless steel},
journal = {Steel Research International},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {1700434},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/srin.201700434}
}
@article{e.j.mceniry20181,
author = {E. J. McEniry and T. Hickel and J. Neugebauer},
title = {Ab initio simulation of hydrogeninduced decohesion in cementitecontaining microstructures},
journal = {Acta Materialia},
volume = {150},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {5358},
OPTnote = {},
OPTkey = {hydrogen embrittlement; ab initio simulation; carbon steels},
DOI = {10.1016/j.actamat.2018.03.005}
}
@article{m.grabowski20181,
author = {M. Grabowski and J. Rogal and R. Drautz},
title = {Kinetic Monte Carlo simulations of vacancy diffusion in nondilute NiX (X = Re, W, Ta) alloys},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {123403},
OPTnote = {},
OPTkey = {diffusion; vacancies; alloys; facecentered cubic; solid solutions; density functional theory; Monte Carlo methods},
DOI = {10.1103/PhysRevMaterials.2.123403}
}
@MasterThesis{m.a.ali20181,
author = {M. A. Ali},
title = {High temperature creep in Nibased superalloys},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.g.kiiamov20181,
author = {A. G. Kiiamov and Y. Lysogorskiy and F. G. Vagizov and L. R. Tagirov and D. A. Tayurskii and Z. Seidov and H.-A. Krug von Nidda and V. Tsurkan and D. Croitori and A. Günther and F. Mayr and A. Loidl},
title = {Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2},
journal = {Physical Review B},
volume = {98},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {214411},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.98.214411}
}
@PhDThesis{m.k.rajendran20181,
OPTauthor = {M. K. Rajendran},
title = {\gamma − \gamma ′ Microstructure Evolution in Single Crystal (SX) Nibase superalloys},
OPTmonth = {01},
year = {2018},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.jenke20181,
author = {J. Jenke and A. P. A. Subramanyam and M. Densow and T. Hammerschmidt and D. G. Pettifor and R. Drautz},
title = {Electronic structure based descriptor for characterizing local atomic environments},
journal = {Physical Review B},
volume = {98},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {144102},
OPTnote = {},
OPTkey = {bondorder potential, machine learning, descriptor},
DOI = {10.1103/PhysRevB.98.144102}
}
@article{a.gupta20181,
author = {A. Gupta and V. Kulitcki and B. T. Kavakbasi and Y. Buranova and J. Neugebauer and G. Wilde and T. Hickel and S. V. Divinski},
title = {Nonmonotonic effect of precipitation on grain boundary diffusion in Albased alloys},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {073801},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.2.073801}
}
@article{m.r.hassani20181,
author = {M. R. Hassani and E. Mahmoudinezhad Zirdehi and K. Krok and P. Schall and M. Fuchs and F. Varnik},
title = {Longrange strain correlations in 3D quiescent glass forming liquids},
journal = {Europhysics Letters},
volume = {124},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {18003},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/124/18003}
}
@article{j.lian20181,
author = {J. Lian and F. Shen and X. Jia and D. Anh and D. Chae and S. Münstermann and W. Bleck},
title = {An evolving nonassociated Hill48 plasticity model accounting for anisotropic hardening and rvalue evolution and its application to forming limit prediction},
journal = {International Journal of Solids and Structures},
volume = {151},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {2044},
OPTnote = {},
OPTkey = {Anisotropy, localisation, modified maximum force criterion (MMFC), forming limit diagram, cold formability, ferritic stainless steel},
DOI = {10.1016/j.ijsolstr.2017.04.007}
}
@article{c.h\"uter20181,
author = {C. Hüter and P. Shanthraj and E. J. McEniry and R. Spatschek and T. Hickel and A. Tehranchi and X. Guo and F. Roters},
title = {Multiscale modelling of hydrogen transport and segregation in polycrystalline steels},
journal = {Metals},
volume = {8},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {430},
OPTnote = {},
OPTkey = {hydrogen embrittlement; multiscale; multiscale modelling; chemomechanics},
DOI = {10.3390/met8060430}
}
@article{h.ganesan20181,
author = {H. Ganesan and C. Begau and G. Sutmann},
title = {MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study},
journal = {Communications in Computer and Information Science},
volume = {889},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {112127},
OPTnote = {},
OPTkey = {Solute segregation; Parallelization; Cottrell atmospheres},
DOI = {10.1007/9783319962719_7}
}
@article{d.edstr\"om20181,
author = {D. Edström and D. G. Sangiovanni and L. Hultman and I. Petrov and J. E. Greene and V. Chirita},
title = {Elastic properties and plastic deformation of TiC and VCbased pseudobinary alloys},
journal = {Acta Materialia},
volume = {144},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {376385},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2017.10.047}
}
@article{d.smirnova20181,
author = {D. Smirnova and S. Starikov and A. Vlasova},
title = {New interatomic potential for simulation of pure magnesium and magnesium hydrides},
journal = {Computational Materials Science},
volume = {154},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {295302},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2018.07.051}
}
@article{g.d{\'i}azleines20181,
author = {G. Díaz Leines and J. Rogal},
title = {Maximum likelihood analysis of reaction coordinates during solidification in Ni},
journal = {The Journal of Physical Chemistry B},
volume = {122},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {1093410942},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/acs.jpcb.8b08718}
}
@article{m.radek20181,
author = {M. Radek and J.-G. Tenberge and S. Hilke and G. Wilde and M. Peterlechner},
title = {STEMcl–A multiGPU multislice algorithm for simulation of large structure and imaging parameter series},
journal = {Ultramicroscopy},
volume = {188},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {2430},
OPTnote = {},
OPTkey = {STEM; image simulation; multislice; Si; CuZr},
DOI = {10.1016/j.ultramic.2018.02.004}
}
@article{s.gao20181,
author = {S. Gao and P. Wollgramm and G. Eggeler and A. Ma and A. Hartmaier and J. Scheuer},
title = {A phenomenological creep model for nickelbase single crystal superalloys at intermediate temperatures},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {055001},
OPTnote = {},
OPTkey = {superalloys, creep, phenomenological model, intermediate temperature, high stress},
DOI = {10.1088/1361651X/aabdbe}
}
@article{b.weise20181,
author = {B. Weise and B. Dutta and N. Teichert and A. Hütten and T. Hickel and A. Waske},
title = {Role of disorder when upscaling magnetocaloric NiCoMnAl Heusler alloys from thin films to ribbons},
journal = {Scientific Reports},
volume = {8},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {9147},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s41598018274288}
}
@inproceedings{r.halver20181,
author = {R. Halver and W. Homberg and G. Sutmann},
title = {Benchmarking molecular dynamics with OpenCL on manycore architectures},
OPTbooktitle = {Parallel Processing and Applied Mathematics},
OPTvolume = {10778},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2018},
OPTpages = {244253},
OPTpublisher = {Springer International Publishing},
OPTnote = {},
OPTkey = {Molecular Dynamics, OpenCL, shared memory parallelisation, manycore architectures},
DOI = {10.1007/9783319780542_23}
}
@article{d.g.sangiovanni20181,
author = {D. G. Sangiovanni and A. B. Mei and D. Edström and L. Hultman and V. Chirita and I. Petrov and J. E. Greene},
title = {Effects of surface vibrations on interlayer mass transport: \textit{Ab initio} molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands},
journal = {Physical Review B},
volume = {97},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {035406},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.97.035406}
}
@article{a.ferrari20181,
author = {A. Ferrari and A. Paulsen and J. Frenzel and J. Rogal and G. Eggeler and R. Drautz},
title = {Unusual composition dependence of transformation temperatures in TiTaX shape memory alloys},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {073609},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.2.073609}
}
@article{s.starikov20181,
author = {S. Starikov and M. Korneva},
title = {Description of phase transitions through accumulation of point defects: UN, UO$_2$ and UC},
journal = {Journal of Nuclear Materials},
volume = {510},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {373381},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jnucmat.2018.08.025}
}
@article{d.smirnova20181,
author = {D. Smirnova and S. Starikov and  I. S. Gordeev },
title = {Evaluation of the structure and properties for the hightemperature phase of zirconium from the atomistic simulations},
journal = {Computational Materials Science},
volume = {152},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {51–59},
OPTnote = {},
OPTkey = {Zirconium; Niobium; Zirconium alloys; Molecular dynamics; Diffusion; Interatomic potentials; Phase transitions; Heat capacity},
DOI = {10.1016/j.commatsci.2018.05.025}
}
@article{j.k.engels20181,
author = {J. K. Engels and S. Gao and W. Amin and A. Biswas and A. Kostka and N. Vajragupta and A. Hartmaier},
title = {Indentation size effects in spherical nanoindentation analyzed by experiment and nonlocal crystal plasticity},
journal = {Materialia},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {2130},
OPTnote = {},
OPTkey = {Crystal Plasticity,  Nanoindentation, Indentation Size Effect},
DOI = {10.1016/j.mtla.2018.09.032}
}
@article{t.schaffner20181,
author = {T. Schaffner and A. Hartmaier and V. Kokotin and M. Pohl},
title = {Analysis of hydrogen diffusion and trapping in ultrahigh strength steel grades},
journal = {Journal of Alloys and Compounds},
volume = {746},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {557566},
OPTnote = {},
OPTkey = {Hydrogen embrittlement, High strength steel, Permeation measurements, Thermal desorption analysis, Reversible trap density},
DOI = {10.1016/j.jallcom.2018.02.264}
}
@article{h.ganesan20181,
author = {H. Ganesan and C. Teijeiro Barjas and G. Sutmann},
title = {Parallelization comparison and optimization of a scalebridging framework to model Cottrell atmospheres},
journal = {Computational Materials Science},
volume = {155},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {439449},
OPTnote = {},
OPTkey = {Parallel Monte Carlo; General managerworker; Distributed managerworker; Solute segregation modeling; FeC system},
DOI = {10.1016/j.commatsci.2018.08.055}
}
@article{a.waske20181,
author = {A. Waske and B. Dutta and N. Teichert and B. Weise and N. Shayanfar and A. Becker and A. Hütten and T. Hickel},
title = {Coupling phenomena in magnetocaloric materials},
journal = {Energy Technology},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {14291447},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/ente.201800163}
}
@article{r.halver20181,
author = {R. Halver and W. Homberg and G. Sutmann},
title = {Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL},
journal = {The journal of supercomputing},
volume = {74},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {15221533},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1122701722322}
}
@article{m.markl20181,
author = {M. Markl and A. Müller and N. Ritter and M. Hofmeister and D. Naujoks and H. J. Schaar and K. Abrahams and J. Frenzel and A. P. A. Subramanyam and A. Ludwig and J. Pfetzing-Micklich and T. Hammerschmidt and R. Drautz and I. Steinbach and R. Rettig and R. F. Singer and C. Körner},
title = {Development of singlecrystal Nibase superalloys based on multicriteria numerical optimization and efficient use of refractory elements},
journal = {Metallurgical and Materials Transactions A},
volume = {49},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {41344145},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166101847590}
}
@article{m.gross20181,
author = {M. Gross and F. Varnik},
title = {Sheardensity coupling for a compressible singlecomponent yieldstress fluid},
journal = {Soft Matter},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {45774590},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C8SM00495A}
}
@article{s.v.divinski20181,
author = {S. V. Divinski and A. Pokoev and N. Esakkiraja and A. Paul},
title = {A mystery of sluggish diffusion in highentropy alloys: The truth or a myth?},
journal = {Diffusion Foundations},
volume = {17},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {69104},
OPTnote = {},
OPTkey = {},
DOI = {10.4028/www.scientific.net/DF.17.69}
}
@article{z.zhang20181,
author = {Z. Zhang and J. Cui and B. Wang and H. Jiang and G. Chen and J. Yu and C. Lin and C. Tang and A. Hartmaier and J. Zhang and J. Luo and A. Rosenkranz and N. Jiang and D. Guo},
title = {In situ TEM observation of rebonding on fractured silicon carbide},
journal = {Nanoscale},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {62616269},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c8nr00341f}
}
@article{n.j.dupin20181,
author = {N. J. Dupin and U. R. Kattner and B. Sundman and M. Palumbo and S. G. Fries},
title = {Implementation of an effective bond  energy formalism in the multicomponent  Calphad approach},
journal = {Journal of Research of National Institute of Standards and Technology},
volume = {123},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {123020},
OPTnote = {},
OPTkey = {Calphad; compound energy formalism; effective bond energy formalism},
DOI = {10.6028/jres.123.020}
}
@article{b.dutta20181,
author = {B. Dutta and F. Körmann and T. Hickel and J. Neugebauer},
title = {Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in NiMnbased Heusler alloys},
journal = {Physica Status Solidi b},
volume = {255},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {1700455},
OPTnote = {},
OPTkey = {density functional theory, Heusler alloys, magnetic exchange parameter, martensitic transformation},
DOI = {10.1002/pssb.201700455}
}
@article{c.schwarze20181,
author = {C. Schwarze and R. Darvishi Kamachali and C. Mießen and M. Tegeler and L. Barrales-Mora and I. Steinbach and G. Gottstein and M. Kühbach},
title = {Computationally efficient phasefield simulation studies using RVE sampling and statistical analysis},
journal = {Computational Materials Science},
volume = {147},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {204216},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2018.02.005}
}
@article{b.ruttert20181,
author = {B. Ruttert and O. Horst and I. Lopez-Galilea and D. Langenkämper and A. Kostka and C. Somsen and J. V. Görler and M. A. Ali and O. Shchyglo and I. Steinbach and G. Eggeler and W. Theisen},
title = {Rejuvenation of singlecrystal Nibase superalloy turbine blades: Unlimited service life?},
journal = {Metallurgical and Materials Transactions A},
volume = {49},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {4262–4273},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166101847456}
}
@article{m.r.hassani20181,
author = {M. R. Hassani and P. S. Engels and F. Varnik},
title = {Wall effects on spatial correlations of nonaffine strain in a 3D model glass},
journal = {EPL Journal},
volume = {121},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {18005},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/121/18005}
}
@article{y.jiang20181,
author = {Y. Jiang and S. Zomorodpoosh and I. Roslyakova and L. Zhang},
title = {Thermodynamic reassessment of binary CrNb system down to 0 K},
journal = {CALPHAD},
volume = {62},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {109118},
OPTnote = {},
OPTkey = {CrNb, Thermodynamics, CALPHAD, Heat capacity, 0K},
DOI = {10.1016/j.calphad.2018.06.001}
}
@article{d.gaertner20181,
author = {D. Gaertner and J. Kottke and G. Wilde and S. V. Divinski},
title = {Tracer diffusion in single crystalline CoCrFeNi and CoCrFeMnNi high entropy alloys},
journal = {Journal of Materials Research},
volume = {33},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {31843191},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/jmr.2018.162}
}
@article{t.li20181,
author = {T. Li and D. Kent and G. Sha and H. Liu and S. G. Fries and A. V. Ceguerra and J. M. Cairney and M. S. Dargusch},
title = {Nucleation driving force for \omegaassisted formation of \alpha and associated \omega morphology in \betaTi alloys},
journal = {Scripta Materialia},
volume = {155},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {149154},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2018.06.039}
}
@article{j.kundin20181,
author = {J. Kundin and R. Schiedung and H. Sohaib and I. Steinbach},
title = {Phasefield modeling of pores and precipitates in polycrystalline systems},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {065003},
OPTnote = {},
OPTkey = {grain growth; phasefield modeling; porosity},
DOI = {10.1088/1361651X/aacb94}
}
@book{t.waurischk20181,
ALTauthor = {T. Waurischk and M. Söker and A. Giertler and N. Schönhoff and M. Galster and B. Dönges and H. Christ and U. Krupp},
title = {Slip band formation and crack initiation during very high cycle fatigue of duplex stainless steel – part 1: Mechanical testing and microstructural investigations},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2018},
publisher = {Springer Fachmedien, Wiesbaden},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{y.gong20181,
author = {Y. Gong and B. Grabowski and A. Glensk and F. Körmann and J. Neugebauer and R. C. Reed},
title = {Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni},
journal = {Physical Review B},
volume = {97},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {214106},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.97.214106}
}
@article{r.schiedung20181,
author = {R. Schiedung and I. Steinbach and F. Varnik},
title = {Multiphasefield method for surface tension induced elasticity},
journal = {Physical Review B},
volume = {97},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {035410},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.97.035410}
}
@article{j.m\"oller20181,
author = {J. Möller and M. Mrovec and I. Bleskov and J. Neugebauer and T. Hammerschmidt and R. Drautz and C. Elsässer and T. Hickel and E. Bitzek},
title = {{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials},
journal = {Physical Review Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {093606},
OPTnote = {},
OPTkey = {density functional theory, bondorder potential, iron},
DOI = {10.1103/PhysRevMaterials.2.093606}
}
@article{s.gupta20181,
author = {S. Gupta and A. Ma and A. Hartmaier},
title = {Mechanical twinning induced alteration in the kinetics of martensitic phase transformation in TRIPmaraging steels},
journal = {International Journal of Solids and Structures},
volume = {155},
OPTnumber = {},
OPTmonth = {01},
year = {2018},
OPTpages = {213224},
OPTnote = {},
OPTkey = {metastable austenite, martensite, TRIPmaraging steels, mechanical twins, strain gradients, twinning pattern},
DOI = {10.1016/j.ijsolstr.2018.07.021}
}
@article{m.kulosa20171,
author = {M. Kulosa and M. Neumann and M. Boeff and G. Gaiselmann and V. Schmidt and A. Hartmaier},
title = {A study on microstructural parameters for the characterization of granular porous ceramics using a combination of stochastic and mechanical modeling},
journal = {International Journal of Applied Mechanics},
volume = {09},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {1750069},
OPTnote = {},
OPTkey = {Microstructureproperty relation; stochastic modeling; porous ceramic},
DOI = {10.1142/S1758825117500697}
}
@article{k.gillner20171,
author = {K. Gillner and S. Münstermann},
title = {Numerically predicted high cycle fatigue properties through representative volume elements of the microstructure},
journal = {International Journal of Fatigue},
volume = {105},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {219234},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.ijfatigue.2017.09.002}
}
@article{j.kundin20171,
author = {J. Kundin},
title = {Numerical investigation of the recrystallization kinetics by means of the KWC phasefield model with special order parameters},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {045008},
OPTnote = {},
OPTkey = {recrystallization; grain growth; phasefield modeling},
DOI = {10.1088/1361651X/aa6a2a}
}
@article{n.vajragupta20171,
author = {N. Vajragupta and H. u. Hassan and A. Hartmaier},
title = {Towards prediction of springback in deep drawing using a micromechanical modeling scheme},
journal = {Procedia Engineering},
volume = {207},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {6065},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.proeng.2017.10.739}
}
@article{v.hieronymusschmidt20171,
author = {V. Hieronymus-Schmidt and H. Rösner and A. Zaccone and G. Wilde},
title = {Shear banding in metallic glasses described by alignments of Eshelby quadrupoles},
journal = {Physical Review B},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {134111},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.95.134111}
}
@article{h.kobayashi20171,
author = {H. Kobayashi and R. Halver and G. Sutmann and R. G. Winkler},
title = {Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results},
journal = {Polymers},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {119},
OPTnote = {},
OPTkey = {microgel; nanogel; swelling; computer simulation; charge distribution; charge screening},
DOI = {10.3390/polym9010015}
}
@inproceedings{g.sutmann20171,
author = {G. Sutmann and H. Ganesan and C. Begau},
title = {Cluster formation in stochastic disk systems},
OPTbooktitle = {AIP Conference Proceedings},
OPTvolume = {1863},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {560089},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4992772}
}
@article{c.freysoldt20171,
author = {C. Freysoldt},
title = {Onthefly parameterization of internal coordinate force constants for quasiNewton geometry optimization in atomistic calculations},
journal = {Computational Materials Science},
volume = {133},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {7181},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2017.03.001}
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@inbook{a.paul20171,
ALTauthor = {A. Paul and T. Launila and S. V. Divinski},
title = {Defects, driving forces and definitions of diffusion coefficients in solids},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2017},
OPTpages = {154},
publisher = {Elsevier},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.h\"ausler20171,
author = {I. Häusler and C. Schwarze and M. U. Bilal and D. Valencia Ramirez and W. Hetaba and R. Darvishi Kamachali and B. Skrotzki},
title = {Precipitation of T1 and \theta′ phase in Al4Cu1Li0.25Mn during age hardening: Microstructural investigation and phasefield simulation},
journal = {Materials},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {117},
OPTnote = {},
OPTkey = {Al‐Cu‐Li‐alloy;  precipitates;  age  hardening;  volume  fraction;  number  density;  microstructure; phase‐field modeling; elasticity; multi‐component diffusion; growth kinetics},
DOI = {10.3390/ma10020117}
}
@article{e.pogorelov20171,
author = {E. Pogorelov and J. Kundin and M. Fleck},
title = {Analysis of the dependence of spinodal decomposition in nanoparticles on boundary reaction rate and free energy of mixing},
journal = {Computational Materials Science},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {105112},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2017.08.028}
}
@article{b.wu20171,
author = {B. Wu and N. Vajragupta and J. Lian and U. Hangen and P. Wechsuwanmanee and S. Münstermann},
title = {Prediction of plasticity and damage initiation behaviour of C45E  N steel by micromechanical modelling},
journal = {Materials & Design},
volume = {121},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {154166},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.matdes.2017.02.032}
}
@article{j.kundin20171,
author = {J. Kundin and A. Choudhary},
title = {Application of the anisotropic phasefield crystal model to investigate the lattice systems of different anisotropic parameters and orientations},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {055004},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/aa6e48}
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@article{d.edstr\"om20171,
author = {D. Edström and D. G. Sangiovanni and L. Hultman and I. Petrov and J. E. Greene and V. Chirita},
title = {Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation},
journal = {Journal of Applied Physics},
volume = {121},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {025302},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4972963}
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@article{e.pogorelov20171,
author = {E. Pogorelov and J. Kundin},
title = {Programs for the calculation of the spinodal decomposition growth rate and the spinodal gap in nanoparticles},
journal = {Comp. Mater Sci. Data in Brief},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {840850},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.dib.2017.10.038}
}
@article{v.v.popov20171,
author = {V. V. Popov and E. N. Popova and D. D. Kuznetsov and A. V. Stolbovsky and G. Reglitz and S. V. Divinski and G. Wilde and E. V. Shorohov},
title = {Evolution of Ni structure under ECAP and DCAP and further annealing},
journal = {Materials Science Forum},
volume = {879},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {15071512},
OPTnote = {},
OPTkey = {},
DOI = {10.4028/www.scientific.net/MSF.879.1507}
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@inproceedings{d.guedes20171,
author = {D. Guedes and S. Barrez and F. Thébault and P. Schwittek and A. Hartmaier and J. Creux and X. Feaugaz},
title = {Modeling and experimental insights of sulfide stress cracking corrosion mechanism},
OPTbooktitle = {NACE International Corrosion 2017 Conference Proceedings},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {9328},
OPTpublisher = {NACE International, Publications Division Houston, Texas USA},
OPTnote = {},
OPTkey = {sulfide stress cracking; modeling mechanism; OCTG martensitic pipes; kinetic of crack propagation; trapped and diffusible hydrogen},
DOI = {}
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@article{a.marusczyk20171,
author = {A. Marusczyk and J. Albina and T. Hammerschmidt and R. Drautz and T. Eckl and G. Henkelman},
title = {Oxygen activity and peroxide formation as charge compensation mechanisms in Li$_2$MnO$_3$},
journal = {Journal of Materials Chemistry A},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {1518315190},
OPTnote = {},
OPTkey = {Li ion batteries; density functional theory},
DOI = {10.1039/c7ta04164k}
}
@article{x.zhang20171,
author = {X. Zhang and T. Hickel and J. Rogal and J. Neugebauer},
title = {Origin of structural modulations in ultrathin Fe films on Cu(001)},
journal = {Physical Review Letters},
volume = {118},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {236101},
OPTnote = {},
OPTkey = {phase transitions; surface reconstruction; ultrathin films; density functional theory},
DOI = {10.1103/PhysRevLett.118.236101}
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@article{l.huber20171,
author = {L. Huber and B. Grabowski and M. Militzer and J. Neugebauer and J. Rottler},
title = {Ab initio modelling of solute segregation energies to a general grain boundary},
journal = {Acta Materialia},
volume = {132},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {138148},
OPTnote = {},
OPTkey = {Ab initio modelling; multiscale modelling; grain boundary; solute segregation},
DOI = {10.1016/j.actamat.2017.04.024}
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@inbook{s.v.divinski20171,
ALTauthor = {S. V. Divinski},
title = {Tracer diffusion and understanding the atomic mechanisms of diffusion},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2017},
OPTpages = {5578},
publisher = {Elsevier},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.darvishikamachali20171,
author = {R. Darvishi Kamachali and C. Schwarze},
title = {Inverse ripening and rearrangement of precipitates under chemomechanical coupling},
journal = {Computational Materials Science},
volume = {130},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {292296},
OPTnote = {},
OPTkey = {chemomechanical coupling; phase transformation; precipitation; ripening; elasticity},
DOI = {10.1016/j.commatsci.2017.01.024}
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@PhDThesis{r.stern20171,
OPTauthor = {R. Stern},
title = {Thermal effects on electrical and dynamical properties of solids},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.vakili20171,
author = {S. Vakili and I. Steinbach and F. Varnik},
title = {On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution},
journal = {Procedia Computer Science},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {18521862},
OPTnote = {},
OPTkey = {Local curvature; diffuse interface; error cancellation; microstructure evolution},
DOI = {10.1016/j.procs.2017.05.256}
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@article{p.hallensleben20171,
author = {P. Hallensleben and H. J. Schaar and P. Thome and N. Jöns and A. Jafarizadeh and I. Steinbach and G. Eggeler and J. Frenzel},
title = {On the evolution of cast microstructures during processing of single crystal Nibase superalloys using a Bridgman seed technique},
journal = {Materials & Design},
volume = {128},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {98111},
OPTnote = {},
OPTkey = {crystal growth; superalloys; directional solidification; microstructural evolution; solidification defects},
DOI = {10.1016/j.matdes.2017.05.001}
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@article{m.mikula20171,
author = {M. Mikula and D. G. Sangiovanni and D. Plašienka and T. Roch and M. Čaplovičová and M. Truchlý and L. Satrapinskyy and R. Bystrický and D. Tonhauzerová and D. Vlčková and P. Kúš},
title = {Thermally induced age hardening in tough TaAlN coatings via spinodal decomposition},
journal = {Journal of Applied Physics},
volume = {121},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {155304},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4981534}
}
@article{m.q.jiang20171,
author = {M. Q. Jiang and G. Wilde and L. H. Dai},
title = {Shear band dilatation in amorphous alloys},
journal = {Scripta Materialia},
volume = {127},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {5457},
OPTnote = {},
OPTkey = {Amorphous alloys; shear band; dilatation; free volume; shear transformations},
DOI = {10.1016/j.scriptamat.2016.08.038}
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@article{y.buranova20171,
author = {Y. Buranova and V. Kulitskiy and M. Peterlechner and A. Mogucheva and R. Kaibyshev and S. V. Divinski and G. Wilde},
title = {Al$_3$(Sc,Zr)based precipitates in Al–Mg alloy: Effect of severe deformation},
journal = {Acta Materialia},
volume = {124},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {210224},
OPTnote = {},
OPTkey = {AlMgScZr alloys; chemical heterogeneity; severe plastic deformation},
DOI = {10.1016/j.actamat.2016.10.064}
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@article{i.steinbach20171,
author = {I. Steinbach},
title = {Quantumphasefield concept of matter: Emergent gravity in the dynamic universe},
journal = {Zeitschrift fur Naturforschung A},
volume = {72},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {51–58},
OPTnote = {},
OPTkey = {},
DOI = {10.1515/zna20160270}
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@article{t.hammerschmidt20171,
author = {T. Hammerschmidt and A. Bialon and R. Drautz},
title = {Structure map including offstoichiometric and ternary spdvalent compounds},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {074002},
OPTnote = {},
OPTkey = {structure maps},
DOI = {10.1088/1361651X/aa83c3}
}
@article{c.h\"uter20171,
author = {C. Hüter and J. Neugebauer and G. Boussinot and B. Svendsen and U. Prahl and R. Spatschek},
title = {Modelling of grain boundary dynamics using amplitude equations},
journal = {Continuum Mechanics and Thermodynamics},
volume = {29},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {895911},
OPTnote = {},
OPTkey = {Amplitude equations; grain rotation; coupled motion; nonlinear elasticity},
DOI = {10.1007/s0016101504247}
}
@inbook{s.v.divinski20171,
ALTauthor = {S. V. Divinski},
title = {Defects and diffusion in ordered compounds},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2017},
OPTpages = {449517},
publisher = {Elsevier},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.konkena20171,
author = {B. Konkena and J. Masa and A. J. Botz and I. Sinev and W. Xia and J. Koßmann and R. Drautz and M. Muhler and W. Schuhmann},
title = {Metallic NiPS$_3$@NiOOH coreshell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction},
journal = {ACS Catalysis},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {229–237},
OPTnote = {},
OPTkey = {liquid exfoliation; metallic NiPS 3 nanosheets; oxygen evolution; NiPS$_3$ @NiOOH core−shell heterostructure; electrocatalysis},
DOI = {10.1021/acscatal.6b02203}
}
@article{h.dette20171,
author = {H. Dette and J. Gösmann and C. Greiff and R. Janisch},
title = {Efficient sampling in materials simulation  Exploring the parameter space of grain boundaries},
journal = {Acta Materialia},
volume = {125},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {145155},
OPTnote = {},
OPTkey = {Sequential sampling; Design of experiment; Grain boundary energy; Atomistic simulations; Highthroughput methods},
DOI = {10.1016/j.actamat.2016.11.044}
}
@MasterThesis{y.liang20171,
author = {Y. Liang},
title = {Nucleation in NiAl alloys  an atomistic study},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.naderi20171,
author = {M. Naderi and M. Peterlechner and S. V. Divinski and G. Wilde},
title = {The effect of preannealing on defects, microstructure and recrystallization of ultrafine grained Al produced by highpressure torsion},
journal = {Materials Science and Engineering A},
volume = {708},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {171180},
OPTnote = {},
OPTkey = {Highpressure torsion (HPT); Al; point defects; dilatometry},
DOI = {10.1016/j.msea.2017.09.126}
}
@article{m.mikula20171,
author = {M. Mikula and M. Truchlý and D. G. Sangiovanni and D. Plašienka and T. Roch and M. Gregor and P. Ďurina and M. Janík and P. Kúš},
title = {Experimental and computational studies on toughness enhancement in TiAlTaN quaternaries},
journal = {Journal of Vacuum Science & Technology A},
volume = {35},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {060602},
OPTnote = {},
OPTkey = {},
DOI = {10.1116/1.4997431}
}
@book{w.bleck20171,
ALTauthor = {W. Bleck and C. Brecher and M. Herty and G, Hirt and C. Hopmann and F. Klocke and N. Borchmann and J. Dierdorf and H. Farivar and P. Fayek and A. Häck and V. Kripak and M. Krömer and G. Laschet and U. Prahl and M. Rüngeler and G. Schmitz and M. Spekowius and P. Springer and A. Teixeira},
title = {Integrated computational materials and production engineering (ICMPE)},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2017},
publisher = {Springer Int. Publ. Switzerland, Cham},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/9783319474526_5}
}
@article{p.b.straumal20171,
author = {P.B. Straumal and M. Wegner and D.V. Shangina and O. A. Kogtenkova and A. Kilmametov and S. V. Divinski and G. Wilde},
title = {Diffusion of $^63$Ni in the severely deformed ultrafine grained Cubase alloys},
journal = {Scripta Materialia},
volume = {127},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {141145},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2016.07.008}
}
@article{t.wang20171,
author = {T. Wang and J. Carrete and A. Roekeghem and N. Mingo and G. Madsen},
title = {Ab initio phonon scattering by dislocations},
journal = {Physical Review B},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {7},
OPTnote = {},
OPTkey = {thermal conductivity; dislocation, phonon scattering},
DOI = {10.1103/PhysRevB.95.245304}
}
@MasterThesis{d.m.alfaouri20171,
author = {D. M. Alfaouri},
title = {Atomistic modeling of interfaces between topologically closepacked and cubic structures},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.ipekoglu20171,
author = {M. Ipekoglu and O. Erbas and H. u. Hassan},
title = {Comparison of deep drawability of AA5754H22 and AA6061T6 aluminum alloys for automotive applications},
journal = {Materials Testing, Materialpr\"ufung},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {10031008},
OPTnote = {},
OPTkey = {Deep drawing, formability, aluminium, automotive applications},
DOI = {10.3139/120.111100}
}
@article{e.mahmoudinezhadzirdehi20171,
author = {E. Mahmoudinezhad Zirdehi and A. Marquardt and G. Eggeler and F. Varnik},
title = {Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature},
journal = {Procedia Computer Science},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {265271},
OPTnote = {},
OPTkey = {molecular dynamics;  polymers; glass transition; diffusion},
DOI = {10.1016/j.procs.2017.05.152}
}
@article{w.ko20171,
author = {W. Ko and S. Maisel and B. Grabowski and J. Jeon and J. Neugebauer},
title = {Atomic scale processes of phase transformations in nanocrystalline NiTi shapememory alloys},
journal = {Acta Materialia},
volume = {123},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {90101},
OPTnote = {},
OPTkey = {Shapememory alloy; nickeltitanium; nanocrystalline material; phase transformation; molecular dynamics simulation},
DOI = {10.1016/j.actamat.2016.10.019}
}
@article{y.lin20171,
author = {Y. Lin and M. Mrovec and V. Vitek},
title = {Development of bondorder potentials for bcc transition metals},
journal = {Solid State Phenomena},
volume = {258},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {310},
OPTnote = {},
OPTkey = {applied loads; bond order; covalent bonding; dislocation glide; nearly free electrons; point defects; screw dislocation},
DOI = {10.4028/www.scientific.net/SSP.258.3}
}
@MasterThesis{s.menon20171,
author = {S. Menon},
title = {Transition path sampling of seeded nucleation during solidification in nickel},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{m.tegeler20171,
OPTauthor = {M. Tegeler},
title = {Massively parallel multiphase field simulations},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.vaidya20171,
author = {M. Vaidya and K. G. Pradeep and B. S. Murty and G. Wilde and S. V. Divinski},
title = {Radioactive isotopes reveal a non sluggish kinetics of grain boundary diffusion in high entropy alloys},
journal = {Scientific Reports},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {12273},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s41598017125519}
}
@article{c.schwarze20171,
author = {C. Schwarze and A. Gupta and T. Hickel and R. Darvishi Kamachali},
title = {Phasefield study of ripening and rearrangement of precipitates under chemomechanical coupling},
journal = {Physical Review B},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {174101},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.95.174101}
}
@article{d.gambino20171,
author = {D. Gambino and D. G. Sangiovanni and B. Alling and I. Abrikosov},
title = {Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN},
journal = {Physical Review B},
volume = {96},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {104306},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.96.104306}
}
@book{c.brecher20171,
ALTauthor = {C. Brecher and W. Bleck and J. Feldhusen and G. Hirt and F. Klocke and U. Reisgen and R. Schmitt and D. Bailly and M. Bambach and L. Conrads and F. du Bois-Reymond and A. Göttmann and S. Gräfe and S. Harraz and J. Heller and W. Herfs and K. Komerla and M. Laugwitz and M. Löwer and C. Mertin and A. Naumov and J. Nittinger and M. Peterek and U. Prahl and J. Rey and A. Schiebahn and A. Schmid and A. Schmitz and S. Tönissen and H. Voswinckel and M. Wegener and F. Wellmann},
title = {Multitechnology platforms (MTPs)},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2017},
publisher = {Springer Int. Publ. Switzerland, Cham},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/9783319474526_5}
}
@article{j.carrete20171,
author = {J. Carrete and B. Vermeersch and A. Katre and A. Roekeghem and T. Wang and G. Madsen and N. Mingo},
title = {almaBTE: A solver of the spacetime dependent Boltzmann transport equation for phonons in structured materials},
journal = {Computer Physics Communications},
volume = {220},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {351362},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.cpc.2017.06.023}
}
@MasterThesis{a.mishra20171,
author = {A. Mishra},
title = {First principles calculations on field evaporation from metal surfaces},
OPTmonth = {01},
year = {2017},
school = {MPIE D\"usseldorf, RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.burow20171,
author = {J. Burow and J. Frenzel and C. Somsen and E. Prokofiev and R. Valiev and G. Eggeler},
title = {Grain nucleation and growth in deformed NiTi shape memory alloys: An in situ TEM study},
journal = {Shape Memory and Superelasticity},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {347–360},
OPTnote = {},
OPTkey = {severe plastic deformation, NiTi shape memory alloys (SMAs), crystallization recrystallization, grain growth, transmission electron microscopy},
DOI = {}
}
@article{f.k\"ormann20171,
author = {F. Körmann and Y. Ikeda and B. Grabowski and M. Sluiter},
title = {Phonon broadening in high entropy alloys},
journal = {Computational Materials},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {36},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s4152401700378}
}
@PhDThesis{a.marusczyk20171,
OPTauthor = {A. Marusczyk},
title = {Abinitio modeling of HENCM as cathode materials for LithiumIon batteries},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{z.b.wang20171,
author = {Z. B. Wang and S. V. Divinski and Z. P. Luo and Y. Buranova and G. Wilde and K. Lu},
title = {Revealing interfacial diffusion kinetics in ultrafine laminated Ni with lowangle grain boundaries},
journal = {Materials Research Letters},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {577583},
OPTnote = {},
OPTkey = {},
DOI = {10.1080/21663831.2017.1368036}
}
@inproceedings{c.teijeirobarjas20171,
author = {C. Teijeiro Barjas and H. Ganesan and R. Halver and W. Homberg and G. Sutmann},
title = {Towards a flexible cellbased framework for parallel scalebridging simulations in materials science: A first case study},
OPTbooktitle = {Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {Paper 24},
OPTpublisher = {CivilComp Press, Stirlingshire, UK},
OPTnote = {},
OPTkey = {},
DOI = {10.4203/ccp.111.24}
}
@article{q.zheng20171,
author = {Q. Zheng and A. B. Mei and M. Tuteja and D. G. Sangiovanni and L. Hultman and I. Petrov and J. E. Greene and D. G. Cahill},
title = {Phonon and electron contributions to the thermal conductivity of VN$_χ$ epitaxial layers},
journal = {Physical Review Materials},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {065002},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevMaterials.1.065002}
}
@article{z.pei20171,
author = {Z. Pei and X. Zhang and T. Hickel and M. Friák and S. Sandlöbes and B. Dutta and J. Neugebauer},
title = {Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg},
journal = {Computational Materials},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {6},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/s4152401700106}
}
@inproceedings{k.schacht20171,
author = {K. Schacht and A. H. Motaman and U. Prahl and W. Bleck},
title = {A unified dislocation densitydependent physicalbased constitutive model for cold metal forming},
OPTbooktitle = {Proceedings of the 20th International ESAFORM Conference on Material Forming: ESAFORM 2017},
OPTvolume = {1896},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {160020},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.5008195}
}
@article{b.dongre20171,
author = {B. Dongre and T. Wang and G. Madsen},
title = {Comparison of the Green–Kubo and homogeneous nonequilibrium molecular dynamics methods for calculating thermal conductivity},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {8},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/1361651X/aa6f57}
}
@MasterThesis{t.pradhan20171,
author = {T. Pradhan},
title = {Comparison of various interatomic potentials for pointdefect migration in transition metals},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{v.khalili20171,
author = {V. Khalili and J. Khalil-Allafi and J. Frenzel and G. Eggeler},
title = {Bioactivity and electrochemical behavior of hydroxyapatitesiliconmulti walled carbon nanotubes composite coatings synthesized by EPD on NiTi alloys in simulated body fluid},
journal = {Materials Science and Engineering C},
volume = {71},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {473482},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.msec.2016.10.036}
}
@article{f.k\"ormann20171,
author = {F. Körmann and A. V. Ruban and M. Sluiter},
title = {Longranged interactions in bcc NbMoTaW highentropy alloys},
journal = {Materials Research Letters},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {3540},
OPTnote = {},
OPTkey = {Refractory highentropy alloys; ordering temperatures; ab initio},
DOI = {10.1080/21663831.2016.1198837}
}
@MasterThesis{m.densow20171,
author = {M. Densow},
title = {Accessing descriptions for transferability using highthroughput calculations},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.gao20171,
author = {S. Gao and U. Gogilan and A. Ma and A. Hartmaier},
title = {Numerically efficient microstructurebased calculation of internal stresses in superalloys},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {025001},
OPTnote = {},
OPTkey = {internal stresses, \gamma/\gamma′ microstructure, superalloy, effective stiffness matrix},
DOI = {10.1088/1361651X/aa9ba3}
}
@article{d.liu20171,
author = {D. Liu and D. Huang and S. Liu and Y. Du and S. V. Divinski},
title = {Compositiondependent tracer diffusion coefficients in the B2 Ni–Al–Ti alloy via a combination of radiotracer and diffusion couple techniques},
journal = {Journal of Alloys and Compounds},
volume = {720},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {332339},
OPTnote = {},
OPTkey = {Ni–Al–Ti system; B2 phase; tracer diffusion; interdiffusion; molar volume},
DOI = {10.1016/j.jallcom.2017.05.140}
}
@article{s.tumminello20171,
author = {S. Tumminello and N. Del Negro and C. Carrascal and S. G. Fries and P. R. Alonso and S. Sommadossi},
title = {Multiphase characterization of CuInSn alloys with 17 at.\% Cu and comparison with calculated phase equilibria},
journal = {Journal of Phase Equilibria and Diffusion},
volume = {38},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {276287},
OPTnote = {},
OPTkey = {CALPHAD; DSC; leadfree; microstructure; phase stability},
DOI = {10.1007/s1166901705387}
}
@article{p.dey20171,
author = {P. Dey and R. Nazarov and B. Dutta and M. J. Yao and M. Herbig and M. Friák and T. Hickel and D. Raabe and J. Neugebauer},
title = {Ab initio explanation of disorder and offstoichiometry in FeMnAlC κ carbides},
journal = {Physical Review B},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {104108},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.95.104108}
}
@inproceedings{c.richter20171,
author = {C. Richter and U. Krupp and M. Zeißig},
title = {Plastic effects on high cycle fatigue at the edge of contact of turbine blade fixtures},
OPTbooktitle = {Proceedings of ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition, Charlotte, U.S.A},
OPTvolume = {7A},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {V07AT31A008},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1115/GT201763857}
}
@PhDThesis{c.schwarze20171,
OPTauthor = {C. Schwarze},
title = {Simulation and Investigation of Precipitation in Aluminium Alloys},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{m.tegeler20171,
author = {M. Tegeler and A. Monas and O. Shchyglo and I. Steinbach and F. Varnik},
title = {Effect of microstructure during dendritic solidification on melt flow: A phasefield latticeBoltzmann study},
OPTbooktitle = {Proceedings of the 6th Decennial International Conference on Solidification Processing},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {phasefield; solidification; magnesium},
DOI = {}
}
@MasterThesis{a.izardar20171,
author = {A. Izardar},
title = {Investigation of selfdiffusion in Mo using classical molecular dynamics simulations},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{g.laplanche20171,
author = {G. Laplanche and T. Birk and S. Schneider and J. Frenzel and G. Eggeler},
title = {Effect of temperature and texture on the reorientation of martensite variants in NiTi shape memory alloys},
journal = {Acta Materialia},
volume = {127},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {143152},
OPTnote = {},
OPTkey = {Shape memory, Digital image correlation, Martensitic phase transformation, Texture},
DOI = {10.1016/j.actamat.2017.01.023}
}
@article{a.kwiatkowskidasilva20171,
author = {A. Kwiatkowski da Silva and G. P. Leyson and M. Kuzmina and D. Ponge and M. Herbig and S. Sandlöbes and B. Gault and J. Neugebauer and D. Raabe},
title = {Confined chemical and structural states at dislocations in Fe–9wt\%Mn steels: A correlative TEMatom probe study combined with multiscale modelling},
journal = {Acta Materialia},
volume = {124},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {305315},
OPTnote = {},
OPTkey = {medium manganese steel; austenite reversion; solutedislocation interaction; correlative transmission electron microscopy/atom probe tomography; strain ageing; linear complexion; multiscale modelling},
DOI = {10.1016/j.actamat.2016.11.013}
}
@article{h.alvarogalue20171,
author = {H. Alvaro Galue and G. Díaz Leines},
title = {Origin of spectral band patterns in the cosmic unidentified infrared emission},
journal = {Physical Review Letters},
volume = {119},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {171102},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.119.171102}
}
@article{k.jahns20171,
author = {K. Jahns and M. Landwehr and J. Wübbelmann and U. Krupp},
title = {Modelling of intergranular oxidation by the cellular automata approach},
journal = {Oxidation of Metals},
volume = {87},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {285295},
OPTnote = {},
OPTkey = {Corrosion, cellular automaton, grain boundary, chemical reaction, grain boundary diffusion coefficient, intergranular corrosion, metallurgy, materials science, superalloy, nickel},
DOI = {10.1007/s1108501797326}
}
@article{a.gupta20171,
author = {A. Gupta and B. T. Kavakbasi and B. Dutta and B. Grabowski and M. Peterlechner and T. Hickel and S. V. Divinski and G. Wilde and J. Neugebauer},
title = {Lowtemperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al$_3$Sc},
journal = {Physical Review B},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {094307},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.95.094307}
}
@article{t.schablitzki20171,
author = {T. Schablitzki and J. Rogal and R. Drautz},
title = {A kinetic Monte Carlo approach to diffusioncontrolled thermal desorption spectroscopy},
journal = {Philosophical Transactions of The Royal Society A},
volume = {375},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {20160404},
OPTnote = {},
OPTkey = {},
DOI = {10.1098/rsta.2016.0404}
}
@article{a.leineweber20171,
author = {A. Leineweber and T. Hickel and B. Azimi-Manavi and S. Maisel},
title = {Crystal structures of Fe$_4$C vs. Fe$_4$N analysed by DFT calculations: Fccbased interstitial superstructures explored},
journal = {Acta Materialia},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {433442},
OPTnote = {},
OPTkey = {Iron carbides; iron nitrides; DFT calculations; crystal structure; thermodynamic stability},
DOI = {10.1016/j.actamat.2017.08.059}
}
@inproceedings{k.koschella20171,
author = {K. Koschella and A. Giertler and U. Krupp},
title = {Significance of the microstructure hierarchy on VHCF crack initiation and propagation in tempered martensitic steel},
OPTbooktitle = {Proceedings of the 14th International Conference on Fracture, Rhodes},
OPTvolume = {1},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{j.hiebeler20171,
OPTauthor = {J. Hiebeler},
title = {Recovery and Recrystallization during hot deformation in austenitic steel},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.gao20171,
author = {S. Gao and M. Fivel and A. Ma and A. Hartmaier},
title = {3D discrete dislocation dynamics study of creep behavior in Nibase single crystal superalloys by a combined dislocation climb and vacancy diffusion model},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {209223},
OPTnote = {},
OPTkey = {superalloys; dislocation dynamics; creep; dislocation climb},
DOI = {10.1016/j.jmps.2017.02.010}
}
@article{t.ungar20171,
author = {T. Ungar and J. Frenzel and S. Gollerthan and G. Ribarik and L. Balogh and G. Eggeler},
title = {On the competition between the stressinduced formation of martensite and dislocation plasticity during crack propagation in pseudoelastic NiTi shape memory alloys},
journal = {Journal of Materials Research},
volume = {32},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {44334442},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/jmr.2017.267}
}
@article{z.li20171,
author = {Z. Li and F. Körmann and B. Grabowski and J. Neugebauer and D. Raabe},
title = {Ab initio assisted design of quinary dualphase highentropy alloys with transformationinduced plasticity},
journal = {Acta Materialia},
volume = {136},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {262270},
OPTnote = {},
OPTkey = {highentropy alloys; ab initio calculation; phase transformations; dualphase; mechanical properties},
DOI = {10.1016/j.actamat.2017.07.023}
}
@article{m.tegeler20171,
author = {M. Tegeler and O. Shchyglo and R. Darvishi Kamachali and A. Monas and I. Steinbach and G. Sutmann},
title = {Parallel multiphase field simulations with OpenPhase},
journal = {Computer Physics Communications},
volume = {215},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {173  187},
OPTnote = {},
OPTkey = {materials science; phase field; parallel computing; loadbalancing},
DOI = {10.1016/j.cpc.2017.01.023}
}
@PhDThesis{t.chakraborty20171,
OPTauthor = {T. Chakraborty},
title = {Atomistic modelling of phase transitions in TiTa hightemperature shape memory alloys},
OPTmonth = {01},
year = {2017},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{d.gaertner20171,
author = {D. Gaertner and G. Wilde and S. V. Divinski},
title = {Grain boundary diffusion and segregation of $^57$Co in highpurity copper: Radiotracer measurements in B and C diffusion regimes},
journal = {Acta Materialia},
volume = {127},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {407415},
OPTnote = {},
OPTkey = {Copper; grain boundary diffusion; grain boundary segregation; cobalt},
DOI = {10.1016/j.actamat.2017.01.045}
}
@PhDThesis{i.roslyakova20171,
OPTauthor = {I. Roslyakova},
title = {Modeling thermodynamical properties by segmented nonlinear regression},
OPTmonth = {01},
year = {2017},
school = {ICAMS, RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.j.yao20171,
author = {M. J. Yao and E. Welsch and D. Ponge and M. H. Haghighat and S. Sandlöbes and P. Choi and M. Herbig and I. Bleskov and T. Hickel and M. Lipinska-Chwalek and P. Shanthraj and C. Scheu and S. Zaefferer and B. Gault and D. Raabe},
title = {Strengthening and strain hardening mechanisms in a precipitationhardened highMn lightweight steel},
journal = {Acta Materialia},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {258273},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2017.08.049}
}
@inproceedings{s.m\"unstermann20171,
author = {S. Münstermann and J. Lian and B. Wu},
title = {Modelling of ductile fracture under nonproportional strain paths},
OPTbooktitle = {Proceedings of the 14th International Conference on Fracture, Rhodes},
OPTvolume = {1},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.hartmaier20171,
author = {A. Hartmaier},
title = {Vom Atom zum Bauteil und zur\"uck},
journal = {Physik in unserer Zeit},
volume = {48},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {190197},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/piuz.201701475}
}
@article{a.wieczorek20171,
author = {A. Wieczorek and J. Frenzel and M. Schmidt and B. Maaß and S. Seelecke and A. Schütze and G. Eggeler},
title = {Optimizing NiTibased shape memory alloys for ferroic cooling},
journal = {Functional Materials Letters},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {1740001},
OPTnote = {},
OPTkey = {Shape memory, ferroic cooling, martensitic transformation, hysteresis width, functional fatigue, refrigeration},
DOI = {10.1142/S179360471740001X}
}
@article{x.zhang20171,
author = {X. Zhang and B. Grabowski and F. Körmann and C. Freysoldt and J. Neugebauer},
title = {Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures},
journal = {Physical Review B},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {165126},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.95.165126}
}
@article{m.boeff20171,
author = {M. Boeff and H. u. Hassan and A. Hartmaier},
title = {Micromechanical modeling of fatigue crack initiation in polycrystals},
journal = {Journal of Materials Research},
volume = {32},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {43754386},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/jmr.2017.384}
}
@article{u.krupp20171,
author = {U. Krupp and A. Giertler and K. Koschella},
title = {Microscopic damage evolution during very‐high‐cycle fatigue (VHCF) of tempered martensitic steel},
journal = {Fatigue and Fracture of Engineering Materials and Structures},
volume = {40},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {17311740},
OPTnote = {},
OPTkey = {},
DOI = {10.1111/ffe.12685}
}
@article{n.ibrahim20171,
author = {N. Ibrahim and M. Peterlechner and F. Emeis and M. Wegner and S. V. Divinski and G. Wilde},
title = {Mechanical alloying via highpressure torsion of the immiscible Cu$_50$Ta$_50$ system},
journal = {Materials Science and Engineering A},
volume = {685},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {1930},
OPTnote = {},
OPTkey = {Severe plastic deformation; layered structure; CuTa; mechanical alloying},
DOI = {10.1016/j.msea.2016.12.106}
}
@article{a.n.c.ladines20171,
author = {A. N. C. Ladines and R. Drautz and T. Hammerschmidt},
title = {Abinitio study of C and N point defects in the C14Fe2Nb phase},
journal = {Journal of Alloys and Compounds},
volume = {693},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {13151322},
OPTnote = {},
OPTkey = {TCP phases; density functional theory},
DOI = {10.1016/j.jallcom.2016.10.030}
}
@article{r.schiedung20171,
author = {R. Schiedung and R. Darvishi Kamachali and I. Steinbach and F. Varnik},
title = {Multiphasefield model for surface and phaseboundary diffusion},
journal = {Physical Review E},
volume = {96},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {012801},
OPTnote = {},
OPTkey = {surface and interfacial phenomena; surface diffusion; physical systems; nanoclusters; phasefield modelling; condensed matter; materials physics},
DOI = {10.1103/PhysRevE.96.012801}
}
@article{e.j.mceniry20171,
author = {E. J. McEniry and T. Hickel and J. Neugebauer},
title = {Hydrogen behaviour at twist {110} grain boundaries in \alphaFe},
journal = {Philosophical Transactions of The Royal Society A},
volume = {375},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {20160402},
OPTnote = {},
OPTkey = {},
DOI = {10.1098/rsta.2016.0402}
}
@inproceedings{a.giertler20171,
author = {A. Giertler and N. Heilemann and B. Dönges and H. Christ and U. Krupp},
title = {Evaluation of threedimensional microstructural effects on damage evolution during VHCF loading of a duplex stainless steel – Mechanisms of damage evolution and corresponding fatigue life},
OPTbooktitle = {Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.v.g\"orler20171,
author = {J. V. Görler and I. Lopez-Galilea and L. Mujica and O. Shchyglo and W. Theisen and I. Steinbach},
title = {Topological phase inversion after longterm thermal exposure of nickelbase superalloys: Experiment and phasefield simulation},
journal = {Acta Materialia},
volume = {124},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {151158},
OPTnote = {},
OPTkey = {Nibase superalloys; kongterm aging; topological inversion; phasefield method},
DOI = {10.1016/j.actamat.2016.10.059}
}
@article{m.kanani20171,
author = {M. Kanani and A. Hartmaier and R. Janisch},
title = {The shear instability energy: A new parameter for materials design?},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {075009},
OPTnote = {},
OPTkey = {materials design, grain boundary plasticity, mechanical modelling, TiAI},
DOI = {10.1088/1361651X/aa865a}
}
@article{h.j.maier20171,
author = {H. J. Maier and E. Karsten and A. Paulsen and D. Langenkämper and P. Decker and J. Frenzel and C. Somsen and A. Ludwig and G. Eggeler and T. Niendorf},
title = {Mircrostructural evolution and functional fatigue of a Ti25Ta hightemperature shape memory alloy},
journal = {International Journal of Materials Research},
volume = {32},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {42874295},
OPTnote = {},
OPTkey = {Functional degradation, martensite, omega phase, phase transformation, shape memory effect, Ti, memory metal},
DOI = {10.1557/jmr.2017.319}
}
@article{l.zhu20171,
author = {L. Zhu and B. Grabowski and J. Neugebauer},
title = {Efficient approach to compute melting properties fully from ab initio with application to Cu},
journal = {Physical Review B},
volume = {96},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {224202},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.96.224202}
}
@article{g.d{\'i}azleines20171,
author = {G. Díaz Leines and R. Drautz and J. Rogal},
title = {Atomistic insight into the nonclassical nucleation mechanism during solidification in Ni},
journal = {The Journal of Chemical Physics},
volume = {146},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {154702},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4980082}
}
@article{n.vajragupta20171,
author = {N. Vajragupta and S. Ahmed and M. Boeff and A. Ma and A. Hartmaier},
title = {Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity},
journal = {Physical Mesomechanics},
volume = {20},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {100108},
OPTnote = {},
OPTkey = {},
DOI = {10.1134/S1029959917030109}
}
@article{p.b.straumal20171,
author = {P. B. Straumal and M. Wegner and D. V. Shangina and O. A. Kogtenkova and A. Kilmametov and S. V. Divinski and S. V. Dobatkin and G. Wilde},
title = {Diffusion of 63Ni in the severely deformed ultrafine grained Cubase alloys},
journal = {Scripta Materialia},
volume = {127},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {141145},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2016.07.008}
}
@article{d.naujoks20171,
author = {D. Naujoks and Y. M. Eggeler and P. Hallensleben and J. Frenzel and S. G. Fries and M. Palumbo and J. Koßmann and T. Hammerschmidt and J. Pfetzing-Micklich and G. Eggeler and E. Spiecker and R. Drautz and A. Ludwig},
title = {Identification of a ternary μphase in the CoTiW system – An advanced correlative thinfilm and bulk combinatorial materials investigation},
journal = {Acta Materialia},
volume = {138},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {100110},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2017.07.037}
}
@article{t.a.timmerscheidt20171,
author = {T. A. Timmerscheidt and P. Dey and D. Bogdanovski and J. von Appen and T. Hickel and J. Neugebauer and R. Dronskowski},
title = {The role of κcarbides as hydrogen traps in highMn steels},
journal = {Metals},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2017},
OPTpages = {264},
OPTnote = {},
OPTkey = {},
DOI = {10.3390/met7070264}
}
@inproceedings{u.krupp20171,
author = {U. Krupp and A. Giertler and K. Koschella},
title = {The significance of microstructure inhomogeneities during VHCF of tempered martensitic steel},
OPTbooktitle = {Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2017},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.sivanesapillai20161,
author = {R. Sivanesapillai and N. Falkner and A. Hartmaier and H. Steeb},
title = {A CSFSPH method for simulating drainage and imbibition at porescale resolution while tracking interfacial areas},
journal = {Advances in Water Resources},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {212234},
OPTnote = {},
OPTkey = {multiphase flow in porous media; smoothed particle hydrodynamics; pore scale simulations; interfacial area evolution; drainage and imbibition},
DOI = {10.1016/j.advwatres.2015.08.012}
}
@article{r.stern20161,
author = {R. Stern and G. Madsen},
title = {Ab initio investigation of the anomalous phonon softening in FeSi},
journal = {Physical Review B},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {144304},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.94.144304}
}
@article{g.d{\'i}azleines20161,
author = {G. Díaz Leines and J. Rogal},
title = {Comparison of minimumaction and steepestdescent paths in gradient systems},
journal = {Physical Review E},
volume = {93},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {022307},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.93.022307}
}
@PhDThesis{s.gao20161,
OPTauthor = {S. Gao},
title = {3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys},
OPTmonth = {01},
year = {2016},
school = {ICAMS, RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{m.u.bilal20161,
author = {M. U. Bilal},
title = {Growth kinetics and coherency loss from \theta´ to \theta in AlCu alloy: A phasefield study},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.l.boyce20161,
author = {B. L. Boyce and S. L. B. Kramer and T. R. Bosiljevac and E. Corona and J. A. Moore and K. Elkhodary and C. H. M. Simha and B. W. Williams and A. R. Cerrone and A. Nonn and J. D. Hochhalter and G. F. Bomarito and J. E. Warner and B. J. Carter and D. H. Warner and A. R. Ingraffea and T. Zhang and X. Fang and J. Lua and V. Chiaruttini and M. Mazière and S. Feld-Payet and V. A. Yastrebov and J. Besson and J.-L. Chaboche and J. Lian and Y. Di and B. Wu and D. Novokshanov and N. Vajragupta and P. Kucharczyk and V. Brinnel and B. Döbereiner and S. Münstermann and M. K. Neilsen and K. Dion and K. N. Karlson and J. W. Foulk III and A. A. Brown and M. G. Veilleux and J. L. Bignell and S. E. Sanborn and C. A. Jones and P. D. Mattie and K. Pack and T. Wierzbicki and S.-W. Chi and S.-P. Lin and A. Mahdavi and J. Predan and J. Zadravec and A. J. Gross and K. Ravi-Chandar and L. Xue},
title = {The second Sandia Fracture Challenge: Predictions of ductile failure under quasistatic and moderaterate dynamic loading},
journal = {International Journal of Fracture},
volume = {198},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {5100},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1070401600897}
}
@inproceedings{e.borukhovich20161,
author = {E. Borukhovich and M. Boeff and A. Monas and M. Tegeler and S. J. Kim and C. S. Oh and I. Steinbach},
title = {Fullfield simulation of solidification and forming of polycrystals},
OPTbooktitle = {MATEC Web of Conferences},
OPTvolume = {80},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2016},
OPTpages = {02014},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1051/matecconf/20168002014}
}
@PhDThesis{m.boeff20161,
OPTauthor = {M. Boeff},
title = {Micromechanical modelling of fatigue crack initiation and growth},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{o.shchyglo20161,
author = {O. Shchyglo and T. Hammerschmidt and M. Čák and R. Drautz and I. Steinbach},
title = {Atomistically informed extended Gibbs energy description for phasefield simulation of tempering of martensitic steel},
journal = {Materials},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {669},
OPTnote = {},
OPTkey = {steels; CALPHAD; density functional theory},
DOI = {10.3390/ma9080669}
}
@article{r.stern20161,
author = {R. Stern and B. Dongre and G. Madsen},
title = {Extrinsic doping of the halfHeusler compounds},
journal = {Nanotechnology},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {334002},
OPTnote = {},
OPTkey = {},
DOI = {doi:10.1088/09574484/27/33/334002}
}
@MasterThesis{e.turchenko20161,
author = {E. Turchenko},
title = {Automated data proceeding and its application to creep experiments},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.lopezgalilea20161,
author = {I. Lopez-Galilea and J. Koßmann and A. Kostka and R. Drautz and L. Mujica Roncery and T. Hammerschmidt and S. Huth and W. Theisen},
title = {The thermal stability of topologically closepacked phases in the singlecrystal Nibase superalloy ERBO/1},
journal = {Journal of Materials Science},
volume = {51},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {26532664},
OPTnote = {},
OPTkey = {TCP phases; structure maps},
DOI = {10.1007/s1085301595797}
}
@article{m.wambach20161,
author = {M. Wambach and R. Stern and S. Bhattacharya and Pawel Ziolkowski and Eckhard Müller and G. Madsen and A. Ludwig},
title = {Unraveling selfdoping effects in thermoelectric TiNiSn halfHeusler compounds by combined theory and highthroughput experiments},
journal = {Advanced Electronic Materials},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {1500208},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/aelm.201500208}
}
@PhDThesis{p.s.engels20161,
OPTauthor = {P. S. Engels},
title = {A multiphasefield simulation approach incorprating finite, elastoplastic deformations},
OPTmonth = {01},
year = {2016},
school = {ICAMS, RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{v.bhogireddy20161,
OPTauthor = {V. Bhogireddy},
title = {Liquid metal induced grain boundary embrittlement: A multiscale study},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{g.sutmann20161,
author = {G. Sutmann},
title = {Green’s function enriched Poisson solver for electrostatics in manyparticle systems},
OPTbooktitle = {Proceedings of the International Conference on Numerical Analysis and Applied Mathematics},
OPTvolume = {1738},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2016},
OPTpages = {480092},
OPTpublisher = {AIP Publishing LLC, New York},
OPTnote = {},
OPTkey = {Operator theory, Partial differential equations, Finite difference methods, Electrostatics},
DOI = {10.1063/1.4952328}
}
@article{y.di20161,
author = {Y. Di and J. Lian and B. Wu and N. Vajragupta and D. Novokshanov and V. Brinnel and B. Döbereiner and M. Könemann and S. Münstermann},
title = {The second blind Sandia Fracture Challenge: Improved MBW model predictions for different strain rates},
journal = {International Journal of Fracture},
volume = {198},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {149165},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1070401600977}
}
@article{a.ma20161,
author = {A. Ma and A. Hartmaier},
title = {A crystal plasticity smoothparticle hydrodynamics approach and its application to equalchannel angular pressing simulation},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {085011},
OPTnote = {},
OPTkey = {},
DOI = {doi:10.1088/09650393/24/8/085011}
}
@PhDThesis{m.kulosa20161,
OPTauthor = {M. Kulosa},
title = {Modellierung der elastischen und thermischen Eigenschaften sowie des Sch\"adigungsverhaltens por\"oser partikelbasierter Keramiken},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{s.surendralal20161,
author = {S. Surendralal},
title = {Automated calculations for charged point defects in magnesium oxide and iron oxides},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.r.hassani20161,
author = {M. R. Hassani and P. S. Engels and D. Raabe and F. Varnik},
title = {Localized plastic deformation in a model metallic glass: A survey of free volume and local force distributions},
journal = {Journal of Statistical Mechanics: Theory and Experiment},
volume = {2016},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {084006},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/17425468/2016/08/084006}
}
@article{c.teijeirobarjas20161,
author = {C. Teijeiro Barjas and T. Hammerschmidt and B. Seiser and R. Drautz and G. Sutmann},
title = {Complexity analysis of simulations with analytic bondorder potentials},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {025008},
OPTnote = {},
OPTkey = {bond order potentials},
DOI = {10.1088/09650393/24/2/025008}
}
@MasterThesis{m.dakshinamurthy20161,
author = {M. Dakshinamurthy},
title = {Micromechanical modeling of the effect of transformation induced plasticity on crack propagation in multiphase steels},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{r.sivanesapillai20161,
OPTauthor = {R. Sivanesapillai},
title = {Porescale study of nonDarcian fluid flow in porous media using smoothedparticle hydrodynamics},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inbook{r.halver20161,
ALTauthor = {R. Halver and G. Sutmann},
title = {Multithreaded construction of neighbour lists for particle systems in OpenMP},
OPTvolume = {9574},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2016},
OPTpages = {153165},
publisher = {Springer Int. Publ. Switzerland, Cham},
OPTnote = {},
OPTkey = {Race Condition, Neighbour List, Single Thread, Execution Time},
DOI = {10.1007/9783319321523_15}
}
@inproceedings{t.hammerschmidt20161,
author = {T. Hammerschmidt and J. Koßmann and C. Zenk and S. Neumeier and M. Göken and I. Lopez-Galilea and L. Mujica and S. Huth and A. Kostka and W. Theisen and R. Drautz},
title = {The role of local chemical composition for TCP phase precipitation in Nibase and Cobase superalloys},
OPTbooktitle = {Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2016},
OPTpages = {8996},
OPTpublisher = {TMS (The Minerals, Metals and Materials Society)},
OPTnote = {},
OPTkey = {superalloys; TCP phases; structure maps},
DOI = {10.1002/9781119075646.ch10}
}
@article{m.kanani20161,
author = {M. Kanani and A. Hartmaier and R. Janisch},
title = {Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys},
journal = {Acta Materialia},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {208218},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.11.047}
}
@MasterThesis{v.begum20161,
author = {V. Begum},
title = {Parallelization of Wolff singlecluster algorithm in 2D Ising model with MPI},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{a.p.a.subramanyam20161,
author = {A. P. A. Subramanyam},
title = {A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in \alpha iron},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{e.turchenko20161,
author = {E. Turchenko},
title = {Automated data proceeding and its application to creep experiments},
OPTmonth = {01},
year = {2016},
school = {RuhrUniverstit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inbook{p.schaffnit20161,
ALTauthor = {P. Schaffnit and C. Stallybrass and H. J. Schaar and I. Steinbach and J. Schröder},
title = {Phase field modeling of the phase transformation in the coarsegrained heataffected zone of large diameter linepipes},
OPTvolume = {11},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2016},
OPTpages = {123134},
publisher = {Verlag der Technischen Universit\"at Graz, Graz},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.bhattacharya20161,
author = {S. Bhattacharya and G. Madsen},
title = {A novel ptype halfHeusler from highthroughput transport and defect calculations},
journal = {Journal of Materials Chemistry C},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {1126111268},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C6TC04259G}
}
@article{h.u.hassan20161,
author = {H. u. Hassan and F. Maqbool and A. Güner and A. Hartmaier and N. Ben Khalifa and E. Tekkaya},
title = {Springback prediction and reduction in deep drawing under influence of unloading modulus degradation},
journal = {International Journal of Material Forming},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {619–633},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1228901512485}
}
@MasterThesis{f.kazemi20161,
author = {F. Kazemi},
title = {Effect of boron additions during dendritic solidification on the microstructure and mechanical properties},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{x.pang20161,
author = {X. Pang and R. Janisch and A. Hartmaier},
title = {Interplanar potential for tensionshear coupling at grain boundaries derived from ab initio calculations},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {015007},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/24/1/015007}
}
@article{v.paidar20161,
author = {V. Paidar and M. Čák},
title = {Three types of dislocation core structure in B2 alloys},
journal = {Intermetallics},
volume = {73},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {2125},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.intermet.2016.02.007}
}
@MasterThesis{s.papenkort20161,
author = {S. Papenkort},
title = {Simulation von Erm\"udungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions},
OPTmonth = {01},
year = {2016},
school = {ICAMS, RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{t.lyu20161,
author = {T. Lyu},
title = {Microstructure and micromechanical modelling of AICu dissimilar material connections},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.vaidya20161,
author = {M. Vaidya and S. Trubel and B. S. Murty and G. Wilde and S. V. Divinski},
title = {Ni tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys},
journal = {Journal of Alloys and Compounds},
volume = {688},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {9941001},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jallcom.2016.07.239}
}
@article{s.bhattacharya20161,
author = {S. Bhattacharya and R. Chmielowski and G. Dennler and G. Madsen},
title = {Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations},
journal = {Journal of Materials Chemistry A},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {1108611093},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C6TA04104C}
}
@article{c.zenk20161,
author = {C. Zenk and S. Neumeier and N. M. Engl and S. G. Fries and O. Dolotko and M. Weiser and S. Virtanen and M. Göken},
title = {Intermediate Co/Nibase model superalloys — Thermophysical properties, creep and oxidation},
journal = {Scripta Materialia},
volume = {112},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {8386},
OPTnote = {},
OPTkey = {cobalt; nickel; superalloy, creep; neutron diffraction},
DOI = {10.1016/j.scriptamat.2015.09.018}
}
@article{e.borukhovich20161,
author = {E. Borukhovich and G. Du and M. Stratmann and M. Boeff and O. Shchyglo and A. Hartmaier and I. Steinbach},
title = {Microstructure design of tempered martensite by atomistically informed fullfield simulation: From quenching to fracture},
journal = {Materials},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {673},
OPTnote = {},
OPTkey = {phasefield; martensite; quenching; fracture; finite strain},
DOI = {10.3390/ma9080673}
}
@article{t.chakraborty20161,
author = {T. Chakraborty and J. Rogal and R. Drautz},
title = {Unraveling the composition dependence of the martensitic transformation temperature: A firstprinciples study of TiTa alloys},
journal = {Physical Review B},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {224104},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.94.224104}
}
@article{y.lin20161,
author = {Y. Lin and M. Mrovec and V. Vitek},
title = {Importance of inclusion of the effect of s electrons into bondorder potentials for transition bcc metals with dband mediated bonding},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {085001},
OPTnote = {},
OPTkey = {screening; deformation; lattice defects; phonons; dislocations},
DOI = {10.1088/09650393/24/8/085001}
}
@article{c.schwarze20161,
author = {C. Schwarze and R. Darvishi Kamachali and I. Steinbach},
title = {Phasefield study of Zener drag and pinning of cylindrical particles in polycrystalline materials},
journal = {Acta Materialia},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {5965},
OPTnote = {},
OPTkey = {Phasefield model; grain growth; Zener drag and pinning; Young's law},
DOI = {10.1016/j.actamat.2015.10.045}
}
@article{b.reinholz20161,
author = {B. Reinholz and S. Brinckmann and A. Hartmaier and B. Muntifering and W. Knowlton and P. Müllner},
title = {Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys},
journal = {Acta Materialia},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {197206},
OPTnote = {},
OPTkey = {magnetic shapememory alloys; Ni$_2$MnGa; twin boundary motion; discrete disclination dynamics; microstructural modeling},
DOI = {10.1016/j.actamat.2016.02.007}
}
@MasterThesis{c.steger20161,
author = {C. Steger},
title = {Optimierung des Lagenaufbaus f\"ur ein Monocoque in Sandwichbauweise},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.leuthold20161,
author = {J. Leuthold and G. Reglitz and M. Wegner and G. Wilde and S. V. Divinski},
title = {Local texturemicrostructure correlation due to deformation localization in ECAPprocessed nickel},
journal = {Materials Science and Engineering A},
volume = {669},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {196204},
OPTnote = {},
OPTkey = {Nickel; severe plastic deformation; ECAP; EBSD; texture; pattern formation},
DOI = {10.1016/j.msea.2016.05.038}
}
@article{r.chmielowski20161,
author = {R. Chmielowski and S. Bhattacharya and W. Xie and D. Péré and S. Jacob and R. Stern and K. Moriya and A. Weidenkaff and G. Madsen and G. Dennler},
title = {High thermoelectric performance of tellurium doped paracostibite},
journal = {Journal of Materials Chemistry C},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {30943100},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C6TC00410E}
}
@article{i.s.golovin20161,
author = {I. S. Golovin and V. V. Palacheva and A. I. Bazlov and J. Cifre and N. Nollmann and S. V. Divinski and G. Wilde},
title = {Diffusionless nature of D0$_3$ → L1$_2$ transition in Fe$_3$Ga alloys},
journal = {Journal of Alloys and Compounds},
volume = {656},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {897902},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jallcom.2015.10.041}
}
@article{b.sundman20161,
author = {B. Sundman and U. R. Kattner and C. Sigli and M. Stratmann and R. Le Tellier and M. Palumbo and S. G. Fries},
title = {The OpenCalphad thermodynamic software interface},
journal = {Computational Materials Science},
volume = {125},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {188196},
OPTnote = {},
OPTkey = {Computational Thermodynamics; CALPHAD; Phase transformations; Simulations; Parallel computing; Free software},
DOI = {10.1016/j.commatsci.2016.08.045}
}
@PhDThesis{j.wang20161,
OPTauthor = {J. Wang},
title = {Structural transformations in FeC alloys: Atomistic  modeling of grain boundaries and segregation in \alpha iron},
OPTmonth = {21},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{p.a.t.olsson20161,
author = {P.A.T. Olsson and M. Mrovec and M. Kroon},
title = {First principles characterisation of brittle transgranular fracture of titanium hydrides},
journal = {Acta Materialia},
volume = {118},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {362373},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2016.07.037}
}
@article{t.hammerschmidt20161,
author = {T. Hammerschmidt and A. N. C. Ladines and J. Koßmann and R. Drautz},
title = {Crystalstructure analysis with moments of the densityofstates: Application to intermetallic topologically closepacked phases},
journal = {Crystals},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {18},
OPTnote = {},
OPTkey = {TCP phases; bond order potentials},
DOI = {10.3390/cryst6020018}
}
@article{x.zhang20161,
author = {X. Zhang and T. Hickel and J. Rogal and J. Neugebauer},
title = {Interplay between interstitial displacement and displacive lattice transformations},
journal = {Physical Review B},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {104109},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.94.104109}
}
@article{c.teijeirobarjas20161,
author = {C. Teijeiro Barjas and T. Hammerschmidt and R. Drautz and G. Sutmann},
title = {Efficient parallelization of analytic bondorder potentials for largescale atomistic simulations},
journal = {Computer Physics Communications},
volume = {204},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {6473},
OPTnote = {},
OPTkey = {bondorder potentials, largescale simulations, parallelization, MPI},
DOI = {10.1016/j.cpc.2016.03.008}
}
@article{i.binkowski20161,
author = {I. Binkowski and J. Horbach and S. V. Divinski and G. Wilde},
title = {Shear band relaxation in a deformed bulk metallic glass},
journal = {Acta Materialia},
volume = {109},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {330340},
OPTnote = {},
OPTkey = {Bulk metallic glass; Shear transformation zone; Shear band; Diffusion; MD simulation},
DOI = {10.1016/j.actamat.2016.02.061}
}
@article{i.roslyakova20161,
author = {I. Roslyakova and B. Sundman and H. Dette and L. Zhang and I. Steinbach},
title = {Modeling of Gibbs energies of pure elements down to 0 K using segmented regression},
journal = {CALPHAD Journal},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {165180},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.calphad.2016.09.001}
}
@article{n.nollmann20161,
author = {N. Nollmann and I. Binkowski and V. Schmidt and H. Rösner and G. Wilde},
title = {Impact of microalloying on the plasticity of Pdbased bulk metallic glasses},
journal = {Scripta Materialia},
volume = {111},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {119122},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2015.08.030}
}
@article{r.scholz20161,
author = {R. Scholz and R.-M. Mittendorf and J. K. Engels and A. Hartmaier and B. Künne and F. Walther},
title = {Directiondependent mechanical characterization of cellulosebased composite vulcanized fiber},
journal = {Materials Testing},
volume = {58},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {813817},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/120.110929}
}
@PhDThesis{a.k.vatti20161,
OPTauthor = {A. K. Vatti},
title = {An ab initio study of muscovite mica and formation energy of ions in liquid water},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.neumeier20161,
author = {S. Neumeier and H. U. Rehman and J. Neuner and C. Zenk and S. Michel and S. Schuwalow and J. Rogal and R. Drautz and M. Göken},
title = {Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo},
journal = {Acta Materialia},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {304312},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2016.01.028}
}
@article{a.a.h.breidi20161,
author = {A. A. H. Breidi and S. G. Fries and A. V. Ruban},
title = {Ideal compressive strength of fcc Co, Ni, and Nirich alloys along the ⟨001⟩ direction: A firstprinciples study},
journal = {Physical Review B},
volume = {93},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {144106},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.93.144106}
}
@article{s.sampath20161,
author = {S. Sampath and R. Rementeria and X. Huang and J. D. Poplawsky and C. Garcia-Mateo and F. G. Caballero and R. Janisch},
title = {The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite},
journal = {Journal of Alloys and Compounds},
volume = {673},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {289294},
OPTnote = {},
OPTkey = {Metals and alloys, Atomic scale structure, Microstructure, Computer simulations, Atom probe tomography},
DOI = {10.1016/j.jallcom.2016.02.151}
}
@article{j.wang20161,
author = {J. Wang and R. Janisch and G. Madsen and R. Drautz},
title = {Firstprinciples study of carbon segregation in bcc iron symmetrical tilt grain boundaries},
journal = {Acta Materialia},
volume = {115},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {259268},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2016.04.058}
}
@article{y.buranova20161,
author = {Y. Buranova and H. Rösner and S. V. Divinski and R. Imlau and G. Wilde},
title = {Quantitative measurements of grain boundary excess volume from HAADFSTEM micrographs},
journal = {Acta Materialia},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {367373},
OPTnote = {},
OPTkey = {Grain boundaries (GBs); Excess volume; Transmission electron microscopy (TEM); High angle annular dark field (HAADF); Electron energy loss spectroscopy (EELS)},
DOI = {10.1016/j.actamat.2016.01.033}
}
@PhDThesis{s.schreiber20161,
OPTauthor = {S. Schreiber},
title = {Simulation of plastic deformation in \alphaFeC with analytic bondorder potentials},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{h.r.hajiyani20161,
OPTauthor = {H. R. Hajiyani},
title = {Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{c.zenk20161,
author = {C. Zenk and S. Neumeier and M. Kolb and N. Volz and S. G. Fries and O. Dolotko and I. Povstugar and D. Raabe and M. Göken},
title = {The role of the base element in \gammastrengthened cobalt/nickelbase superalloys},
OPTbooktitle = {Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2016},
OPTpages = {971980},
OPTpublisher = {TMS (The Minerals, Metals & Materials Society)},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{h.heyn20161,
author = {H. Heyn},
title = {Molecular Dynamics Simulation of nanoindentation of cc and bcc systems: Influence of hydrogen on vacancies},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{u.krupp20161,
author = {U. Krupp and A. Giertler and M. Söker and T. Waurischk and B. Dönges and H. Christ},
title = {The influence of microstructure heterogeneities on the very high cycle fatigue behavior of duplex stainless steel},
journal = {Solid State Phenomena},
volume = {258},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {255258},
OPTnote = {},
OPTkey = {},
DOI = {10.4028/www.scientific.net/SSP.258.255}
}
@article{j.duncan20161,
author = {J. Duncan and A. N. Harjunmaa and R. Terrell and R. Drautz and G. Henkelman and J. Rogal},
title = {Collective atomic displacements during complex phase boundary migration in solidsolid phase transformations},
journal = {Physical Review Letters},
volume = {116},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {035701},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.116.035701}
}
@article{k.cheng20161,
author = {K. Cheng and L. Zhang and C. Schwarze and I. Steinbach and Y. Du},
title = {Phasefield simulation of liquid phase migration in the WC–Co system during liquid phase sintering},
journal = {International Journal of Materials Research},
volume = {107},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {309314},
OPTnote = {},
OPTkey = {Liquid phase migration, Cemented carbide, Phasefield simulation, Liquid phase sintering, Solutionprecipitation},
DOI = {10.3139/146.111353}
}
@article{n.alemayehu20161,
author = {N. Alemayehu and I. Steinbach},
title = {Phase field modeling of intercalation kinetics: A finite interface dissipation approach},
journal = {MRS Communications},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {270282},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/mrc.2016.31}
}
@article{d.sopu20161,
author = {D. Sopu and J. Rogal and R. Drautz},
title = {Thermodynamic and kinetic solidliquid interface properties from transition path sampling},
journal = {The Journal of Chemical Physics},
volume = {145},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {244703},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4972583}
}
@MasterThesis{p.l.veluvali20161,
author = {P. L. Veluvali},
title = {Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{v.kulitskiy20161,
author = {V. Kulitskiy and S. Malopheyev and Y. Buranova and S. V. Divinski and G. Wilde and R. Kaibyshev},
title = {Ultrafinegrained structure produced by FSW and ECAP in AlMgScZr alloy: Comparison},
OPTbooktitle = {Materials Science Forum},
OPTvolume = {838},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2016},
OPTpages = {379384},
OPTpublisher = {},
OPTnote = {},
OPTkey = {Aluminium alloy; equal channel angular pressing; friction stir welding; ultrafine grained microstructure},
DOI = {10.4028/www.scientific.net/MSF.838839.379}
}
@MasterThesis{s.abbas20161,
author = {S. Abbas},
title = {Size effect in mechanical properties of multilayered material by accumulative roll bonding},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{d.distefano20161,
author = {D. Di Stefano and R. Nazarov and T. Hickel and J. Neugebauer and M. Mrovec and C. Elsässer},
title = {Firstprinciples investigation of hydrogen interaction with TiC precipitates in \alphaFe},
journal = {Physical Review B},
volume = {93},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {184108},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.93.184108}
}
@PhDThesis{g.du20161,
OPTauthor = {G. Du},
title = {Phasefield simulation of lath martensite in lowcarbon steel},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.a.h.breidi20161,
author = {A. A. H. Breidi and S. G. Fries and M. Palumbo and A. V. Ruban},
title = {Firstprinciples modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys},
journal = {Computational Materials Science},
volume = {117},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {4553},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2016.01.020}
}
@article{a.bialon20161,
author = {A. Bialon and T. Hammerschmidt and R. Drautz},
title = {Threeparameter crystalstructure prediction for spd‐valent compounds},
journal = {Chemistry of Materials},
volume = {28},
OPTnumber = {},
OPTmonth = {01},
year = {2016},
OPTpages = {25502556},
OPTnote = {},
OPTkey = {structure maps},
DOI = {10.1021/acs.chemmater.5b04299}
}
@MasterThesis{a.asaadi20161,
author = {A. Asaadi},
title = {Molecular dynamics simulations of nanoindentation in lamellar \gamma\gamma' microstructures of TiAl},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{p.camargosmacieira20161,
author = {P. Camargos Macieira},
title = {Simulation of the microstructure evolution during hot rolling of VDM® alloy 718},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{r.hameed20161,
OPTauthor = {R. Hameed},
title = {Micromechanical modeling of strength of tempered martensitic steels based on crystal plasticity},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {finite element method; crystal; martensite; microstructure},
DOI = {}
}
@PhDThesis{a.monas20161,
OPTauthor = {A. Monas},
title = {Phasefield simulation of morphology evolution during eutectic solidification},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{j.hiebeler20161,
author = {J. Hiebeler and K. Khlopkov and O. Shchyglo and T. Pretorius and I. Steinbach},
title = {Modelling of flow behaviour and dynamic recrystallization during hot deformation of MSW 1200 using the phase field framework},
OPTbooktitle = {MATEC Web of Conferences},
OPTvolume = {80},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2016},
OPTpages = {01003},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1051/matecconf/20168001003}
}
@MasterThesis{m.f.schr\"oder20161,
author = {M. F. Schröder},
title = {Lattice dynamics in hybridperovskites},
OPTmonth = {01},
year = {2016},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.frenzel20151,
author = {J. Frenzel and A. Wieczorek and I. Opahle and B. Maaß and R. Drautz and G. Eggeler},
title = {On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Tibased shape memory alloys},
journal = {Acta Materialia},
volume = {90},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {213231},
OPTnote = {},
OPTkey = {NiTi shape memory alloys; latent heats; widths of thermal hysteresis; martensite start temperature; alloy composition},
DOI = {10.1016/j.actamat.2015.02.029}
}
@article{m.boeff20151,
author = {M. Boeff and F. Gutknecht and P. S. Engels and A. Ma and A. Hartmaier},
title = {Formulation of nonlocal damage models based on spectral methods for application to complex microstructures},
journal = {Engineering Fracture Mechanics},
volume = {147},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {373387},
OPTnote = {},
OPTkey = {nonlocal damage modelling; plasticity; spectral solver; RVE},
DOI = {10.1016/j.engfracmech.2015.06.030}
}
@article{a.glensk20151,
author = {A. Glensk and B. Grabowski and T. Hickel and J. Neugebauer},
title = {Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation},
journal = {Physical Review Letters},
volume = {114},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {195901},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.114.195901}
}
@MasterThesis{h.shabbir20151,
author = {H. Shabbir},
title = {Multi scale simulations: Interaction between \gamma' precipitate and interfacial dislocation in nickel base superalloys},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{l.poggenpohl20151,
author = {L. Poggenpohl},
title = {Entwicklung eines mechanischen Ersatzmodells zur Beschreibung gesinterter Keramiken},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.koßmann20151,
author = {J. Koßmann and C. H. Zenk and I. Lopez-Galilea and S. Neumeier and A. Kostka and S. Huth and W. Theisen and M. Göken and R. Drautz and T. Hammerschmidt},
title = {Microsegregation and precipitates of an ascast Cobased superalloy  microstructural characterization and phase stability modelling},
journal = {Journal of Materials Science},
volume = {50},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {63296338},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1085301591778}
}
@article{s.v.divinski20151,
author = {S. V. Divinski},
title = {Grain boundary diffusion in severe plastically deformed metals: State of the art and unresolved issues},
journal = {Diffusion Foundations},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {5773},
OPTnote = {},
OPTkey = {},
DOI = {10.4028/www.scientific.net/DF.5.57}
}
@article{j.v.g\"orler20151,
author = {J. V. Görler and S. Brinckmann and O. Shchyglo and I. Steinbach},
title = {Gammachannel stabilization mechanism in Nibase superalloys},
journal = {Philosophical Magazine Letters},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {519525},
OPTnote = {},
OPTkey = {},
DOI = {10.1080/09500839.2015.1109716}
}
@article{l.zhang20151,
author = {L. Zhang and M. Stratmann and Y. Du and B. Sundman and I. Steinbach},
title = {Incorporating the CALPHAD sublattice approach of ordering into the phasefield model with finite interface dissipation},
journal = {Acta Materialia},
volume = {88},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {156169},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2014.11.037}
}
@article{m.gross20151,
author = {M. Gross and T. Krüger and F. Varnik},
title = {Fluctuations and diffusion in sheared athermal suspensions of deformable particles},
journal = {Europhysics Letters},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {68006},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/108/68006}
}
@article{g.reglitz20151,
author = {G. Reglitz and B. Oberdorfer and N. Fleischmann and J. A. Kotzurek and S. V. Divinski and W. Sprengel and G. Wilde and R. Würschum},
title = {Combined volumetric, energetic and microstructural defect analysis of ECAPprocessed nickel},
journal = {Acta Materialia},
volume = {103},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {396406},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.10.004}
}
@MasterThesis{u.v.unije20151,
author = {U. V. Unije},
title = {Simulation of transport processes through asymmetric gas separation membrane},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{e.r.pinatel20151,
author = {E. R. Pinatel and M. Palumbo and F. Massimino and P. Rizzi and M. Baricco},
title = {Hydrogen sorption in the LaNi$_5x$Al$_x$H system (0 ≤ x ≤ 1)},
journal = {Intermetallics},
volume = {62},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {716},
OPTnote = {},
OPTkey = {hydrides; hydrogen storage; thermodynamic properties; abinitio calculation},
DOI = {10.1016/j.intermet.2015.03.002}
}
@article{a.katre20151,
author = {A. Katre and A. Togo and I. Tanaka and G. Madsen},
title = {First principles study of thermal conductivity crossover in nanostructured zincchalcogenides},
journal = {Journal of Applied Physics},
volume = {117},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {045102},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4906461}
}
@article{b.grabowski20151,
author = {B. Grabowski and A. Glensk and T. Hickel and J. Neugebauer},
title = {Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal manybody effects on the thermodynamics of Au},
journal = {Physical Review B},
volume = {91},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {201103},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.91.201103}
}
@MasterThesis{b.dongre20151,
author = {B. Dongre},
title = {The effect of a vacancy on the thermal conductivity of StillingerWeber silicon},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{p.vasconcelos20151,
author = {P. Vasconcelos and A. A. Gießmann and J. Dias-de-Oliveira and A. Andrade-Campos},
title = {Heat treatment analysis of multiphase steels through the use of a coupled phase field and finite element model methodology},
journal = {Computational Materials Science},
volume = {107},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {139150},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2015.05.005}
}
@article{y.p.mitrofanov20151,
author = {Y.P. Mitrofanov and M. Peterlechner and I. Binkowski and M. Y. Zadorozhnyy and I. S. Golovin and S. V. Divinski and G. Wilde},
title = {The impact of elastic and plastic strain on relaxation and crystallization of Pd–Ni–Pbased bulk metallic glasses},
journal = {Acta Materialia},
volume = {90},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {318329},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.03.001}
}
@article{s.gupta20151,
author = {S. Gupta and A. Ma and A. Hartmaier},
title = {Investigating the influence of crystal orientation on bending size effect of single crystal beams},
journal = {Computational Materials Science},
volume = {101},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {201210},
OPTnote = {},
OPTkey = {single crystal beam;  bending size effect; spring back size effect; orientation dependency; GND isotropic hardening; GND kinematic hardening},
DOI = {10.1016/j.commatsci.2014.12.038}
}
@article{d.novokshanov20151,
author = {D. Novokshanov and B. Döbereiner and M. Sharaf and S. Münstermann and J. Lian},
title = {A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm},
journal = {Engineering Fracture Mechanics},
volume = {148},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {281303},
OPTnote = {},
OPTkey = {MBW model; Strain rate and temperature dependent VUMAT; Application to Battelle drop weight tear test; UMAT for material parameter calibration},
DOI = {10.1016/j.engfracmech.2015.07.069}
}
@MasterThesis{a.wengert20151,
author = {A. Wengert},
title = {Initial stages of internal oxidation of iron base alloys in the temperature range of 600$^{circ}$C to 850$^{circ}$C},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{m.tegeler20151,
author = {M. Tegeler and A. Monas and G. Sutmann},
title = {Massively parallel multiphase field simulations},
OPTbooktitle = {Proceedings of the 4$^th$ International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2015},
OPTpages = {},
OPTpublisher = {CivilComp Press},
OPTnote = {},
OPTkey = {material science; phasefield; MgAl solidification; parallelization; load balancing},
DOI = {10.4203/ccp.107.5}
}
@article{r.chmielowski20151,
author = {R. Chmielowski and D. Pere and C. Bera and I. Opahle and W. Xie and S. Jacob and F. Capet and P. Roussel and A. Weidenkaff and G. Madsen},
title = {Theoretical and experimental investigations of the thermoelectric properties of Bi$_2$S$_3$},
journal = {Journal of Applied Physics},
volume = {117},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {125103},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4916528}
}
@article{a.monas20151,
author = {A. Monas and O. Shchyglo and S. J. Kim and C. Yim and D. Höche and I. Steinbach},
title = {Divorced eutectic solidification of MgAl alloys},
journal = {JOM},
volume = {67},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {18051811},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1183701514184}
}
@article{d.prokoshkina20151,
author = {D. Prokoshkina and L. Klinger and A. Moros and G. Wilde and E. Rabkin and S. V. Divinski},
title = {Persistence of ultrafast atomic diffusion paths in recrystallizing ultrafine grained Ni},
journal = {Scripta Materialia},
volume = {101},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {9194},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2015.01.027}
}
@MasterThesis{c.park20151,
author = {C. Park},
title = {DFTU calulations of delithiation at \Sum2 tilt grain boundary in Li[Co$_1/3$Ni$_1/3$Mn$_1/3$]O$_2$ cathode material for Lithiumion battery},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.gehrmann20151,
author = {J. Gehrmann and D. G. Pettifor and A. Kolmogorov and M. Reese and M. Mrovec and C. Elsässer and R. Drautz},
title = {Reduced tightbinding models for elemental Si and N, and ordered binary SiN systems},
journal = {Physical Review B},
volume = {91},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {054109},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.91.054109}
}
@article{b.wu20151,
author = {B. Wu and Y. Yan and S. Münstermann},
title = {Modelling of chip breakage in machining process with damage mechanics model},
journal = {Applied Mechanics and Materials},
volume = {784},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {411418},
OPTnote = {},
OPTkey = {Chip Breakage, Damage Mechanics Model; Finite Element Method; State of Stress; Strain Rate Effect; Temperature Effect},
DOI = {10.4028/www.scientific.net/AMM.784.411}
}
@MasterThesis{a.lange20151,
author = {A. Lange},
title = {TiTa based hightemperature shape memory alloy thin films},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.darvishikamachali20151,
author = {R. Darvishi Kamachali and A. Abbondandolo and K. F. Sieburg and I. Steinbach},
title = {Geometrical grounds of mean field solutions for normal grain growth},
journal = {Acta Materialia},
volume = {90},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {252258},
OPTnote = {},
OPTkey = {grain growth; grain size distribution; selfsimilar regime; mean field theory; phasefield simulation},
DOI = {10.1016/j.actamat.2015.02.025}
}
@article{s.bhattacharya20151,
author = {S. Bhattacharya and G. Madsen},
title = {Highthroughput exploration of alloying as design strategy for thermoelectrics},
journal = {Physical Review B},
volume = {92},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {085205},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.92.085205}
}
@PhDThesis{m.kanani20151,
OPTauthor = {M. Kanani},
title = {Correlation of deformation mechanisms and atomistic structure of interfaces in lamellar TiAl alloys},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.n.c.ladines20151,
author = {A. N. C. Ladines and T. Hammerschmidt and R. Drautz},
title = {Structural stability of Febased topologically closepacked phases},
journal = {Intermetallics},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {5967},
OPTnote = {},
OPTkey = {TCP phases; density functional theory},
DOI = {10.1016/j.intermet.2014.12.009}
}
@article{e.borukhovich20151,
author = {E. Borukhovich and P. S. Engels and J. Mosler and O. Shchyglo and I. Steinbach},
title = {Large deformation framework for phasefield simulations at the mesoscale},
journal = {Computational Materials Science},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {367373},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2015.06.021}
}
@article{m.shepelenko20151,
author = {M. Shepelenko and L. Klinger and E. Rabkin and A. Berner and D. Prokoshkina and G. Reglitz and J. Fiebig and G. Wilde and S. V. Divinski},
title = {Recovery, recrystallization and diffusion in coldrolled Ni},
journal = {International Journal of Materials Research},
volume = {106},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {554564},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/146.111217}
}
@article{m.ford20151,
author = {M. Ford and D. G. Pettifor and R. Drautz},
title = {Noncollinear magnetism with analytic bondorder potentials},
journal = {Journal of Physics: Condensed Matter},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {086002},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/27/8/086002}
}
@article{o.g\"uvenc20151,
author = {O. Güvenc and F. Roters and T. Hickel and M. Bambach},
title = {ICME for crashworthiness of TWIP steels: From ab initio to the crash performance},
journal = {JOM},
volume = {67},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {120128},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1183701411928}
}
@MasterThesis{l.sharma20151,
author = {L. Sharma},
title = {Implementation and comparison of different damage criteria in the framework of crystal plasticity},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.chakraborty20151,
author = {T. Chakraborty and A. Hens and S. Kulashrestha and N. C. Murmu and P. Banerjee},
title = {Calculation of diffusion coefficient of long chain molecules using molecular dynamics},
journal = {Physica E},
volume = {69},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {371377},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.physe.2015.01.008}
}
@PhDThesis{a.katre20151,
OPTauthor = {A. Katre},
title = {Modelling thermal transport in nanostructured materials},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{p.schwittek20151,
OPTauthor = {P. Schwittek},
title = {Micromechanical and continuum modeling of hydrogen assisted steel degradation},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.steinbach20151,
author = {I. Steinbach and F. Varnik},
title = {Modeling the flow in diffuse interface methods of solidification},
journal = {Physical Review E},
volume = {92},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {023303},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.92.023303}
}
@article{n.winkler20151,
author = {N. Winkler and M. Peterlechner and G. Wilde},
title = {Controlling crystallization, phase transformation and magnetic properties of amorphous FeNiP by annealing in nanoconfinement},
journal = {Journal of Materials Chemistry C},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {75437551},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C5TC01002K}
}
@article{k.bhogireddy20151,
author = {K. Bhogireddy and C. Hüter and J. Neugebauer and O. Shchyglo and I. Steinbach and R. Spatschek},
title = {From wetting to melting along grain boundaries using phase field and sharp interface methods},
journal = {Computational Materials Science},
volume = {108},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {293300},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2015.02.040}
}
@article{d.c.ma20151,
author = {D. C. Ma and B. Grabowski and F. Körmann and J. Neugebauer and D. Raabe},
title = {Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one},
journal = {Acta Materialia},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {9097},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.08.050}
}
@MasterThesis{n.rivas20151,
author = {N. Rivas},
title = {Sulfidation resistance of NiCr alloys exposed to simulated coal power plant atmospheres},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{w.kochański20151,
author = {W. Kochański and M. Boeff and Z. Hashemiyan and W. J. Staszewski and P. K. Verma},
title = {Modelling and numerical simulations of inair reverberation images for fault detection in medical ultrasonic transducers: A feasibility study},
journal = {Journal of Sensors},
volume = {2015},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {796439},
OPTnote = {},
OPTkey = {},
DOI = {10.1155/2015/796439}
}
@article{p.wollgramm20151,
author = {P. Wollgramm and H. Buck and K. Neuking and A. B. Parsa and S. Schuwalow and J. Rogal and R. Drautz and G. Eggeler},
title = {On the role of Re in the stress and temperature dependence of creep of Nibase single crystal superalloys},
journal = {Materials Science and Engineering A},
volume = {628},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {382395},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.msea.2015.01.010}
}
@article{a.monas20151,
author = {A. Monas and P. Bloembergen and W. Dong and O. Shchyglo and I. Steinbach},
title = {Simulations of the eutectic transformations in the platinum–carbon system},
journal = {International Journal of Thermophysics},
volume = {36},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {33663383},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1076501519998}
}
@PhDThesis{e.borukhovich20151,
OPTauthor = {E. Borukhovich},
title = {Consistent coupling of geometrically nonlinear finite deformation with alloy chemistry and diffusion within the phasefield framework},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.sundman20151,
author = {B. Sundman and M. Stratmann and L. Zhang and Y. Du},
title = {Computational thermodynamics and its applications in materials science},
journal = {Materials China},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {1529},
OPTnote = {},
OPTkey = {},
DOI = {10.7502/j.issn.16743962.2015.01.02}
}
@article{t.wang20151,
author = {T. Wang and C. Begau and G. Sutmann and A. Hartmaier},
title = {Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper},
journal = {Surface and Coatings Technology},
volume = {280},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {7280},
OPTnote = {},
OPTkey = {thermal spray; coating; solidification; structural zone; molecular dynamics},
DOI = {10.1016/j.surfcoat.2015.08.034}
}
@article{c.p.race20151,
author = {C. P. Race and R. Hadian and J. von Pezold and B. Grabowski and J. Neugebauer},
title = {Mechanisms and kinetics of the migration of grain boundaries containing extended defects},
journal = {Physical Review B},
volume = {92},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {174115},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.92.174115}
}
@MasterThesis{m.heyn20151,
author = {M. Heyn},
title = {Evolution of the grain boundary microstructure on tempering of a 2.25Cr1Mo steel},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.bhattacharya20151,
author = {S. Bhattacharya and N. S. H. Gunda and R. Stern and S. Jacobs and R. Chmielowski and G. Dennler and G. Madsen},
title = {Achieving optimum carrier concentrations in pdoped SnS thermoelectrics},
journal = {Physical Chemistry Chemical Physics},
volume = {17},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {91619166},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c4cp05991c}
}
@PhDThesis{a.n.c.ladines20151,
OPTauthor = {A. N. C. Ladines},
title = {Influence of light elements on precipitates of complex phases in steel},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.moralesrivas20151,
author = {L. Morales-Rivas and V. Yardley and C. Capdevila and C. Garcia-Mateo and H. Roelofs and F. G. Caballero},
title = {A procedure for indirect and automatic measurement of prior austenite grain size in bainite/martensite microstructures},
journal = {Journal of Materials Science},
volume = {50},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {258267},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1085301485846}
}
@article{x.zhang20151,
author = {X. Zhang and T. Hickel and J. Rogal and S. Fähler and R. Drautz and J. Neugebauer},
title = {Structural transformations among austenite, ferrite and cementite in FeC alloys: A unified theory based on ab initio simulations},
journal = {Acta Materialia},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {281289},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.07.075}
}
@article{v.schmidt20151,
author = {V. Schmidt and H. Rösner and M. Peterlechner and G. Wilde and P. M. Voyles},
title = {Quantitative measurement of density in a shear band of metallic glass monitored along its propagation direction},
journal = {Physical Review Letters},
volume = {115},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {035501},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.115.035501}
}
@PhDThesis{s.gupta20151,
OPTauthor = {S. Gupta},
title = {Micromechanical modeling of martensitic phase transformation in steels based on nonlocal crystal plasticity},
OPTmonth = {01},
year = {2015},
school = {RuhrUnverstit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{d.yan20151,
OPTauthor = {D. Yan},
title = {Micromechanically guided design of graded ultrafinegrained dualphase steel},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{p.n\"ortersh\"auser20151,
author = {P. Nörtershäuser and J. Frenzel and A. Ludwig and K. Neuking and G. Eggeler},
title = {The effect of cast microstructure and crystallography on rafting, dislocation plasticity and creep anisotropy of single crystal Nibase superalloys},
journal = {Materials Science and Engineering A},
volume = {626},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {305312},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.msea.2014.12.030}
}
@article{w.s.ko20151,
author = {W. S. Ko and B. Grabowski and J. Neugebauer},
title = {Development and application of a NiTi interatomic potential with high predictive accuracy of the martensitic phase transition},
journal = {Physical Review B},
volume = {92},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {134107},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.92.134107}
}
@MasterThesis{a.kauws20151,
author = {A. Kauws},
title = {Investigation of mechanical properties of martensite packets using inverse analysis},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.darvishikamachali20151,
author = {R. Darvishi Kamachali and S. J. Kim and I. Steinbach},
title = {Texture evolution in deformed AZ31 magnesium sheets: Experiments and phasefield study},
journal = {Computational Materials Science},
volume = {104},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {193199},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2015.04.006}
}
@PhDThesis{a.a.gießmann20151,
OPTauthor = {A. A. Gießmann},
title = {The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{d.weygand20151,
author = {D. Weygand and M. Mrovec and T. Hochrainer and P. Gumbsch},
title = {Multiscale simulation of plasticity in bcc metals},
journal = {Annual Review of Materials Research},
volume = {45},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {369390},
OPTnote = {},
OPTkey = {dislocation; plastic deformation; atomistic modeling; dislocation dynamics; continuum theory; single crystal},
DOI = {10.1146/annurevmatsci070214020852}
}
@inproceedings{a.monas20151,
author = {A. Monas and O. Shchyglo and D. Höche and M. Tegeler and I. Steinbach},
title = {Dualscale phasefield simulation of MgAl alloy solidification},
OPTbooktitle = {IOP Conference Series: Materials Science and Engineering},
OPTvolume = {84},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2015},
OPTpages = {012069},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {doi:10.1088/1757899X/84/1/012069}
}
@article{m.q.jiang20151,
author = {M. Q. Jiang and G. Wilde and L. H. Dai},
title = {Origin of stress overshoot in amorphous solids},
journal = {Mechanics of Materials},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {7283},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.mechmat.2014.10.002}
}
@MasterThesis{a.k.r.kothapalli20151,
author = {A. K. R. Kothapalli},
title = {RVE based characterization and homogenization of elasto plastic properties for woven thermoplastic composite materials},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.chakraborty20151,
author = {T. Chakraborty and J. Rogal and R. Drautz},
title = {Martensitic transformation between competing phases in TiTa alloys: A solidstate nudged elastic band study},
journal = {Journal of Physics: Condensed Matter},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {115401},
OPTnote = {},
OPTkey = {Ti–Ta alloys, density functional theory, solidstate nudged elastic band, martensitic transformation, phonon calculations, shape memory alloys},
DOI = {doi:10.1088/09538984/27/11/115401}
}
@article{s.gao20151,
author = {S. Gao and M. K. Rajendran and M. Fivel and A. Ma and O. Shchyglo and A. Hartmaier and I. Steinbach},
title = {Primary combination of phasefield and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Nibase single crystal superalloy microstructures},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {075003},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/23/7/075003}
}
@article{d.ma20151,
author = {D. Ma and M. Friák and J. von Pezold and J. Neugebauer and D. Raabe},
title = {Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress},
journal = {Acta Materialia},
volume = {98},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {367376},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.07.054}
}
@MasterThesis{a.gupta20151,
author = {A. Gupta},
title = {Precipitation kinetics in binary alloys},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.koßmann20151,
author = {J. Koßmann and T. Hammerschmidt and S. Maisel and S. Müller and R. Drautz},
title = {Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1$_2$Co$_3$Al},
journal = {Intermetallics},
volume = {64},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {4450},
OPTnote = {},
OPTkey = {superalloys; density functional theory},
DOI = {doi:10.1016/j.intermet.2015.04.009}
}
@article{m.q.jiang20151,
author = {M. Q. Jiang and G. Wilde and F. Jiang and L. H. Dai},
title = {Understanding ductiletobrittle transition of metallic glasses from sheartransformationzone dilatation},
journal = {Theoretical and Applied Mechanics Letters},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {200204},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.taml.2015.09.002}
}
@article{a.ma20151,
author = {A. Ma and A. Hartmaier},
title = {A study of deformation and phase transformation coupling for TRIPassisted steels},
journal = {International Journal of Plasticity},
volume = {64},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {4055},
OPTnote = {},
OPTkey = {phase transformation; martensite nucleation; martensite growth; crystal plasticity; TRIPassisted steel},
DOI = {10.1016/j.ijplas.2014.07.008}
}
@article{nimah.siboni20151,
author = {Nima H. Siboni and D. Raabe and F. Varnik},
title = {Aging in amorphous solids: A study of the firstpassage time and persistence time distribution},
journal = {Europhysics Letters},
volume = {111},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {48004},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/111/48004}
}
@article{c.simon20151,
author = {C. Simon and M. Peterlechner and G. Wilde},
title = {Experimental determination of the nucleation rates of undercooled micronsized liquid droplets based on fast chip calorimetry},
journal = {Thermochimica Acta},
volume = {603},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {3945},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.tca.2014.10.027}
}
@PhDThesis{t.wang20151,
OPTauthor = {T. Wang},
title = {Largescale molecular dynamics simulation of growth, microstructure and properties of thermalsprayed coatings},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{c.begau20151,
author = {C. Begau and G. Sutmann},
title = {Adaptive dynamic loadbalancing with irregular domain decomposition for particle simulations},
journal = {Computer Physics Communications},
volume = {190},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {5161},
OPTnote = {},
OPTkey = {loadbalance;parallel computing;molecular dynamics},
DOI = {10.1016/j.cpc.2015.01.009}
}
@article{r.drautz20151,
author = {R. Drautz and T. Hammerschmidt and M. Čák and D. G. Pettifor},
title = {Bondorder potentials: Derivation and parameterization for refractory elements},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {074004},
OPTnote = {},
OPTkey = {bond order potentials; refractory materials},
DOI = {10.1088/09650393/23/7/074004}
}
@article{l.f.huang20151,
author = {L.-F. Huang and B. Grabowski and E. McEniry and D. R. Trinkle and J. Neugebauer},
title = {Importance of coordination number and bond length in titanium revealed by electronic structure investigations},
journal = {Physica Status Solidi B},
volume = {252},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {19071924},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.201552280}
}
@MasterThesis{s.rameshbabu20151,
author = {S. Ramesh Babu},
title = {Additive manufacturing of nickelbase superalloys: A phasefield study},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.zhang20151,
author = {J. Zhang and C. Begau and L. Geng and A. Hartmaier},
title = {Atomistic investigation of wear mechanisms of a copper bicrystal},
journal = {Wear},
volume = {332333},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {941948},
OPTnote = {},
OPTkey = {copper; grain boundary; wear; molecular dynamics},
DOI = {10.1016/j.wear.2015.02.023}
}
@article{j.buenz20151,
author = {J. Buenz and K. A. Padmanabhan and G. Wilde},
title = {On the applicability of a mesoscopic interface sliding controlled model for understanding superplastic flow in bulk metallic glasses},
journal = {Intermetallics},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {5057},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.intermet.2015.01.007}
}
@PhDThesis{x.zhang20151,
OPTauthor = {X. Zhang},
title = {Structural transformations in FeC alloys: From atomistic simulations to a microscopic understanding},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.gao20151,
author = {S. Gao and M. Fivel and A. Ma and A. Hartmaier},
title = {Influence of misfit stresses on dislocation glide in single crystal superalloys: A threedimensional discrete dislocation dynamics study},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {76},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {276290},
OPTnote = {},
OPTkey = {superalloys; dislocation dynamics; lattice mismatch; internal stress},
DOI = {10.1016/j.jmps.2014.11.015}
}
@article{s.g.ayodele20151,
author = {S. G. Ayodele and D. Raabe and F. Varnik},
title = {Shearflowcontrolled mode selection in a nonlinear autocatalytic medium},
journal = {Physical Review E},
volume = {91},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {022913},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.91.022913}
}
@article{s.v.divinski20151,
author = {S. V. Divinski and G. Reglitz and I. S. Golovin and M. Peterlechner and R. Lapovok and Y. Estrin and G. Wilde},
title = {Effect of heat treatment on diffusion, internal friction, microstructure and mechanical properties of ultrafinegrained nickel severely deformed by equalchannel angular pressing},
journal = {Acta Materialia},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {1121},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2014.08.064}
}
@MasterThesis{u.kaya20151,
author = {U. Kaya},
title = {Development of simulation methods for characterization and modeling of tribological properties of thin metal sheets},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.dutta20151,
author = {B. Dutta and T. Hickel and J. Neugebauer and C. Behler and S. Fähler and A. Behler and A. Waske and N. Teichert and J. M.  Schmalhorst and A. Hütten},
title = {Interplay of strain and interdiffusion in Heusler alloy bilayers},
journal = {Physica Status Solidi RRL},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {321325},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssr.201510070}
}
@MasterThesis{m.m.golam20151,
author = {M. M. Golam},
title = {Investigation of hydrogen trapping in model alloys with and without internal oxide precipitates},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@proceedings{c.teijeirobarjas20151,
title = {Parallel bond order potentials for materials science simulations},
OPTbooktitle = {Proceedings of the 4$^th$ International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2015},
OPTpublisher = {CivilComp Press, Stirlingshire, UK},
OPTnote = {},
OPTkey = {bond order potentials},
DOI = {10.4203/ccp.107.4}
}
@article{m.naderi20151,
author = {M. Naderi and M. Peterlechner and E. Schafler and S. V. Divinski and G. Wilde},
title = {Kinetic, volumetric and structural effects induced by liquid Ga penetration into ultrafine grained Al},
journal = {Acta Materialia},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {196205},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2015.07.061}
}
@PhDThesis{s.kenmoe20151,
OPTauthor = {S. Kenmoe},
title = {Ab initio study of the lowindex nonpolar zinc oxide surfaces in contact with water: From single molecules to multilayers},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.sundman20151,
author = {B. Sundman and U. R. Kattner and M. Palumbo and S. G. Fries},
title = {OpenCalphad  a free thermodynamic software},
journal = {Integrating Materials and Manufacturing Innovation},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {1},
OPTnote = {},
OPTkey = {},
DOI = {10.1186/s4019201400291}
}
@article{d.belardinelli20151,
author = {D. Belardinelli and M. Sbragaglia and L. Biferale and M. Gross and F. Varnik},
title = {Fluctuating multicomponent lattice Boltzmann model},
journal = {Physical Review E},
volume = {91},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {023313},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.91.023313}
}
@article{d.liu20151,
author = {D. Liu and M. Peterlechner and J. Fiebig and S. Trubel and M. Wegner and Y. Du and Z. Jin and G. Wilde and S. V. Divinski},
title = {Grain boundary diffusion and precipitates in B2 Ti−50.2 at.\% Ni alloy},
journal = {Intermetallics},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2015},
OPTpages = {3037},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.intermet.2015.02.009}
}
@MasterThesis{a.hariri20151,
author = {A. Hariri},
title = {Phase transitions in high manganese steels: Simulation and experiment},
OPTmonth = {01},
year = {2015},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.bokeloh20141,
author = {J. Bokeloh and G. Wilde},
title = {Highprecision nucleation rate measurements for highermelting metals},
journal = {Journal of Metals},
volume = {66},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {15121519},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1183701410277}
}
@article{r.nazarov20141,
author = {R. Nazarov and T. Hickel and J. Neugebauer},
title = {Ab initio study of Hvacancy interactions in fcc metals: implications for the formation of superabundant vacancies},
journal = {Physical Review B},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {144108},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.89.144108}
}
@article{m.kanani20141,
author = {M. Kanani and A. Hartmaier and R. Janisch},
title = {Interface properties in lamellar TiAl microstructures from density functional theory},
journal = {Intermetallics},
volume = {54},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {154163},
OPTnote = {},
OPTkey = {intermetallics; density functional theory; plastic deformation mechanisms; interfaces; abinitio calculations},
DOI = {10.1016/j.intermet.2014.06.001}
}
@article{s.cosentino20141,
author = {S. Cosentino and S. Knebel and S. Mirabella and S. Gibilisco and F. Simone and H. Bracht and G. Wilde and A. Terrasi},
title = {Light absorption in Ge nanoclusters embedded in SiO$_2$: comparison between magnetron sputtering and solgel synthesis},
journal = {Applied Physics A},
volume = {116},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {233241},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s0033901381019}
}
@MasterThesis{a.zendegani20141,
author = {A. Zendegani},
title = {Modelling the morphological instability of the oxidation front in binary alloys by phasefield},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.ma20141,
author = {A. Ma and A. Hartmaier},
title = {On the influence of isotropic and kinematic hardening caused by strain gradients on the deformation behaviour of polycrystals},
journal = {Philosophical Magazine},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {125140},
OPTnote = {},
OPTkey = {},
DOI = {10.1080/14786435.2013.847290}
}
@article{r.darvishikamachali20141,
author = {R. Darvishi Kamachali and E. Borukhovich and N. Hatcher and I. Steinbach},
title = {DFTsupported phasefield study on the effect of mechanically driven fluxes in Ni$_4$Ti$_3$ precipitation},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {034003},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/22/3/034003}
}
@MasterThesis{j.v.g\"orler20141,
author = {J. V. Görler},
title = {Mesoscopic simulation of the influence of misfit dislocations on the morphology of the  \gamma′phase in NiBase superalloys},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.stern20141,
author = {R. Stern and F. Effenberger and H. Fichtner and T. Schäfer},
title = {The spacefractional diffusionadvection equation: analytical solutions and critical assessment of numerical solutions},
journal = {Fractional Calculus and Applied Analysis},
volume = {17},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {171190},
OPTnote = {},
OPTkey = {spacefractional diffusionadvection equation; anomalous diffusion; Riesz fractional derivative; series representation of analytical solutions; numerical approximations},
DOI = {10.2478/s1354001401619}
}
@article{j.drain20141,
author = {J. Drain and R. Drautz and D. G. Pettifor},
title = {Magnetic analytic bondorder potential for modeling the different phases of Mn at zero Kelvin},
journal = {Physical Review B},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {134102},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{y.zhang20141,
author = {Y. Zhang and J. Gao and H. Yasuda and M. Kolbe and G. Wilde},
title = {Particle size distribution and composition in phaseseparated Cu$_75$Co$_25$ alloys under various magnetic fields},
journal = {Scripta Materialia},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {58},
OPTnote = {},
OPTkey = {undercooling; phase separation; particle size distribution; magnetic field},
DOI = {10.1016/j.scriptamat.2014.03.003}
}
@article{f.k\"ormann20141,
author = {F. Körmann and B. Grabowski and B. Dutta and T. Hickel and L. Mauger and B. Fultz and J. Neugebauer},
title = {Temperature dependent magnonphonon coupling in bcc Fe from theory and experiment},
journal = {Physical Review Letters},
volume = {113},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {165503},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.113.165503}
}
@article{j.zhang20141,
author = {J. Zhang and R. Rynko and J. Frenzel and C. Somsen and G. Eggeler},
title = {Ingot metallurgy and microstructural characterization of Ti–Ta alloys},
journal = {International Journal of Materials Research},
volume = {105},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {156167},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/146.111010}
}
@article{a.m.tahir20141,
author = {A. M. Tahir and R. Janisch and A. Hartmaier},
title = {Hydrogen embrittlement of a carbon segregated \Sum5(310)[001] symmetrical tilt grain boundary in \alphaFe},
journal = {Material Science and Engineering A},
volume = {612},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {462467},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.msea.2014.06.071}
}
@article{u.tutsch20141,
author = {U. Tutsch and B. Wolf and S. Wessel and L. Postulka and Y. Tsui and H.O. Jeschke and I. Opahle and T. Saha-Dasgupta and R. Valenti and A. Bruhl and K. Removic-Langer and T. Kretz and H.-W. Lerner and M. Wagner and M. Lang},
title = {Evidence of a fieldinduced BerezinskiiKosterlitzThouless scenario in a twodimensional spindimer system},
journal = {Nature Communications},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {5169},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/ncomms6169}
}
@MasterThesis{n.s.h.gunda20141,
author = {N. S. H. Gunda},
title = {Coarse grained lattice dynamics using compressive sensing},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, AMS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{e.borukhovich20141,
author = {E. Borukhovich and P. S. Engels and T. Böhlke and O. Shchyglo and I. Steinbach},
title = {Large strain elastoplasticity for diffuse interface models},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {034008},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/22/3/034008}
}
@article{m.sharaf20141,
author = {M. Sharaf and P. Kucharczyk and N. Vajragupta and S. Münstermann and A. Hartmaier and W. Bleck},
title = {Modeling the microstructure influence on fatigue life variability in structural steels},
journal = {Computational Materials Science},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {258272},
OPTnote = {},
OPTkey = {crystal plasticity; microstructuresensitive modeling; highcycle fatigue; extreme value statistics; EBSD; kinematic hardening},
DOI = {10.1016/j.commatsci.2014.05.059}
}
@article{f.varnik20141,
author = {F. Varnik and S. Mandal and V. Chikkadi and D. Denisov and P. Olsson and D. Vagberg and D. Raabe and P. Schall},
title = {Correlations of plasticity in sheared glasses},
journal = {Physical Review E},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1  6},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.89.040301}
}
@article{j.b\"unz20141,
author = {J. Bünz and T. Brink and K. Tsuchija and F. Meng and G. Wilde and K. Albe},
title = {Low temperature heat capacity of a severely deformed metallic glass},
journal = {Physical Review Letters},
volume = {112},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {135501},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.112.135501}
}
@inbook{g.wilde20141,
ALTauthor = {G. Wilde},
title = {Physical metallurgy of nanocrystalline metals},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2014},
OPTpages = {27072805},
publisher = {Elsevier Science Ltd., Oxford},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{w.arif20141,
author = {W. Arif},
title = {Superalloy single crystal creep deformation modelling by crystal plasticity finite element method},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, MMM, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.amodeo20141,
author = {J. Amodeo and C. Begau and E. Bitzek},
title = {Atomistic simulations of compression tests on Ni$_3$Al nanocubes},
journal = {Materials Research Letters},
volume = {2},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {140145},
OPTnote = {},
OPTkey = {smallscale plasticity, MD simulations, Ni$_3$Al, dislocations, twinning},
DOI = {10.1080/21663831.2013.878884}
}
@PhDThesis{t.schablitzki20141,
OPTauthor = {T. Schablitzki},
title = {Atomistic study of kinetic processes of solidstate phase transformation in FeCr with topological fingerprints},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, AMS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.palumbo20141,
author = {M. Palumbo and S. G. Fries and A. Pasturel and D. Alfe},
title = {Anharmonicity, mechanical instability, and thermodynamic properties of the CrRe σphase},
journal = {The Journal of Chemical Physics},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {144502},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4869800}
}
@article{n.vajragupta20141,
author = {N. Vajragupta and P. Wechsuwanmanee and J. Lian and M. Sharaf and S. Münstermann and A. Ma and A. Hartmaier and W. Bleck},
title = {The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DPsteel: the artificial microstructure model and its application to predict the strain hardening behavior},
journal = {Computational Materials Science},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {198213},
OPTnote = {},
OPTkey = {dual phase steels; EBSD; grain size distribution; random sequential addition; multiplicatevy weighted Voronoi; tessellation; crystal plasticity finite element method},
DOI = {10.1016/j.commatsci.2014.04.011}
}
@article{f.farahpour20141,
author = {F. Farahpour and M. R. Ejtehadi and F. Varnik},
title = {Polyelectrolytes polarization in nonuniform electric fields},
journal = {International Journal of Modern Physics C},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1  9},
OPTnote = {},
OPTkey = {},
DOI = {10.1142/S0129183114410101}
}
@article{j.lian20141,
author = {J. Lian and N. Vajragupta and S. Münstermann and W. Bleck and H. Yang},
title = {A method to quantitatively upscale the damage initiation of dualphase steels under various stress states from microscale to macroscale},
journal = {Computational Materials Science},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {245–257},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2014.05.051}
}
@article{s.v.divinski20141,
author = {S. V. Divinski and G. Reglitz and M. Peterlechner and G. Wilde},
title = {Effect of pinning by an orientation gradient on the thermal stability of ultrafine grained Ni produced by equal channel angular pressing},
journal = {Journal of Applied Physics},
volume = {115},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {113503},
OPTnote = {},
OPTkey = {grain boundaries; recrystallization; nickel; dislocations; scanning electron microscopy},
DOI = {10.1063/1.4867416}
}
@article{s.urazhdin20141,
author = {S. Urazhdin and V. E. Demidov and H. Ulrichs and T. Kendziorczyk and T. Kuhn and J. Leuthold and G. Wilde and S. O. Demokritov},
title = {Nanomagnonic devices based on the spin transfer torque},
journal = {Nature Nanotechnology},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {509513},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/nnano.2014.88}
}
@article{s.mandal20141,
author = {S. Mandal and S. Lang and M. Gross and M. Oettel and D. Raabe and T. Franosch and F. Varnik},
title = {Multiple reentrant glass transitions in confined hardsphere glasses},
journal = {Nature Communications},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {4435},
OPTnote = {},
OPTkey = {},
DOI = {doi:10.1038/ncomms5435}
}
@article{g.dennler20141,
author = {G. Dennler and R. Chmielowski and S. Jacob and F. Capet and P. Roussel and S. Zastrow and K. Nielsch and I. Opahle and G. Madsen},
title = {Are binary copper sulfides/selenides really new and promising thermoelectric materials?},
journal = {Advanced Energy Materials},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1301581},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/aenm.201301581}
}
@article{m.m.franke20141,
author = {M. M. Franke and R. Singer and I. Steinbach},
title = {Tertiary dendritic instability in late stage solidification of Nibased superalloys},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {025026},
OPTnote = {},
OPTkey = {nibased superalloys; dendritic solidification; morphological instability; phasefield simulation},
DOI = {10.1088/09650393/22/2/025026}
}
@article{s.roy20141,
author = {S. Roy and S. V. Divinski and A. Paul},
title = {Reactive diffusion in the TiSi system and the significance of the parabolic growth constant},
journal = {Philosophical Magazine},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {683699},
OPTnote = {},
OPTkey = {},
DOI = {10.1080/14786435.2013.859759}
}
@article{h.r\"osner20141,
author = {H. Rösner and M. Peterlechner and C. Kübel and V. Schmidt and G. Wilde},
title = {Density changes in shear bands of a metallic glass determined by correlative analytical transmission electron microscopy},
journal = {Ultramicroscopy},
volume = {142},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {19},
OPTnote = {},
OPTkey = {HAADFSTEM; EELS; nanobeam diffraction; metallic glass; shear band},
DOI = {10.1016/j.ultramic.2014.03.006}
}
@article{s.roy20141,
author = {S. Roy and S. Prasad and S. V. Divinski and A. Paul},
title = {Diffusion pattern in MSi$_2$ and M$_5$Si$_3$ silicides in group VB (M = V, Nb, Ta) and VIB (M = Mo, W) refractory metalsilicon systems},
journal = {Philosophical Magazine},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {15081528},
OPTnote = {},
OPTkey = {},
DOI = {10.1080/14786435.2014.888103}
}
@article{m.ghasemi20141,
author = {M. Ghasemi and B. Sundman and S. G. Fries and J. Johansson},
title = {The thermodynamic assessment of the AuInGa system},
journal = {Journal of Alloys and Compounds},
volume = {600},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {178–185},
OPTnote = {},
OPTkey = {ternary alloy system; phase diagrams; calphad; thermodynamic modeling; thermodynamic calculation},
DOI = {10.1016/j.jallcom.2014.02.071}
}
@article{m.gross20141,
author = {M. Gross and T. Krüger and F. Varnik},
title = {Rheology of dense suspensions of elastic capsules: normal stresses, yield stress, jamming and confinement effects},
journal = {Soft Matter},
volume = {10},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {43604372},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c4sm00081a}
}
@article{c.bera20141,
author = {C. Bera and S. Jacob and I. Opahle and N. S. H. Gunda and R. Chmielowski and G. Dennler and G. Madsen},
title = {Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material},
journal = {Physical Chemistry Chemical Physics},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1989419899},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c4cp02871f}
}
@PhDThesis{b.reinholz20141,
OPTauthor = {B. Reinholz},
title = {Discrete disclination dynamics: microstructure evolution in NiMnGa shapememory alloys},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, MMM, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.\v{C}\'{a}k20141,
author = {M. Čák and T. Hammerschmidt and J. Rogal and V. Vitek and R. Drautz},
title = {Analytic bondorder potentials for the bcc refractory metals Nb, Ta, Mo and W},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {195501},
OPTnote = {},
OPTkey = {bond order potentials; refractory materials},
DOI = {10.1088/09538984/26/19/195501}
}
@book{a.paul20141,
ALTauthor = {A. Paul and T. Laurila and V. Vuorinen and S. V. Divinski},
title = {},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2014},
publisher = {Springer Int. Publ. Switzerland, Cham},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/9783319074610}
}
@article{p.xiao20141,
author = {P. Xiao and D. Sheppard and J. Rogal and G. Henkelman},
title = {Solidstate dimer method for calculating solidsolid phase transitions},
journal = {The Journal of Chemical Physics},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {174104},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4873437}
}
@article{y.p.mitrofanov20141,
author = {Y.P. Mitrofanov and M. Peterlechner and S. V. Divinski and G. Wilde},
title = {Impact of plastic deformation and shear band formation on the boson heat capacity peak of a bulk metallic glass},
journal = {Physical Review Letters},
volume = {112},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {135901},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.112.135901}
}
@article{y.zhang20141,
author = {Y. Zhang and Z. Wu and M. Wang and C. Yang and G. Wilde},
title = {Effect of undercooling on particle size distribution in phase separated Cu$_75$Co$_25x$M$_x$ (M = Ni, Fe) alloys with low M content},
journal = {Journal of Alloys and Compounds},
volume = {596},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {5557},
OPTnote = {},
OPTkey = {Particle size distribution; Solidification; Undercooling; Phase separation; Microstructure},
DOI = {10.1016/j.jallcom.2014.01.182}
}
@MasterThesis{m.b.addis20141,
author = {M. B. Addis},
title = {Lattice Boltzmann studies of nonNewtonian fluids},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.wang20141,
author = {T. Wang and G. Madsen and A. Hartmaier},
title = {Atomistic study of the influence of lattice defects on the thermal conductivity of silicon},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {035011},
OPTnote = {},
OPTkey = {hermal conductivity, density of state, Fourier transformation, defects, relaxation time},
DOI = {10.1088/09650393/22/3/035011}
}
@article{r.sivanesapillai20141,
author = {R. Sivanesapillai and H. Steeb and A. Hartmaier},
title = {Transition of effective hydraulic properties from low to high Reynolds number flow in porous media},
journal = {Geophysical Research Letters},
volume = {41},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {49204928},
OPTnote = {},
OPTkey = {High velocity flow in porous media; Smoothed Particle Hydrodynamics; Porescale simulations},
DOI = {10.1002/2014GL060232}
}
@article{v.yardley20141,
author = {V. Yardley and E. Payton},
title = {Austenitemartensite/bainite orientation relationship: characterisation parameters and their application},
journal = {Materials Science and Technology},
volume = {30},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {11251130},
OPTnote = {},
OPTkey = {Martensitic transformations; Bainitic transformations; Orientation relationship; Electron backscatter diffraction; Microstructure},
DOI = {10.1179/1743284714Y.0000000572}
}
@PhDThesis{a.m.tahir20141,
OPTauthor = {A. M. Tahir},
title = {Development and validation of a scalebridging method for simulation of intergranular fracture in bodycentered cubic metals},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.hickel20141,
author = {T. Hickel and U. R. Kattner and S. G. Fries},
title = {Computational thermodynamics: recent developments and future potential and prospects},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {913},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.201470101}
}
@article{h.kim20141,
author = {H. Kim and S. G. Kim and W. Dong and I. Steinbach and B. Lee},
title = {Phasefield modeling for 3D grain growth based on a grain boundary energy database},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {034004},
OPTnote = {},
OPTkey = {phasefield model; grain growth; anisotropic grain boundary energy; grain boundary energy database;},
DOI = {10.1088/09650393/22/3/034004}
}
@article{v.perekrestov20141,
author = {V. Perekrestov and A. Kornyushchenko and Y. Kosminska and G. Wilde and S. Ostendorp and N. Winkler},
title = {Formation of porous lowdimensional nickel systems during nearequilibrium condensation in ultrapure inert environment},
journal = {Applied Surface Science},
volume = {316},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {155162},
OPTnote = {},
OPTkey = {Nickel; Nanostructures; Magnetron sputtering; Near equilibrium condensation},
DOI = {10.1016/j.apsusc.2014.07.187}
}
@article{s.schuwalow20141,
author = {S. Schuwalow and J. Rogal and R. Drautz},
title = {Vacancy mobility and interaction with transition metal solutes in Ni},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {485014},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/26/48/485014}
}
@article{d.prokoshkina20141,
author = {D. Prokoshkina and L. Klinger and A. Moros and G. Wilde and E. Rabkin and S. V. Divinski},
title = {Effect of recrystallization on diffusion in ultrafinegrained Ni},
journal = {Acta Materialia},
volume = {69},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {314325},
OPTnote = {},
OPTkey = {nickel; severe plastic deformation (SPD); diffusion; recrystallization; grain boundaries (GBs)},
DOI = {10.1016/j.actamat.2014.02.002}
}
@inbook{g.wilde20141,
ALTauthor = {G. Wilde},
title = {Early stages of crystal formation in glassforming metallic alloys},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2014},
OPTpages = {95135},
publisher = {De Gruyter, Berlin},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{t.katiyar20141,
author = {T. Katiyar},
title = {Phasefield study of mechanically driven grain growth},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, MMM, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.palumbo20141,
author = {M. Palumbo and S. G. Fries and A. Dal Corso and F. Körmann and T. Hickel and J. Neugebauer},
title = {Reliability evaluation of thermophysical properties from firstprinciples calculations},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {335401},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/26/33/335401}
}
@PhDThesis{n.alemayehu20141,
OPTauthor = {N. Alemayehu},
title = {Intercalation kinetics of battery and related materials},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.palumbo20141,
author = {M. Palumbo and B. Burton and A. Costa e Silva and B. Fultz and B. Grabowski and G. Grimvall and B. Hallstedt and O. Hellman and B. Lindahl and A. Schneider and P. E. A. Turchi and W. Xiong},
title = {Thermodynamic modelling of crystalline unary phases},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1432},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.201350133}
}
@article{r.drautz20141,
author = {R. Drautz and I. Steinbach},
title = {Applications of scalebridging to computational materials design},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {030201},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/22/3/030201}
}
@article{m.q.jiang20141,
author = {M.Q. Jiang and G. Wilde and C.B. Qu and F. Jiang and H.M. Xiao and J.H. Chen and S.Y. Fu and L.H. Dai},
title = {Wavelike fracture pattern in a metallic glass: a KelvinHelmholtz flow instability},
journal = {Philosophical Magazine Letters},
volume = {94},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {669677},
OPTnote = {},
OPTkey = {metallic glass; fracture pattern; KelvinHelmholtz instability},
DOI = {10.1080/09500839.2014.955549}
}
@inproceedings{c.begau20141,
author = {C. Begau and A. Hartmaier},
title = {Microstructural characterization of shape memory alloys on the atomic scale},
OPTbooktitle = {TMS 2014 Supplemental Proceedings},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2014},
OPTpages = {247256},
OPTpublisher = {John Wiley & Sons, Inc.},
OPTnote = {},
OPTkey = {Molecular Dynamics, Data analysis, Shape memory alloys},
DOI = {10.1002/9781118889879.ch33}
}
@article{j.bokeloh20141,
author = {J. Bokeloh and G. Wilde and R. E. Rozas and R. Benjamin and J. Horbach},
title = {Nucleation barriers for the liquidtocrystal transition in simple metals: experiment vs. simulation},
journal = {European Physical Journal Special Topics},
volume = {223},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {511526},
OPTnote = {},
OPTkey = {colloids; prediction; surface; melts},
DOI = {10.1140/epjst/e2014021062}
}
@MasterThesis{f.falsafi20141,
author = {F. Falsafi},
title = {Thermophysical properties of Ti and NiTi alloys: firstprinciple calculations compared to evaluated emperimental results},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{m.k.rajendran20141,
author = {M. K. Rajendran and O. Shchyglo and I. Steinbach},
title = {Large scale 3D phasefield simulation of coarsening in Nibase superalloys},
OPTbooktitle = {MATEC Web of Conferences: EUROSUPERALLOYS 2014 – 2$^nd$ European Symposium on Superalloys and their Applications},
OPTvolume = {14},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2014},
OPTpages = {11001},
OPTpublisher = {EDP Sciences},
OPTnote = {},
OPTkey = {phasefield; phasefield simulation; nibase; superalloys; 3d phasefield},
DOI = {10.1051/matecconf/20141411001}
}
@article{g.laplanche20141,
author = {G. Laplanche and J. Pfetzing-Micklich and G. Eggeler},
title = {Sudden stressinduced transformation events during nanoindentation of NiTi shape memory alloys},
journal = {Acta Materialia},
volume = {78},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {144160},
OPTnote = {},
OPTkey = {Nanoindentation popin; Martensitic transformation; Atomic force microscopy; Analytical modelling},
DOI = {10.1016/j.actamat.2014.05.061}
}
@inbook{p.s.engels20141,
ALTauthor = {P. S. Engels and C. Begau and S. Gupta and B. Schmaling and A. Ma and A. Hartmaier},
title = {Multiscale modelling of nanoindentation: from atomistic to continuum models},
OPTvolume = {203},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2014},
OPTpages = {285322},
publisher = {Springer Science  Business Media, Dordrecht},
OPTnote = {},
OPTkey = {nanoindentation; dislocations; moleculardynamics; crystalplasticity},
DOI = {10.1007/9789400769199_15}
}
@article{f.k\"ormann20141,
author = {F. Körmann and A. A. H. Breidi and S. L. Dudarev and N. J. Dupin and G. Gosh and T. Hickel and P. Korzhavyi and J. A. Muñoz and I. Ohnuma},
title = {Lambda transitions in materials science: recent advances in CALPHAD and firstprinciples modelling},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {5380},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.201350136}
}
@article{m.wegner20141,
author = {M. Wegner and J. Leuthold and M. Peterlechner and X. Song and S. V. Divinski and G. Wilde},
title = {Grain boundary and triple junction diffusion in nanocrystalline copper},
journal = {Journal of Applied Physics},
volume = {116},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {093514},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4893960}
}
@article{a.glensk20141,
author = {A. Glensk and B. Grabowski and T. Hickel and J. Neugebauer},
title = {Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics},
journal = {Physical Review X},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {011018},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevX.4.011018}
}
@article{h.emmerich20141,
author = {H. Emmerich and P. Virnau and G. Wilde and R. Spatschek},
title = {Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding},
journal = {European Physical Journal Special Topics},
volume = {223},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {337346},
OPTnote = {},
OPTkey = {tialbased alloys, grainrefinement, thermodynamics; interfaces},
DOI = {10.1140/epjst/e2014020941}
}
@MasterThesis{m.u.ilyas20141,
author = {M. U. Ilyas},
title = {Lagrangian dynamics simulation of cubic to tetragonal martensitic phase transformations},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.heyer20141,
author = {J. Heyer and S. Brinckmann and J. Pfetzing-Micklich and G. Eggeler},
title = {Microshear deformation of gold single crystals},
journal = {Acta Materialia},
volume = {62},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {225238},
OPTnote = {},
OPTkey = {Microshear specimens; In situ SEM testing; Localized plastic deformation; Strain bursts; Au single crystals},
DOI = {10.1016/j.actamat.2013.10.002}
}
@article{l.klein20141,
author = {L. Klein and A. Zendegani and M. Palumbo and S. G. Fries and S. Virtanen},
title = {First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary \gamma strengthened CoAlW superalloys},
journal = {Corrosion Science},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {15},
OPTnote = {},
OPTkey = {superalloys; modelling studies; SEM; oxidation},
DOI = {10.1016/j.corsci.2014.08.016}
}
@article{a.janghorban20141,
author = {A. Janghorban and J. Pfetzing-Micklich and J. Frenzel and A. Ludwig},
title = {Investigation of  the thinfilm phase diagram of the CrNiRe system by highthroughput experimentation},
journal = {Advanced Engineering Materials},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {588593},
OPTnote = {},
OPTkey = {Rhenium; Alloys; Superallys; Nickel},
DOI = {10.1002/adem.201300430}
}
@article{j.rogal20141,
author = {J. Rogal and S. V. Divinski and M. Finnis and A. Glensk and J. Neugebauer and J. H. Perepezko and S. Schuwalow and M. Sluiter and B. Sundman},
title = {Perspectives on point defect thermodynamics},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {97129},
OPTnote = {},
OPTkey = {CALPHAD; defects; vacancies},
DOI = {10.1002/pssb.201350155}
}
@article{l.bjerg20141,
author = {L. Bjerg and B. B. Iversen and G. Madsen},
title = {Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn$_4$Sb$_3$},
journal = {Physical Review B},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {024304},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.89.024304}
}
@article{y.zhang20141,
author = {Y. Zhang and C. Simon and T. Volkmann and M. Kolbe and D. Herlach and G. Wilde},
title = {Nucleation transitions in an undercooled Cu$_70$Co$_30$ immiscible alloy},
journal = {Applied Physics Letters},
volume = {105},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {041908},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4892070}
}
@article{t.hickel20141,
author = {T. Hickel and S. Sandlöbes and R.K.W. Marceau and A. Dick and I. Bleskov and J. Neugebauer and D. Raabe},
title = {Impact of nanodiffusion on the stacking fault energy in highstrength steels},
journal = {Acta Materialia},
volume = {75},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {147155},
OPTnote = {},
OPTkey = {Stacking fault energy; Iron; Carbon; In situ TEM; DFT},
DOI = {10.1016/j.actamat.2014.04.062}
}
@article{j.mosler20141,
author = {J. Mosler and O. Shchyglo and H. Montazer Hojjat},
title = {A novel homogenization method for phase field approaches based on partial rankone relaxation},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {68},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {251266},
OPTnote = {},
OPTkey = {Thermodynamics; Variational principles; Energy minimization; Finite strain; Homogenization},
DOI = {10.1016/j.jmps.2014.04.002}
}
@article{s.v.madge20141,
author = {S. V. Madge and A. Caron and R. Gralla and G. Wilde and S. K. Mishra},
title = {Novel Wbased metallic glass with high hardness and wear resistance},
journal = {Intermetallics},
volume = {47},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {610},
OPTnote = {},
OPTkey = {glasses, metallic; alloy design; tribological properties; mechanical properties at ambient temperature; thin films; coatings, intermetallic and otherwise},
DOI = {10.1016/j.intermet.2013.12.003}
}
@MasterThesis{l.m.s.govindasharma20141,
author = {L. M. S. Govinda Sharma},
title = {Effect of martensite fraction on cooling rate and grain size},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, STKS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{p.schumacher20141,
author = {P. Schumacher and M. Reich and V. Mohles and S. Pogatscher and P. Uggowitzer and B. Milkereit},
title = {Correlation between supersaturation of solid solution and mechanical behaviour of two binary AlSialloys},
OPTbooktitle = {Materials Science Forum: Proceedings of the Aluminium Alloys 2014  ICAA14},
OPTvolume = {794796},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2014},
OPTpages = {508514},
OPTpublisher = {},
OPTnote = {},
OPTkey = {AlSi Alloy; Atom Probe Tomography; Dilatometer, DSC; Flow Curve; Solid Solution; Work Hardening},
DOI = {10.4028/www.scientific.net/MSF.794796.508}
}
@article{y.zhou20141,
author = {Y. Zhou and Z. Yang and T. Wang and Q. Liu and Z. Lu},
title = {Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation},
journal = {Computational Materials Science},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1725},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2013.09.029}
}
@article{m.boeff20141,
author = {M. Boeff and A. Ma and A. Hartmaier},
title = {Plastic deformation modelling of tempered martensite steel block structure by a nonlocal crystal plasticity model},
journal = {Theoretical and Applied Mechanics Letters},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {051007},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/2.1405107}
}
@article{g.laplanche20141,
author = {G. Laplanche and J. Pfetzing-Micklich and G. Eggeler},
title = {Orientation dependence of stressinduced martensite formation during nanoindentation in NiTi shape memory alloys},
journal = {Acta Materialia},
volume = {68},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1931},
OPTnote = {},
OPTkey = {Nanoindentation; Shape memory alloys; Surface topography; Sinkin; Anisotropy},
DOI = {10.1016/j.actamat.2014.01.006}
}
@article{m.palumbo20141,
author = {M. Palumbo and S. G. Fries and T. Hammerschmidt and T. Abe and J. C. Crivello and A. A. H. Breidi and J. M. Joubert and R. Drautz},
title = {Firstprinciplesbased phase diagrams and thermodynamic properties of TCP phases in ReX systems (X = Ta, V, W) },
journal = {Computational Materials Science},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {433445},
OPTnote = {},
OPTkey = {firstprinciples; phase diagrams; tcp phases; Nibase alloys},
DOI = {10.1016/j.commatsci.2013.08.051}
}
@article{n.hatcher20141,
author = {N. Hatcher and G. Madsen and R. Drautz},
title = {Parameterized electronic description of carbon cohesion in iron grain boundaries},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {145502},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/26/14/145502}
}
@article{m.q.jiang20141,
author = {M.Q. Jiang and G. Wilde and J.H. Chen and C.B. Qu and S.Y. Fu and F. Jiang and L.H. Dai},
title = {Cryogenictemperatureinduced transition from shear to dilatational failure in metallic glasses},
journal = {Acta Materialia},
volume = {77},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {248257},
OPTnote = {},
OPTkey = {metallic glass; shear band; shear transformation zone; dilatation; cryogenic temperature},
DOI = {10.1016/j.actamat.2014.05.052}
}
@article{j.mill\'{a}n20141,
author = {J. Millán and S. Sandlöbes and A. Al-Zubi and T. Hickel and P. Choi and J. Neugebauer and D. Ponge and D. Raabe},
title = {Designing Heusler nanoprecipitates by elastic misfit stabilization in FeMn maraging steels},
journal = {Acta Materialia},
volume = {76},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {94105},
OPTnote = {},
OPTkey = {Heusler nanoprecipitates; Maraging TRIP steels; Atom probe tomography; Transmission electron microscopy; Ab initio predictions},
DOI = {10.1016/j.actamat.2014.05.016}
}
@article{k.chockalingam20141,
author = {K. Chockalingam and R. Janisch and A. Hartmaier},
title = {Coupled atomisticcontinuum study of the effects of C atoms at \alphaFe dislocation cores},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {075007},
OPTnote = {},
OPTkey = {dislocations; Peierls stress; molecular statics; XFEM; iron; carbon},
DOI = {10.1088/09650393/22/7/075007}
}
@article{i.eremin20141,
author = {I. Eremin and J. Knolle and R. M. Fernandes and J. Schmalian and A. V. Chubukov},
title = {Antiferromagnetism in ironbased superconductors: selection of magnetic order and quasiparticle interference},
journal = {Journal Of The Physical Society Of Japan},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {061015},
OPTnote = {},
OPTkey = {},
DOI = {10.7566/JPSJ.83.061015}
}
@article{v.saipavanbhogireddy20141,
author = {V. Sai Pavan Bhogireddy and C. Hüter and J. Neugebauer and I. Steinbach and A. Karma and R. Spatschek},
title = {Phasefield modeling of grainboundary premelting using obstacle potentials},
journal = {Physical Review E},
volume = {90},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {012401},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.90.012401}
}
@article{a.s.makarov20141,
author = {A. S. Makarov and V. A. Khonik and G. Wilde and Y. P. Mitrofanov and S. V. Khonik},
title = {"Defect"induced heat flow and shear modulus relaxation in a metallic glass},
journal = {Intermetallics},
volume = {44},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {106109},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.intermet.2013.09.001}
}
@MasterThesis{h.i.s\"ozen20141,
author = {H. I. Sözen},
title = {Ab initio investigation on the energetics and kinetics of defects in FeAl alloys},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.hammerschmidt20141,
author = {T. Hammerschmidt and I.A. Abrikosov and D. Alfe and S. G. Fries and L. Höglund and M.H.G. Jacobs and J. Koßmann and X.-G. Lu and G. Paul},
title = {Including the effects of pressure and stress in thermodynamic functions},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {8196},
OPTnote = {},
OPTkey = {CALPHAD; density functional theory; elastic constants; pressure; strain},
DOI = {10.1002/pssb.201350156}
}
@article{m.ford20141,
author = {M. Ford and R. Drautz and T. Hammerschmidt and D. G. Pettifor},
title = {Convergence of an analytic bondorder potential for collinear magnetism in Fe},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {034005},
OPTnote = {},
OPTkey = {bondorder potentials; magnetism},
DOI = {10.1088/09650393/22/3/034005}
}
@article{a.a.h.breidi20141,
author = {A. A. H. Breidi and M. Andasmas and J. C. Crivello and N. J. Dupin and J. M. Joubert},
title = {Experimental and computed phase diagrams of the FeRe system},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {485402},
OPTnote = {},
OPTkey = {phase diagram; intermetallic; solid solution; computational method; DFT; thermodynamic modelling},
DOI = {10.1088/09538984/26/48/485402}
}
@article{j.pfetzingmicklich20141,
author = {J. Pfetzing-Micklich and N. Wieczorek and T. Simon and B. Maaß and G. Eggeler},
title = {Direct microstructural evidence for  the stress induced formation of martensite during nanoindentation of NiTi},
journal = {Materials Science and Engineering A  Structural Material Properties},
volume = {591},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {3337},
OPTnote = {},
OPTkey = {NiTi; Martensitic phase transformation; Nanoindentation; TEM},
DOI = {10.1016/j.msea.2013.10.035}
}
@article{r.mathieu20131,
author = {R. Mathieu and N. J. Dupin and J. C. Crivello and K. Yaqoob and A. A. H. Breidi and J.-M. Fiorani and N. David and J. M. Joubert},
title = {CALPHAD description of the Mo–Re system focused  on the sigma phase modelling},
journal = {CALPHAD},
volume = {43},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {1831},
OPTnote = {},
OPTkey = {thermodynamic discription; calphad; more; dftcef; sqs; σ phase},
DOI = {10.1016/j.calphad.2013.08.002}
}
@PhDThesis{a.bialon20131,
OPTauthor = {A. Bialon},
title = {The ironboron system : ordered structures and point defects},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@PhDThesis{r.darvishikamachali20131,
OPTauthor = {R. Darvishi Kamachali},
title = {Grain boundary motion in polycrystalline materials},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversity Bochum, Interdisciplinary Centre for Advanced Materials Simulation, STKS},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.bialon20131,
author = {A. Bialon and T. Hammerschmidt and R. Drautz},
title = {Ab initio study of boron in \alphairon: migration barriers and interaction with point defects},
journal = {Physical Review B},
volume = {87},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {104109},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.87.104109}
}
@MasterThesis{s.s.ahmed20131,
author = {S. S. Ahmed},
title = {On multiscale aspects of fluid saturated porous media},
OPTmonth = {01},
year = {2013},
school = {Mechanical Engineering, RuhrUniversity Bochum, Germany; Mechanics, Statistics, Dynamics, TU Dortmund, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.agudo20131,
author = {L. Agudo and P. Nörtershäuser and J. Heyer and A. Lahni and J. Frenzel and A. Dlouhy and C. Somsen and G. Eggeler},
title = {Hightemperature and lowstress creep anisotropy of singlecrystal superalloys},
journal = {Acta Materialia},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {29262943},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2013.01.052}
}
@article{c.teijeirobarjas20131,
author = {C. Teijeiro Barjas and G. Sutmann and G. L. Taboada and J. Touriño},
title = {Parallel Brownian dynamics simulations with the messagepassing and PGAS programming models},
journal = {Computer Physics Communications},
volume = {184},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {1191–1202},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.cpc.2012.12.015}
}
@article{u.preiss20131,
author = {U. Preiss and P. Eiden and J. Luczak and C. Jungnickel},
title = {Modelling the influence of salts on the critical micelle concentration of ionic surfactants},
journal = {Journal of Colloid and Interface Science},
volume = {412},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {1316},
OPTnote = {},
OPTkey = {ionic surfactants; ionic liquids; imidazolium salts; hofmeister effect; volumebased thermodynamic models},
DOI = {10.1016/j.jcis.2013.09.003}
}
@PhDThesis{m.ford20131,
OPTauthor = {M. Ford},
title = {Atomistic modelling of iron with magnetic analytic bondorder potentials},
OPTmonth = {01},
year = {2013},
school = {University of Oxford},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.seiser20131,
author = {B. Seiser and D. G. Pettifor and R. Drautz},
title = {Analytic bondorder potential expansion of recursionbased methods},
journal = {Physical Review B},
volume = {87},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {094105},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.87.094105}
}
@PhDThesis{a.k\"oster20131,
OPTauthor = {A. Köster},
title = {Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversity Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{c.teijeirobarjas20131,
author = {C. Teijeiro Barjas and G. Sutmann and G. L. Taboada and J. Touriño},
title = {Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C},
journal = {Journal of Supercomputing},
volume = {65},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {10501062},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1122701208431}
}
@article{a.monas20131,
author = {A. Monas and R. Spatschek and C. Hüter and F. Tabatabaei and E. Brener and M. Apel},
title = {Phase field modeling of phase transitions stimulated by Joule heating},
journal = {Journal of Crystal Growth},
volume = {375},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {3948},
OPTnote = {},
OPTkey = {growth models; phasefield; thermoelectric effects; computer simulation; morphological stability},
DOI = {10.1016/j.jcrysgro.2013.04.017}
}
@article{f.k\"ormann20131,
author = {F. Körmann and B. Grabowski and P. Söderlind and M. Palumbo and S. G. Fries and T. Hickel and J. Neugebauer},
title = {Thermodynamic modelling of chromium: strong and weak magnetic coupling},
journal = {Journal of Physics: Condensed Matter},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {425401},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/25/42/425401}
}
@PhDThesis{j.gehrmann20131,
OPTauthor = {J. Gehrmann},
title = {Transferable reduced TB models for elemental Si and N and binary SiN systems},
OPTmonth = {01},
year = {2013},
school = {University of Oxford},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.wang20131,
author = {J. Wang and J. Albina and T. Iwasaki and H. Moriya and Y. Umeno},
title = {Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study},
journal = {Journal of Materials Research},
volume = {28},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {15591566},
OPTnote = {},
OPTkey = {generalized gradient approximation; magnetocrystalline anisotropy; thinfilms; co; metals; fe; ni; surfaces; solids; nickel},
DOI = {10.1557/jmr.2013.149}
}
@article{e.j.mceniry20131,
author = {E. J. McEniry and R. Drautz and G. Madsen},
title = {Environmental tightbinding modelling of nickel and cobalt clusters},
journal = {Journal of Physics: Condensed Matter    },
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {115502},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/25/11/115502}
}
@PhDThesis{s.sampath20131,
OPTauthor = {S. Sampath},
title = {Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo  an abinitio study},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversity Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.olbricht20131,
author = {J. Olbricht and A. Yawny and J. L. Pelegrina and G. Eggeler and V. Yardley},
title = {Characteristics of the stressinduced formation of Rphase in ultrafinegrained NiTi shape memory wire},
journal = {Journal of Alloys and Compounds},
volume = {579},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {249252},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jallcom.2013.06.056}
}
@article{a.koitzsch20131,
author = {A. Koitzsch and T.K. Kim and U. Treske and M. Knupfer and B. Buechner and M. Richter and I. Opahle and R. Follath and E.D. Bauer and J.L. Sarrao},
title = {Banddependent emergence of heavy quasiparticles in CeCoIn$_5$},
journal = {Physical Review B},
volume = {88},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {035124},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.88.035124}
}
@inproceedings{m.sharaf20131,
author = {M. Sharaf and J. Lian and N. Vajragupta and S. Münstermann and W. Bleck and B. Schmaling and A. Ma and A. Hartmaier},
title = {Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels},
OPTbooktitle = {Fatigue of Materials II},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2013},
OPTpages = {243250},
OPTpublisher = {Springer Nature Switzerland AG, Cham (CH)},
OPTnote = {},
OPTkey = {defects; fatigue tests; endurance strength; finite elements; short cracks},
DOI = {10.1007/9783319481050_18}
}
@article{i.steinbach20131,
author = {I. Steinbach},
title = {Why solidification? Why phasefield?},
journal = {JOM  The Journal of The Minerals, Metals & Materials Society (TMS)},
volume = {65},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {10961102},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1183701306815}
}
@MasterThesis{c.schwarze20131,
author = {C. Schwarze},
title = {Grain boundary motion of carbon nanotube reinforced aluminium},
OPTmonth = {01},
year = {2013},
school = {Mechanical Engineering, RuhrUniversity Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{h.r.hajiyani20131,
author = {H. R. Hajiyani and U. Preiss and R. Drautz and T. Hammerschmidt},
title = {Highthroughput ab initio screening of binary solid solutions in olivine phosphates for Liion battery cathodes},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {074004},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/21/7/074004}
}
@PhDThesis{j.drain20131,
OPTauthor = {J. Drain},
title = {Development of magnetic bondorder potentials for Mn and FeMn},
OPTmonth = {01},
year = {2013},
school = {University of Oxford},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{s.bandaru20131,
author = {S. Bandaru},
title = {Oblique angle deposition of TiO$_2$ thin films doped with Nb, W, Fe for solar water splitting},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversit\"at Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.s.schmokel20131,
author = {M. S. Schmokel and L. Bjerg and J. Overgaard and F. K. Larsen and G. Madsen and K. Sugimoto and M. Takata and B. B. Iversen},
title = {Pushing Xray electron densities to the limit: thermoelectric CoSb$_3$},
journal = {Angewandte Chemie  International Edition},
volume = {52},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {15031506},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/anie.201206065}
}
@article{w.song20131,
author = {W. Song and P. Choi and G. Inden and U. Prahl and D. Raabe and W. Bleck},
title = {On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6},
journal = {Metallurgical and Materials Transactions A},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {1},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166101320485}
}
@PhDThesis{m.o.rahim20131,
OPTauthor = {M. O. Rahim},
title = {Untersuchungen zum Einfluss von Kohlen und SauerstoffVerunreinigungen auf das Erm\"udungsverhalten von pseudoelastischen NiTiFormged\"achtnislegierungen},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{m.stratmann20131,
author = {M. Stratmann},
title = {Simulation of vanadium carbides in microalloyed steel},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversity Bochum, Interdisciplinary Centre for Advanced Materials Simulation},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.lian20131,
author = {J. Lian and N. Vajragupta and S. Münstermann},
title = {Micromechanical modeling of damage and failure in dual phase steels},
journal = {Key Engineering Materials},
volume = {554557},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {23692374},
OPTnote = {},
OPTkey = {crystal plasticity;, dp steel; finite element (FE) simulation; localization; microstructure; representative volume element (RVE)},
DOI = {10.4028/www.scientific.net/KEM.554557.2369}
}
@article{u.preiss20131,
author = {U. Preiss and E. Borukhovich and N. Alemayehu and I. Steinbach and F. LaMantia},
title = {A permeation model for the electrochemical interface },
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {074006},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/21/7/074006}
}
@article{n.h.siboni20131,
author = {N. H. Siboni and D. Raabe and F. Varnik},
title = {Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles},
journal = {Physical Review E},
volume = {87},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {030101},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.87.030101}
}
@MasterThesis{v.n.s.ganisetti20131,
author = {V. N. S. Ganisetti},
title = {Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum},
OPTmonth = {01},
year = {2013},
school = {RuhrUniversit\"at Bochum, ICAMS, MMM, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{u.preiss20131,
author = {U. Preiss and G. Steinfeld and H. Scherer and A. M. T. Erle and B. Benkmil and A. Kraft and I. Krossing},
title = {Fluorinated weakly coordinating anions  [M(hfip)$_6$]– (M = Nb, Ta): syntheses, structural characterizations and computations},
journal = {ZAAC  Journal of Inorganic and General Chemistry},
volume = {19},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {714721},
OPTnote = {},
OPTkey = {weakly coordinating anions; niobium; tantalum; lithium; silver; density funcional calculations},
DOI = {10.1002/zaac.201300027}
}
@article{w.song20131,
author = {W. Song and J. von Appen and P. Choi and R. Dronskowski and D. Raabe},
title = {Atomicscale investigation of ε and \theta precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations},
journal = {Acta Materialia},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {75827590},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2013.08.051}
}
@article{j.zhang20131,
author = {J. Zhang and A. Hartmaier and Y. Wei and Y. Yan and T. Sun},
title = {Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {16},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/21/6/065001}
}
@article{d.g.pettifor20131,
author = {D. G. Pettifor and B. Seiser and R. Margine and A. Kolmogorov and R. Drautz},
title = {Size versus electronic factors in transition metal carbide and TCP phase stability},
journal = {Philosophical Magazine},
volume = {93},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {39073924},
OPTnote = {},
OPTkey = {},
DOI = {10.1080/14786435.2013.771824}
}
@article{s.m\"unstermann20131,
author = {S. Münstermann and J. Lian and N. Vajragupta},
title = {Evaluation of the cold formability of multiphase steels by damage mechancis approaches},
journal = {Materials Testing},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {628635},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/120.110480}
}
@article{a.katre20131,
author = {A. Katre and R. Drautz and G. Madsen},
title = {Modelling the lattice dynamics in Si$_x$Ge$_1x$ alloys},
journal = {Journal of Physics: Condensed Matter},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {365403},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/25/36/365403}
}
@article{s.mandal20131,
author = {S. Mandal and V. Chikkadi and B. Nienhuis and D. Raabe and P. Schall and F. Varnik},
title = {Singleparticle fluctuations and directional correlations in driven hardsphere glasses},
journal = {Physical Review E},
volume = {88},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {022129},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.88.022129}
}
@PhDThesis{g.d{\'i}azleines20131,
OPTauthor = {G. Díaz Leines},
title = {Pathmetadynamics: A computational study of conformational transitions in proteins.},
OPTmonth = {01},
year = {2013},
school = {University of Amsterdam},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.zhang20131,
author = {L. Zhang and E. V. Danilova and I. Steinbach and D. Medvedev and P. Galenko},
title = {Diffuseinterface modelling of solute trapping in rapid solidification: predictions of the hyperbolic phasefield model and parabolic model with finite interface dissipation},
journal = {Acta Materialia},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {4155–4168},
OPTnote = {},
OPTkey = {rapid solidification; phasefield models; nonequilibrium; segregation; solute trapping},
DOI = {10.1016/j.actamat.2013.03.042}
}
@article{j.lian20131,
author = {J. Lian and M. Sharaf and F. Archie and S. Münstermann},
title = {A hybrid approach for modelling of plasticity and failure behaviour of advanced highstrength steel sheets},
journal = {International Journal of Damage Mechanics},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {188218},
OPTnote = {},
OPTkey = {},
DOI = {10.1177/1056789512439319}
}
@article{t.kr\"uger20131,
author = {T. Krüger and M. Gross and D. Raabe and F. Varnik},
title = {Crossover from tumbling to tanktreadinglike motion in dense simulated suspensions of red blood cells},
journal = {Soft Matter},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {90089015},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C3SM51645H}
}
@article{s.m\"unstermann20131,
author = {S. Münstermann and N. Vajragupta and B. Weisgerber and A. Kern},
title = {A numerical study on the mechanical properties and the processing behaviour of composite high strength steels},
journal = {Materials Testing},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {336344},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/120.110442}
}
@article{i.opahle20131,
author = {I. Opahle and A. Parma and E. J. McEniry and R. Drautz and G. Madsen},
title = {Highthroughput study of the structural stability and thermoelectric properties of transition metal silicides},
journal = {New Journal of Physics},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {105010},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/13672630/15/10/105010}
}
@proceedings{s.mandal20131,
title = {Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations},
OPTbooktitle = {4$^th$ International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings},
OPTvolume = {1518},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {AIP Publisher, New York},
OPTnote = {},
OPTkey = {colloidal glass; jamming; glass transition;},
DOI = {10.1063/1.4794578}
}
@article{m.\v{C}\'{a}k20131,
author = {M. Čák and T. Hammerschmidt and R. Drautz},
title = {Comparison of analytic and numerical bondorder potentials for W and Mo},
journal = {Journal of Physics: Condensed Matter},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {265002},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/25/26/265002}
}
@proceedings{n.vajragupta20131,
title = {The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties},
OPTbooktitle = {MEFORM 2013: Simulation von Umformprozessen},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {TU Freiberg},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@proceedings{20131,
title = {},
OPTbooktitle = {Hybrid particlecontinuum methods in computational material physics},
OPTvolume = {45},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {Juelich},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.m.tahir20131,
author = {A. M. Tahir and R. Janisch and A. Hartmaier},
title = {Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {16},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/21/7/075005}
}
@article{a.behler20131,
author = {A. Behler and N. Teichert and B. Dutta and A. Waske and T. Hickel and A. Auge and A. Hütten and J. Eckert},
title = {Thickness dependent exchange bias in martensitic epitaxial NiMnSn thin films},
journal = {AIP Advances},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {122112},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4849795}
}
@article{s.sampath20131,
author = {S. Sampath and R. Janisch},
title = {Ab initio prediction of the critical thickness of a precipitate},
journal = {Journal of Physics: Condensed Matter},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {355005},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/25/35/355005}
}
@article{m.wegner20131,
author = {M. Wegner and J. Leuthold and M. Peterlechner and D. Setman and M. Zehetbauer and R. Pippan and S. V. Divinski and G. Wilde},
title = {Percolating porosity in ultrafine grained copper processed by high pressure torsion},
journal = {Journal of Applied Physics},
volume = {114},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {183509},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4829705}
}
@article{m.gross20131,
author = {M. Gross and I. Steinbach and D. Raabe and F. Varnik},
title = {Viscous coalescence of droplets: a lattice Boltzmann study},
journal = {Physics of Fluids},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {052101},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4803178}
}
@proceedings{n.vajragupta20131,
title = {The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity},
OPTbooktitle = {Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {CIMNE, Barcelona},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@proceedings{20131,
title = {},
OPTbooktitle = {Hybrid particlecontinuum methods in computational material physics},
OPTvolume = {46},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {Juelich},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{j.jadczak20131,
author = {J. Jadczak and L. Bryja and J. Misiewicz and A. Wojs and M. Potemski and F. Liu and D. R. Yakovlev and M. Bayer and D. Reuter and A. D. Wieck and C. A. Nicoll and I. Farrer and D. A. Ritchie},
title = {Charge conversion of nearly free and impurity bound magnetotrions immersed in 2D electron or hole gas with optically tunable concentration},
OPTbooktitle = {Journal of Physics Conference Series},
OPTvolume = {456},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2013},
OPTpages = {012017},
OPTpublisher = {},
OPTnote = {},
OPTkey = {excitons},
DOI = {10.1088/17426596/456/1/012017}
}
@article{m.s.schm\{}okel20131,
author = {M. S. Schmøkel and L. Bjerg and F. K. Larsen and J. Overgaard and S. Cenedese and M. Christensen and G. Madsen and C. Gatti and E. Nishibori and K. Sugimoto and M. Takata and B. B. Iversen},
title = {Comparative study of Xray charge density data on CoSb$_3$},
journal = {Acta. Cryst. Sect. A},
volume = {69},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {570},
OPTnote = {},
OPTkey = {},
DOI = {10.1107/S0108767313024458}
}
@article{m.gross20131,
author = {M. Gross and F. Varnik},
title = {Interfacial roughening in nonideal fluids: dynamic scaling in the weak and strongdamping regime},
journal = {Physical Review E},
volume = {87},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {022407},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.87.022407}
}
@article{w.beichel20131,
author = {W. Beichel and U. Preiss and B. Benkmil and G. Steinfeld and P. Eiden and A. Kraft and I. Krossing},
title = {Temperature dependent crystal structure analyses and ion volume determinations of organic salts},
journal = {Journal of Inorganic and General Chemistry},
volume = {639},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {2153–2161},
OPTnote = {},
OPTkey = {volumes; organic salts; xray diffraction; thermodynamics},
DOI = {10.1002/zaac.201300246}
}
@article{h.r.hajiyani20131,
author = {H. R. Hajiyani and U. Preiss and R. Drautz and T. Hammerschmidt},
title = {Highthroughput ab initio screening of binary solid solutions in olivine phosphates for Liion battery cathodes},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {074004},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.schablitzki20131,
author = {T. Schablitzki and J. Rogal and R. Drautz},
title = {Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {075008},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/21/7/075008}
}
@article{j.pfetzingmicklich20131,
author = {J. Pfetzing-Micklich and C. Somsen and A. Dlouhy and C. Begau and A. Hartmaier and M. F. Wagner and G. Eggeler},
title = {On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi},
journal = {Acta Materialia},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {602616},
OPTnote = {},
OPTkey = {NiTi, NiAl, Nanoindentation, Pseudoelasticity, Molecular dynamic simulations},
DOI = {10.1016/j.actamat.2012.09.081}
}
@article{d.medvedev20131,
author = {D. Medvedev and F. Varnik and I. Steinbach},
title = {Simulating mobile dendrites in a flow},
journal = {Procedia Computer Science},
volume = {18},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {25122520},
OPTnote = {},
OPTkey = {dendritic solidification; flow; lattice boltzmann equation},
DOI = {10.1016/j.procs.2013.05.431}
}
@proceedings{j.lian20131,
title = {A complete damage model associated with localized and diffuse necking for AHSS Sheet},
OPTbooktitle = {Proceedings of the 6$^th$ Forming Technology Forum},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {TU M\"unchen & ETH Z\"urich},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{c.w.cho20131,
author = {C.-W. Cho and J. Ranke and J. Arning and J. Thöming and U. Preiss and C. Jungnickel and M. Diedenhofen and I. Krossing and S. Stolte},
title = {In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions},
journal = {SAR and QSAR in Environmental Research},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {863882},
OPTnote = {},
OPTkey = {toxicity prediction; ionic liquids; density functional theory; linear free energy relationship; COSMO–RS; quantitative structure–activity relationship},
DOI = {10.1080/1062936X.2013.821092}
}
@article{f.varnik20131,
author = {F. Varnik and A. G. Rios Nogues and M. Gross and I. Steinbach},
title = {Simulation of viscous sintering using the lattice Boltzmann method },
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {025003},
OPTnote = {},
OPTkey = {physics; materials science; crystallography; polymer science; thermodynamics},
DOI = {10.1088/09650393/21/2/025003}
}
@article{r.darvishikamachali20131,
author = {R. Darvishi Kamachali and E. Borukhovich and O. Shchyglo and I. Steinbach},
title = {Solutal gradients in strained equilibrium},
journal = {Philosophical Magazine Letters},
volume = {93},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {680687},
OPTnote = {},
OPTkey = {precipitation; diffusion; transformation strain},
DOI = {10.1080/09500839.2013.847288}
}
@article{m.o.rahim20131,
author = {M. O. Rahim and J. Frenzel and M. Frotscher and J. Pfetzing-Micklich and R. Steegmüller and M. Wohlschlögel and H. Mughrabi and G. Eggeler},
title = {Bending rotation HCF testing of pseudoelastic NiTi shapememory alloys},
journal = {Materialwissenschaft und Werkstofftechnik},
volume = {2013},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {633640},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/mawe.201300118}
}
@proceedings{m.sharaf20131,
title = {Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method},
OPTbooktitle = {Proceedings of the 3$^rd$ International Conference of Engineering Against Failure},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2013},
OPTpublisher = {University of Patras & Hellenic Metallurgical Society},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{j.neugebauer20131,
author = {J. Neugebauer and T. Hickel},
title = {Density functional theory in materials science},
journal = {WIREs Computational Molecular Science},
volume = {3},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {438448},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/wcms.1125}
}
@article{f.farahpour20131,
author = {F. Farahpour and A. Maleknejad and F. Varnik and M. R. Ejtehadi},
title = {Chain deformation in translocation phenomena},
journal = {Soft Matter},
volume = {9},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {27502759},
OPTnote = {},
OPTkey = {chemistry; materials science; physics; polymer science},
DOI = {10.1039/c2sm27416g}
}
@article{t.hammerschmidt20131,
author = {T. Hammerschmidt and A. Bialon and D. G. Pettifor and R. Drautz},
title = {Topologically closepacked phases in binary transitionmetal compounds: matching highthroughput ab initio calculations to an empirical structure map},
journal = {New Journal of Physics},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {115016},
OPTnote = {},
OPTkey = {TCP phases; density functional theory},
DOI = {10.1088/13672630/15/11/115016}
}
@article{m.o.rahim20131,
author = {M. O. Rahim and J. Frenzel and M. Frotscher and J. Pfetzing-Micklich and R. Steegmüller and W. Wohlschlögel and H. Mughrabi and G. Eggeler},
title = {Impurity levels and fatigue lives of pseudoelastic NiTi shape memory alloys},
journal = {Acta Materialia},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {36673686},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2013.02.054}
}
@article{i.steinbach20131,
author = {I. Steinbach},
title = {Phasefield model for microstructure evolution at the mesoscopic scale},
journal = {Annual Review of Materials Research},
volume = {43},
OPTnumber = {},
OPTmonth = {01},
year = {2013},
OPTpages = {89107},
OPTnote = {},
OPTkey = {phasefield; interfaces; diffusion; spinodal decomposition},
DOI = {10.1146/annurevmatsci071312121703}
}
@article{s.mandal20121,
author = {S. Mandal and M. Gross and D. Raabe and F. Varnik},
title = {Heterogeneous shear in hard sphere glasses},
journal = {Physical Review Letters},
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OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {098301},
OPTnote = {},
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DOI = {10.1103/PhysRevLett.108.098301}
}
@article{y.ouyang20121,
author = {Y. Ouyang and X. Tong and C. Li and H. Chen and X. Tao and T. Hickel and Y. Du},
title = {Thermodynamic and physical properties of FeAl and Fe$_3$Al: an atomistic study by EAM simulation},
journal = {Physica B},
volume = {407},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {45304536},
OPTnote = {},
OPTkey = {ironaluminumalloys; abinitio calculations; al alloys; formation energies; defects; b2; metals; enthalpies; transition; system},
DOI = {10.1016/j.physb.2012.08.025}
}
@inbook{a.ma20121,
ALTauthor = {A. Ma and A. Hartmaier},
title = {Scale bridging modeling of plastic deformation and damage initiation in polycrystals},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2012},
OPTpages = {326},
publisher = {InTech, Rijeka, Croatia},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.lopezgalilea20121,
author = {I. Lopez-Galilea and S. Huth and S. G. Fries and N. Warnken and I. Steinbach and W. Theisen},
title = {Microsegregation and secondary phase formation during directional solidification of the singlecrystal Ni based superalloy LEK94},
journal = {Metallurgical and Materials Transactions A},
volume = {43},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {5153–5164},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s116610121327x}
}
@article{j.zhang20121,
author = {J. Zhang and T. Sun and A. Hartmaier and Y. Yan},
title = {Atomistic simulation of the influence of nanomachininginduced deformation on subsequent nanoindentation},
journal = {Computational Materials Science},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {1421},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2012.02.024}
}
@article{f.otto20121,
author = {F. Otto and E. Payton and J. Frenzel and G. Eggeler},
title = {The effectiveness of coincidence site lattice criteria in predicting creep cavitation resistance},
journal = {Journal of Materials Science},
volume = {47},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {29152927},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1085301161241}
}
@article{r.nazarov20121,
author = {R. Nazarov and T. Hickel and J. Neugebauer},
title = {Vacancy formation energies in fcc metals: influence of exchangecorrelation functionals and correction schemes},
journal = {Physical Review B},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {144118},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.85.144118}
}
@article{d.holec20121,
author = {D. Holec and M. Friák and J. Neugebauer and P.H. Mayrhofer},
title = {Trends in the elastic response of binary early transition metal nitrides},
journal = {Physical Review B},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {064101},
OPTnote = {},
OPTkey = {TIALN; mechanicalproperties; singlecrystal; abinitio; phasestability; thinfilms; 1stprinciples calculations; moleculardynamics; thermalproperties; hard coatings},
DOI = {10.1103/PhysRevB.85.064101}
}
@article{v.arima20121,
author = {V. Arima and M. Iurlo and L. Zoli and S. Kumar and M. Piacenza and F. Della Sala and F. Matino and G. Maruccio and R. Rinaldi and F. Paolucci and M. Marcaccio and P.G. Cozzi and A.P. Bramanti},
title = {Toward quantumdot cellular automata units: thiolatedcarbazole linked bisferrocenes},
journal = {Nanoscale},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {813823},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c1nr10988j}
}
@PhDThesis{c.begau20121,
OPTauthor = {C. Begau},
title = {Characterization of crystal defects during molecular dynamics simulations of mechanical deformation},
OPTmonth = {01},
year = {2012},
school = {RuhrUniversit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.steinbach20121,
author = {I. Steinbach and L. Zhang and M. Plapp},
title = {Phasefield model with finite interface dissipation},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {26892701},
OPTnote = {},
OPTkey = {phase transformation; phasefield models; diffusion},
DOI = {10.1016/j.actamat.2012.01.035}
}
@PhDThesis{b.schmaling20121,
OPTauthor = {B. Schmaling},
title = {Determination of plastic material properties on different length scales by indentation techniques and inverse analyses},
OPTmonth = {01},
year = {2012},
school = {Ruhr University of Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{b.reinholz20121,
author = {B. Reinholz and S. Brinckmann},
title = {Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue},
journal = {International Journal of Fatigue},
volume = {41},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {7282},
OPTnote = {},
OPTkey = {defects; fatigue; phase transformation; shapememory alloy},
DOI = {10.1016/j.ijfatigue.2012.01.017}
}
@article{y.s.lin20121,
author = {Y. S. Lin and M. Čák and V. Paidar and V. Vitek},
title = {Why is the slip direction different in different B2 alloys?},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {881888},
OPTnote = {},
OPTkey = {B2 ordered alloys;    slip direction;    dislocations;    \gammaSurface;    elastic anisotropy},
DOI = {10.1016/j.actamat.2011.10.055}
}
@article{l.zhang20121,
author = {L. Zhang and I. Steinbach},
title = {Phasefield model with finite interface dissipation: extension to multicomponent multiphase alloys},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {27022710},
OPTnote = {},
OPTkey = {phase transformation; phasefield models; segregation; thermodynamics},
DOI = {10.1016/j.actamat.2012.02.032}
}
@article{m.gross20121,
author = {M. Gross and F. Varnik},
title = {Critical dynamics of an isothermal compressible nonideal fluid},
journal = {Physical Review E},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {061119},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.86.061119}
}
@article{m.gross20121,
author = {M. Gross and F. Varnik},
title = {Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method},
journal = {Physical Review E},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {056707},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.85.056707}
}
@MasterThesis{d.korbmacher20121,
author = {D. Korbmacher},
title = {Dual scale modeling of hydrogen embrittlement},
OPTmonth = {01},
year = {2012},
school = {RuhrUniversit\"at Bochum, Faculty of Physics and Astronomy},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.bjerg20121,
author = {L. Bjerg and G. Madsen and B. Iversen},
title = {Ab initio calculations of intrinsic point defects in ZnSb},
journal = {Chemistry of Materials},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {2111−2116},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/cm300642t}
}
@incollection{a.hartmaier20121,
ALTauthor = {A. Hartmaier},
title = {Largescale molecular dynamics studies and scalebriding models for deformation and failure of materials},
booktitle = {Hierarchical Methods for Dynamics in Complex Molecular Systems},
OPTvolume = {10},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2012},
OPTpages = {107114},
OPTpublisher = {Forschungszentrum J\"ulich},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.darvishikamachali20121,
author = {R. Darvishi Kamachali and I. Steinbach},
title = {3D phasefield simulation of grain growth: topological analysis versus meanfield approximations},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {27192728},
OPTnote = {},
OPTkey = {grain growth; grain size distribution; phasefield simulation; 3d von neumann; grain shape distribution},
DOI = {10.1016/j.actamat.2012.01.037}
}
@article{u.aydin20121,
author = {U. Aydin and L. Ismer and T. Hickel and J. Neugebauer},
title = {Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles},
journal = {Physical Review B},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {155144},
OPTnote = {},
OPTkey = {intermetallic compounds; transitionmetals; hydrides; embrittlement; solubility; diffusion; pressure; alloys; steels; heats},
DOI = {10.1103/PhysRevB.85.155144}
}
@article{j.zhang20121,
author = {J. Zhang and W. Yujie and S. Tao and A. Hartmaier and Y. Yongda and L. Xiaodong},
title = {Twin boundary spacingdependent friction in nanotwinned copper},
journal = {Physical Review B},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {5},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.85.054109}
}
@article{m.gross20121,
author = {M. Gross and F. Varnik},
title = {Spreading dynamics of nanodrops: A lattice Boltzmann study},
journal = {International Journal of Modern Physics C},
volume = {25},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {7},
OPTnote = {},
OPTkey = {drops; spreading; noise; latticeBoltzmann method},
DOI = {10.1142/S0129183113400196}
}
@article{x.pang20121,
author = {X. Pang and N. Ahmed and R. Janisch and A. Hartmaier},
title = {The mechanical shear behavior of Al single crystals and grain boundaries},
journal = {Journal of Applied Physics},
volume = {112},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {023503},
OPTnote = {},
OPTkey = {ab initio calculations; aluminium; internal stresses; shear strength; slip; stacking faults; tilt boundaries; twist boundaries},
DOI = {10.1063/1.4736525}
}
@article{t.p.klaver20121,
author = {T. P. Klaver and G. Madsen and R. Drautz},
title = {A DFT study of formation energies of FeZnAl intermetallics and solutes},
journal = {Intermetallics},
volume = {31},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {137144},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.intermet.2012.06.017}
}
@article{y.tang20121,
author = {Y. Tang and Y. Du and L. Zhang and X. Yuan and G. Kaptay},
title = {Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy},
journal = {Thermochimica Acta},
volume = {527},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {131142},
OPTnote = {},
OPTkey = {gibbs energy; exponential interaction parameters; thermodynamic stability; all alloys; calphad},
DOI = {10.1016/j.tca.2011.10.017}
}
@article{s.brinckmann20121,
author = {S. Brinckmann and D. K. Mahajan and A. Hartmaier},
title = {A scheme to combine molecular dynamics and dislocation dynamics },
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {20},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {045001},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/20/4/045001}
}
@article{t.hickel20121,
author = {T. Hickel and M. Uijttewaal and A. Al-Zubi and B. Dutta and B. Grabowski and J. Neugebauer},
title = {Ab initiobased prediction of phase diagrams: application to magnetic shape memory alloys},
journal = {Advanced Engineering Materials},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {547561},
OPTnote = {},
OPTkey = {NiMnGa; Ni2MnGa singlecrystals; augmentedwave method; fieldinduced strain; heusler alloys; martensitic structures; structuralproperties; compound Ni2MnGa; entropy change; betaphase},
DOI = {10.1002/adem.201200092}
}
@article{r.fechner20121,
author = {R. Fechner and M. Stratmann and R. Gößling and N. Sverdlova},
title = {The functional role of the ischiopubic membrane for the mechanical loading of the pubis in the domestic fowl (Gallus gallus)},
journal = {Journal of Anatomy},
volume = {222},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {305  312},
OPTnote = {},
OPTkey = {},
DOI = {10.1111/joa.12015}
}
@article{b.schmaling20121,
author = {B. Schmaling and A. Hartmaier},
title = {Determination of plastic material properties by analysis of residual imprint geometry of indentation},
journal = {Journal of Materials Research},
volume = {27},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {21672177},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/jmr.2012.212}
}
@MasterThesis{a.monas20121,
author = {A. Monas},
title = {Modeling of phase change materials for nonvolatile data storage using GPU simulations},
OPTmonth = {01},
year = {2012},
school = {RuhrUniversit\"at Bochum, Faculty of Engineering},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.hickel20121,
author = {T. Hickel and B. Grabowski and F. Körmann and J. Neugebauer},
title = {Advancing density functional theory to finite temperatures: methods and applications in steel design},
journal = {Journal of Physics: Condensed matter},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {053202},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/24/5/053202}
}
@article{n.hatcher20121,
author = {N. Hatcher and G. Madsen and R. Drautz},
title = {DFTbased tightbinding modeling of ironcarbon},
journal = {Physical Review B},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {155115},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.86.155115}
}
@inproceedings{a.k\"oster20121,
author = {A. Köster and A. Ma and A. Hartmaier},
title = {Atomistically informed continuum model for body centered cubic iron},
OPTbooktitle = {Actra Materialia},
OPTvolume = {60},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2012},
OPTpages = {38943901},
OPTpublisher = {Elsevier B. V.},
OPTnote = {},
OPTkey = {Bcc iron; molecular statics simulations; crystal plasticity; nonSchmid constitutive modeling},
DOI = {10.1016/j.actamat.2012.03.053}
}
@article{f.k\"ormann20121,
author = {F. Körmann and A. Dick and B. Grabowski and T. Hickel and J. Neugebauer},
title = {Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron},
journal = {Physical Review B},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {125104},
OPTnote = {},
OPTkey = {phasediagram; gammafe},
DOI = {10.1103/PhysRevB.85.125104}
}
@article{c.h\"uter20121,
author = {C. Hüter and G. Boussinot and E. Brener and R. Spatschek},
title = {Solidification in syntectic and monotectic systems},
journal = {Physical Review E},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {021603},
OPTnote = {},
OPTkey = {eutectic growth; stability; model},
DOI = {10.1103/PhysRevE.86.021603}
}
@article{d.k.mahajan20121,
author = {D. K. Mahajan and A. Hartmaier},
title = {Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations},
journal = {Physical Review E},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {021802},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.86.021802}
}
@article{y.du20121,
author = {Y. Du and J. Rogal and R. Drautz},
title = {Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study},
journal = {Physical Review B},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {174110},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.86.174110}
}
@article{j.zhang20121,
author = {J. Zhang and T. Sun and Y.D. Yan and S. Dong and X.D. Li},
title = {Atomistic investigation of scratchinginduced deformation twinning in nanocrystalline Cu},
journal = {Journal of Applied Physics},
volume = {112},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {073526},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4757937}
}
@article{n.vajragupta20121,
author = {N. Vajragupta and V. Uthaisangsuk and B. Schmaling and S. Münstermann and A. Hartmaier and W. Bleck},
title = {A micromechanical damage simulation of dual phase steels using XFEM},
journal = {Computational Materials Science },
volume = {54},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {271279},
OPTnote = {},
OPTkey = {dual phase steels; representative volume element; damage curve; GTN damage model; extended finiteelement method},
DOI = {10.1016/j.commatsci.2011.10.035}
}
@article{m.schick20121,
author = {M. Schick and B. Hallstedt and A. Glensk and B. Grabowski and T. Hickel and M. Hampl and J. Gröbner and J. Neugebauer and R. Schmid-Fetzer},
title = {Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the MgSi system},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {37},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {7786},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.calphad.2012.02.001}
}
@article{p.s.engels20121,
author = {P. S. Engels and A. Ma and A. Hartmaier},
title = {Continuum simulation of the evolution of dislocation densities during nanoindentation},
journal = {International Journal of Plasticity},
volume = {38},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {159169},
OPTnote = {},
OPTkey = {dislocations; crystal plasticity; elastic–viscoplastic material; finite differences; nanoindentation},
DOI = {10.1016/j.ijplas.2012.05.010}
}
@article{v.chikkadi20121,
author = {V. Chikkadi and S. Mandal and B. Nienhuis and D. Raabe and F. Varnik and P. Schall},
title = {Shearinduced anisotropic decay of correlations in hardsphere colloidal glasses },
journal = {EPL Journal},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {56001},
OPTnote = {},
OPTkey = {structural relaxation; supercooles liquides; moleculardynamics; fluctuations; deformation; temperature; transition; solids; matter; field},
DOI = {10.1209/02955075/100/56001}
}
@article{i.opahle20121,
author = {I. Opahle and G. Madsen and R. Drautz},
title = {High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides},
journal = {Physical Chemistry Chemical Physics},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {16197–16202},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c2cp41826f}
}
@article{p.s\"oderlind20121,
author = {P. Söderlind and B. Grabowski and L. Yang and A. Landa and T. Björkman and P. Souvatzis and O. Eriksson},
title = {Hightemperature phonon stabilization of \gammauranium from relativistic firstprinciples theory},
journal = {Physical Review B},
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {060301},
OPTnote = {},
OPTkey = {totalenergy calculations; crystalstructures; metals; cerium},
DOI = {10.1103/PhysRevB.85.060301}
}
@article{d.psiachos20121,
author = {D. Psiachos and T. Hammerschmidt and R. Drautz},
title = {Abinitio study of the interaction of H with substitutional solute atoms in alphaFe: trends across the transitionmetal series},
journal = {Computational Materials Science},
volume = {65},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {235238},
OPTnote = {},
OPTkey = {iron; hydrogen; defect interaction; density functional theory},
DOI = {10.1016/j.commatsci.2012.06.020}
}
@article{c.begau20121,
author = {C. Begau and J. Hua and A. Hartmaier},
title = {A novel approach to study dislocation density tensors and latticerotation patterns in atomistic simulations},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {711722},
OPTnote = {},
OPTkey = {Dislocations;Indentation and hardness;Numerical algorithms},
DOI = {doi:10.1016/j.jmps.2011.12.005}
}
@article{l.zhu20121,
author = {L. Zhu and M. Friák and A. Dick and B. Grabowski and T. Hickel and F. Liot and D. Holec and A. Schlieter and U. Kühn and J. Eckert and Z. Ebrahimi and H. Emmerich and J. Neugebauer},
title = {Firstprinciples study of the thermodynamic and elastic properties of eutectic FeTi alloys},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {15941602},
OPTnote = {},
OPTkey = {nanostructuredendrite composite; totalenergy calculations; wave basisset; abinitio; mechanicalproperties; electronicstructure; enhanced plasticity; intermetallic compounds; phasestability; microstructure},
DOI = {10.1016/j.actamat.2011.11.046}
}
@article{y.du20121,
author = {Y. Du and L. Zhang and S.L. Cui and D.D. Zhao and D.D. Liu and W.B. Zhang and W. Sun and W.Q. Jie},
title = {Atomic mobilities and diffusivities in Al alloys},
journal = {Science  China  Technological Science},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {306328},
OPTnote = {},
OPTkey = {al alloys; kinetics; atomic mobilities; diffusion; dictra; fristprinciples calculation; phasefield simulation},
DOI = {10.1007/s1143101146926}
}
@inproceedings{t.hammerschmidt20121,
author = {T. Hammerschmidt and B. Seiser and M. Čák and R. Drautz and D. G. Pettifor},
title = {Structural stability of topologically closepacked phases: understanding experimental trends in terms of the electronic structure},
OPTbooktitle = {Superalloys 2012},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2012},
OPTpages = {135142},
OPTpublisher = {TMS (The Minerals, Metals and Materials Society)},
OPTnote = {},
OPTkey = {TCP phases; density functional theory; bond order potential; structure maps},
DOI = {}
}
@article{c.w.cho20121,
author = {C.W. Cho and C. Jungnickel and S. Stolte and U. Preiss and J. Arning and J. Ranke and I. Krossing and J. Thöming},
title = {Determination of LFER descriptors of 30 cations of ionic liquids—progress in understanding their molecular interaction potentials},
journal = {ChemPhysChem},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {780–787},
OPTnote = {},
OPTkey = {hplc; hydrogen bonding; ionic interactions; ionic liquids; linear free energy relationship},
DOI = {10.1002/cphc.201100872}
}
@inproceedings{b.seiser20121,
author = {B. Seiser and T. Hammerschmidt and R. Drautz and D. G. Pettifor},
title = {TCP phase stability in Nibased superalloys},
OPTbooktitle = {Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.'},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2012},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{o.shchyglo20121,
author = {O. Shchyglo and U. Salman and A. Finel},
title = {Martensitic phase transformations in Ni–Tibased shape memory alloys: The Landau theory},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {6784–6792},
OPTnote = {},
OPTkey = {Landau functional;  martensitic transformations; shape memory alloys; Ni–Ti},
DOI = {10.1016/j.actamat.2012.08.056}
}
@article{a.k\"oster20121,
author = {A. Köster and A. Ma and A. Hartmaier},
title = {Atomistically informed crystal plasticity model for bodycentered cubic iron},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {3894–3901},
OPTnote = {},
OPTkey = {bcc iron; molecular statics simulations; crystal plasticity; nonSchmid; constitutive modeling},
DOI = {10.1016/j.actamat.2012.03.053}
}
@article{s.sandl\"obes20121,
author = {S. Sandlöbes and M. Friák and S. Zäfferer and A. Dick and Z. Pei and L. Zhu and J. Neugebauer and D. Raabe},
title = {The relation between ductility and stacking fault energies in Mg and MgY alloys},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {30113021},
OPTnote = {},
OPTkey = {ultralightweight applications; abinitio calculations; closepacked metals; 1stprinciples calculations; moleculardynamics; hcp metals; magnesium; deformation; twins; slip},
DOI = {10.1016/j.actamat.2012.02.006}
}
@article{l.zhang20121,
author = {L. Zhang and Y. Du and H.H. Xu and J.R. Zhao},
title = {Thermodynamic description of the MnSiZn system},
journal = {Science  China  Technological Science},
volume = {55},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {475483},
OPTnote = {},
OPTkey = {mnsizn alloy system; phase diagram, calphad, liquid miscibility gap},
DOI = {10.1007/s1143101146766}
}
@article{y.gao20121,
author = {Y. Gao and N. Zhou and F. Yang and Y. Cui and L. Kovarik and N. Hatcher and R. Noebe and M. J. Mills and Y. Wang},
title = {Pphase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {15141527},
OPTnote = {},
OPTkey = {Coherent precipitate; elastic interaction; nucleation; aging effect; phasefield simulation},
DOI = {10.1016/j.actamat.2011.11.043}
}
@article{j.zhang,y.wei,t.sun,a.hartmaier,etal.20121,
author = {J. Zhang, Y. Wei, T. Sun, A. Hartmaier, et al.},
title = {Twin boundary spacingdependent friction in nanotwinned copper},
journal = {Physical Review B },
volume = {85},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {054109},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.85.054109}
}
@article{f.otto20121,
author = {F. Otto and G. B. Viswanathan and E. Payton and J. Frenzel and G. Eggeler},
title = {On the effect of grain boundary segregation on creep and creep rupture},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {2982–2998},
OPTnote = {},
OPTkey = {creep damage; grain boundary segregation; copper; bismuth; antimony},
DOI = {10.1016/j.actamat.2012.02.004}
}
@article{l.zhang20111,
author = {L. Zhang and I. Steinbach and Y. Du},
title = {Phasefield simulation of diffusion couples in the NiAl system},
journal = {International Journal of Materials Research},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {371380},
OPTnote = {},
OPTkey = {NiAl diffusion couple; interdiffusion; phasefield simulation; precipitation; rafting},
DOI = {10.3139/146.110493}
}
@inproceedings{p.kucharczyk20111,
author = {P. Kucharczyk and M. Sharaf and S. Münstermann},
title = {Influence of microstructure on fatigue crack growth in structural steel},
OPTbooktitle = {26. Aachener Stahlkolloquium 2011},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2011},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{p.wang20111,
author = {P. Wang and J. Zhao and Y. Du and H. Xu and T. Gang and J. Fen and L. Zhang and C. He and S. Liu and H. Ouyang},
title = {Experimental investigation and thermodynamic calcualtion of the FeMgMn and FeMgNi systems},
journal = {International Journal of Materials Research},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {616},
OPTnote = {},
OPTkey = {femgmn and femgni phase doagrams; thermodynamic calcualtion; xray diffraction; scanning electron microscopy with energydispersive xray analysis; electron probe microanalysis},
DOI = {10.3139/146.110442}
}
@article{b.grabowski20111,
author = {B. Grabowski and T. Hickel and J. Neugebauer},
title = {Formation energies of point defects at finite temperatures},
journal = {Physica Status Solidi B},
volume = {248},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {1295–1308},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.201046302}
}
@article{p.m\"ullerbuschbaum20111,
author = {P. Müller-Buschbaum and D. Magerl and R. Hengstler and J.-F. Moulin and V. Körstgens and A. Diethert and J. Perlich and S.V. Roth and M. Burghammer and C. Riekel and M. Gross and F. Varnik and P. Uhlmann and M. Stamm and J. M. Feldkamp and C. G. Schroer},
title = {Structure and flow of droplets on solid surfaces},
journal = {Journal of Physics: Condensed Matter},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {184111},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/23/18/184111}
}
@article{b.seiser20111,
author = {B. Seiser and R. Drautz and D. G. Pettifor},
title = {TCP phase predictions in Nibased superalloys: Structure maps revisited},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {749763},
OPTnote = {},
OPTkey = {Nibased superalloys; topologically closepacked phases;  newPHACOMP; CALPHAD; structure map},
DOI = {doi:10.1016/j.actamat.2010.10.013}
}
@article{f.k\"ormann20111,
author = {F. Körmann and A. Dick and T. Hickel and J. Neugebauer},
title = {Role of spin quantization in determining the thermodynamic properties of magnetic transition metals},
journal = {Physical Review B},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {165114},
OPTnote = {},
OPTkey = {iron; systems},
DOI = {10.1103/PhysRevB.83.165114}
}
@inproceedings{j.lian20111,
author = {J. Lian and N. Vajragupta and S. Münstermann and W. Bleck},
title = {On application of a damage plasticity model to sheet metal forming of DP steel},
OPTbooktitle = {Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2011},
OPTpages = {901906},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {F. Varnik and M. Gross and N. Moradi and G. Zikos and P. Uhlmann and P. Müller-Buschbaum and D. Magerl and D. Raabe and I. Steinbach and M. Stamm},
title = {Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations},
journal = {Journal of Physics: Condensed Matter},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {184112},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/23/18/184112}
}
@article{n.moradi20111,
author = {N. Moradi and F. Varnik and I. Steinbach},
title = {Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates},
journal = {Europhysics Letters},
volume = {95},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {44003},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/95/44003}
}
@article{p.uhlmann20111,
author = {P. Uhlmann and F. Varnik and P. Truman and G. Zikos and J.-F. Moulin and P. Müller-Buschbaum and M. Stamm},
title = {Microfluidic emulsion separationsimultaneous separation and sensing by multilayer nanofilm structures},
journal = {Journal of Physics: Condensed Matter},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {184123},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/23/18/184123}
}
@article{m.gross20111,
author = {M. Gross and N. Moradi and G. Zikos and F. Varnik},
title = {Shear stress in nonideal fluid lattice Boltzmann simulations},
journal = {Physical Review E},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {17701},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.83.017701}
}
@article{m.fri\'{a}k20111,
author = {M. Friák and T. Hickel and F. Körmann and A. Udyansky and A. Dick and J. von Pezold and D. Ma and O. Kim and W. A. Counts and M. Sob and T. Gebhardt and D. Music and J. Schneider and D. Raabe and J. Neugebauer},
title = {Determining the elasticity of materials employing quantummechanical approaches: from the electronic ground state to the limits of materials stability},
journal = {Steel Research International},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {86100},
OPTnote = {},
OPTkey = {ab initio; elasticity, magnetism; stability; strength},
DOI = {10.1002/srin.201000264}
}
@article{i.steinbach20111,
author = {I. Steinbach and M. Plapp},
title = {Pearlite revisited},
journal = {Continuum Mechanics and Thermodynamics},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {09351175},
OPTnote = {},
OPTkey = {phase transformation kinetics; phasefield simulation; diffusion; eutectic/eutectoid transformation},
DOI = {10.1007/s001610110204y}
}
@article{a.bialon20111,
author = {A. Bialon and T. Hammerschmidt and R. Drautz and S. Shah and R. Margine and A. Kolmogorov},
title = {Possible routes for synthesis of new boronrich FeB and Fe$_1x$Cr$_x$B$_4$ compounds},
journal = {Applied Physics Letters},
volume = {98},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {081901(13)},
OPTnote = {},
OPTkey = {steels; density functional theory},
DOI = {10.1063/1.3556564}
}
@article{e.j.mceniry20111,
author = {E. J. McEniry and G. Madsen and J. Drain and R. Drautz},
title = {Tightbinding simulation of transitionmetal alloys},
journal = {Journal of Physics: Condensed Matter},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {276004},
OPTnote = {},
OPTkey = {sigmaphase; bond; Fe},
DOI = {10.1088/09538984/23/27/276004}
}
@MasterThesis{r.schultz20111,
author = {R. Schultz},
title = {Mesoscalemodelling of pine tree nanowires},
OPTmonth = {01},
year = {2011},
school = {RuhrUniversit\"at Bochum, Faculty of Physics and Astronomy},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{k.a.fichthorn20111,
author = {K. A. Fichthorn and Y. Tiwary and T. Hammerschmidt and P. Kratzer and M. Scheffler},
title = {Analytic manybody potential for GaAs(001) homoepitaxy: Bulk and surface properties},
journal = {Physical Review B},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {195328},
OPTnote = {},
OPTkey = {semiconductors; empirical potentials},
DOI = {10.1103/PhysRevB.83.195328}
}
@article{u.preiss20111,
author = {U. Preiss and W. Beichel and A. M. T. Erle and Y. U. Paulechka and I. Krossing},
title = {Is universal, simple melting point prediction possible?},
journal = {ChemPhysChem},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {2959–2972},
OPTnote = {},
OPTkey = {calorimetry; computational chemistry; ionic liquids; melting point; thermodynamics},
DOI = {10.1002/cphc.201100522}
}
@article{t.gebhardt20111,
author = {T. Gebhardt and D. Music and M. Ekholm and I. Abrikosov and L. Vitos and A. Dick and T. Hickel and J. Neugebauer and J. Schneider},
title = {The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys},
journal = {Journal of Physics: Condensed Matter},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {246003},
OPTnote = {},
OPTkey = {stackingfault energy; c alloys; highstrength; magneticstructures; disordered alloys; trip/twip steels; gamma; 1stprinciples; antiferromagnetism; transformation},
DOI = {10.1088/09538984/23/24/246003}
}
@article{a.abbasi20111,
author = {A. Abbasi and A. Dick and T. Hickel and J. Neugebauer},
title = {Firstprinciples investigation of the effect of carbon on the stacking fault energy of Fe–C alloys},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {30413048},
OPTnote = {},
OPTkey = {stacking fault energy; iron; carbon; alloy; extended defect},
DOI = {10.1016/j.actamat.2011.01.044}
}
@article{a.dick20111,
author = {A. Dick and F. Körmann and T. Hickel and J. Neugebauer},
title = {Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations},
journal = {Physical Review B},
volume = {84},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {125101},
OPTnote = {},
OPTkey = {FeC system; transitionmetal carbides; temperaturedependence; earths core; GPA; 1stprinciples; equation; carbon; state; iron},
DOI = {10.1103/PhysRevB.84.125101}
}
@article{m.palumbo20111,
author = {M. Palumbo and T. Abe and S. G. Fries and A. Pasturel},
title = {Firstprinciples approach to phase stability for a ternary σ phase: Application to CrNiRe},
journal = {Physical Review B},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {144109},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.83.144109}
}
@inbook{t.b\"ohme20111,
ALTauthor = {T. Böhme and T. Hammerschmidt and R. Drautz and T. Pretorius},
title = {Closing the gap between nano and macroscale: Atomic interactions vs. macroscopic materials behavior},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2011},
OPTpages = {129164},
publisher = {InTech, Rijeka, Croatia},
OPTnote = {},
OPTkey = {density functional theory; bond order potentials},
DOI = {}
}
@article{f.otto20111,
author = {F. Otto and J. Frenzel and G. Eggeler},
title = {On the influence of small quantities of Bi and Sb on the evolution of microstructure during swaging and heat treatments in copper},
journal = {Journal of Alloys and Compounds},
volume = {509},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {40734080},
OPTnote = {},
OPTkey = {Copper; Bismuth; Antimony; Rotary swaging; Microstructure; Thermomechanical processing},
DOI = {10.1016/j.jallcom.2010.12.178}
}
@article{d.peter20111,
author = {D. Peter and F. Otto and T. Depka and P. Nörtershäuser and G. Eggeler},
title = {High temperature test rig for inert atmosphere miniature specimen creep testing},
journal = {Materialwissenschaft und Werkstofftechnik},
volume = {42},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {493499},
OPTnote = {},
OPTkey = {creep testing; inert gas atmosphere; miniature creep specimens; elementary deformation and damage processes},
DOI = {10.1002/mawe.201100682}
}
@article{m.siewert20111,
author = {M. Siewert and M. Gruner and A. Dannenberg and A. Chakrabarti and H. Herper and M. Wuttig and S. Barman and S. Singh and A. Al-Zubi and T. Hickel and J. Neugebauer and M. Gillessen and R. Dronskowski and P. Entel},
title = {Designing shapememory Heusler alloys from firstprinciples},
journal = {Applied Physics Letters},
volume = {99},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {191904},
OPTnote = {},
OPTkey = {density functional theory; free energy; gallium alloys; JahnTeller effect; manganese alloys; Monte Carlo methods; nickel alloys; phase diagrams; platinum alloys; shape memory effects; tin alloys},
DOI = {10.1063/1.3655905}
}
@article{j.zhao20111,
author = {J. Zhao and Y. Du and L. Zhang and A. Wang and L. Zhou and D. Zhao and J. Liang},
title = {Thermodynamic assessment of the SnSr system supported by firstprinciples calculations},
journal = {Thermochimica Acta},
volume = {529},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {7479},
OPTnote = {},
OPTkey = {snsr phase diagram; calphad; firstpriniples calculation; miedeama model; stoichiometric compound},
DOI = {10.1016/j.tca.2011.11.026}
}
@article{c.w.cho20111,
author = {C.-W. Cho and U. Preiss and C. Jungnickel and S. Stolte and J. Arning and J. Ranke and A. Klamt and I. Krossing and J. Thöming},
title = {Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFTcalculated LFER parameters to understand molecular interactions in solution},
journal = {The Journal of Physical Chemistry B},
volume = {115},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {60406050},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/jp200042f}
}
@article{l.ferrighi20111,
author = {L. Ferrighi and G. Madsen and B. Hammer},
title = {Selfconsistent metageneralized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces},
journal = {Journal of Chemical Physics},
volume = {135},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {084704},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.3624529}
}
@MasterThesis{m.pouya20111,
author = {M. Pouya},
title = {LatticeBoltzmann simulation of GrayScott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation},
OPTmonth = {01},
year = {2011},
school = {RuhrUniversit\"at Bochum, Faculty of Science and Engineering},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{f.otto20111,
author = {F. Otto and J. Frenzel and G. Eggeler},
title = {On the evolution of microstructure in oxygenfree high conductivity copper during thermomechanical processing using rotary swaging},
journal = {International Journal of Materials Research},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {363370},
OPTnote = {},
OPTkey = {abnormal graingrowth; oligocrystalline incoloyma956; annealing behavior; singlecrystals; size dependence; bulk cu; recrystallization; texture; deformation; recovery},
DOI = {10.3139/146.110501}
}
@article{j.pfetzingmicklich20111,
author = {J. Pfetzing-Micklich and S. Brinckmann and S.J. Dey and F. Otto and A. Hartmaier and G. Eggeler},
title = {Microshear deformation of pure copper},
journal = {Materialwissenschaft und Werkstofftechnik},
volume = {42},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {219223},
OPTnote = {},
OPTkey = {shear deformation; slip system; nanoindentation; copper; focused ion beam machining},
DOI = {10.1002/mawe.201100715}
}
@article{m.fri\'{a}k20111,
author = {M. Friák and T. Hickel and B. Grabowski and L. Lymperakis and A. Udyansky and A. Dick and D. Ma and F. Roters and L. Zhu and A. Schlieter and U. Kühn and Z. Ebrahimi and R. Lebensohn and D. Holec and J. Eckert and H. Emmerich and D. Raabe and J. Neugebauer},
title = {Methodological challenges in combining quantummechanical and continuum approaches for materials science applications},
journal = {European Physical Journal Plus},
volume = {126},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {101},
OPTnote = {},
OPTkey = {abinitio calculations; ultralightweight applications; nanostructuredendrite composite; ideal tensilestrength; finiteelementmethod; embeddedatom method; phasefield models; elastic properties; crystal plasticity; thermodynamic properties},
DOI = {10.1140/epjp/i2011111012}
}
@article{m.a.lodes20111,
author = {M. A. Lodes and A. Hartmaier and M. Göken and K. Durst},
title = {Influence of dislocation density on the popin behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {42644273},
OPTnote = {},
OPTkey = {nanoindentation; atomic force microscopy; molecular dynamics; dislocations},
DOI = {10.1016/j.actamat.2011.03.050}
}
@article{n.masquelier20111,
author = {N. Masquelier and H. Zapolsky and W. Lefebvre and S. G. Fries and R. Patte and P. Pareige},
title = {Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phasefield simulations and atomprobe tomography},
journal = {Solide State Phenomena},
volume = {172174},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {869874},
OPTnote = {},
OPTkey = {AlZrTi Alloy, Coarsening, PhaseField Models},
DOI = {10.4028/www.scientific.net/SSP.172174.869}
}
@article{u.preiss20111,
author = {U. Preiss and S.P. Verevkin and T. Koslowski and I. Krossing},
title = {Going full circle: Phasetransition thermodynamics of ionic liquids},
journal = {Chemistry  A European Journal},
volume = {17},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {65086517},
OPTnote = {},
OPTkey = {computational chemistry; dissociation; ionic liquids; phase transitions; solvation; vaporization},
DOI = {10.1002/chem.201003150}
}
@article{l.bjerg20111,
author = {L. Bjerg and G. Madsen and B. Iversen},
title = {Enhanced thermoelectric properties in zinc antimonides},
journal = {Chemistry of Materials},
volume = {23},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {39073914},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/cm201271d}
}
@article{g.madsen20111,
author = {G. Madsen and E. J. McEniry and R. Drautz},
title = {Optimized orthogonal tightbinding basis: Application to iron},
journal = {Physical Review B},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {184119},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.83.184119}
}
@article{e.hristova20111,
author = {E. Hristova and R. Janisch and R. Drautz and A. Hartmaier},
title = {Solubility of carbon in \alphairon under volumetric strain and close to the \Sum5(310)[001] grain boundary: Comparison of DFT and empirical potential methods},
journal = {Computational Materials Science},
volume = {50},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {10881096},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2010.11.006}
}
@article{i.lopezgalilea20111,
author = {I. Lopez-Galilea and S. Huth and S. G. Fries and I. Steinbach and W. Theisen},
title = {Simulation of the external pressure influence on the microstructural evolution of a single crystal Nibased superalloy},
journal = {Advanced Materials Research},
volume = {278},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {247252},
OPTnote = {},
OPTkey = {hot isostatic pressing (hip), microstructure evolution, nibase superalloy, phasefield method},
DOI = {10.4028/www.scientific.net/AMR.278.247}
}
@article{y.liu20111,
author = {Y. Liu and L. Zhang and Y. Du and G. Sheng and J. Wang and D. Liang},
title = {Atomic mobilities, zeroflux planes and flux reversals in fcc Cu–Fe–Ni alloys},
journal = {International Journal of Materials Research},
volume = {35},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {376383},
OPTnote = {},
OPTkey = {diffusion; mability; fcc cufeni alloys; calphad},
DOI = {10.1016/j.calphad.2011.04.006}
}
@article{i.steinbach20111,
author = {I. Steinbach and O. Shchyglo},
title = {Phasefield modelling of microstructure evolution in solids: Perspectives and challenges},
journal = {Current Opinion in Solid State and Materials Science},
volume = {15},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {8792},
OPTnote = {},
OPTkey = {Phasefield; Solidstate transformation},
DOI = {10.1016/j.cossms.2011.01.001}
}
@article{n.a.w.holzwarth20111,
author = {N. A. W. Holzwarth and N. D. Lepley and Y. Du},
title = {Computer modeling of lithium phosphate and thiophosphate electrolyte materials},
journal = {Journal of Power Sources},
volume = {196},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {68706876},
OPTnote = {},
OPTkey = {Solid electrolyte; computer modeling; lithium phosphate; lithium thiophosphate},
DOI = {10.1016/j.jpowsour.2010.08.042}
}
@article{r.drautz20111,
author = {R. Drautz and D. G. Pettifor},
title = {Valencedependent analytic bondorder potential for magnetic transition metals},
journal = {Physical Review B},
volume = {84},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {214114},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.84.214114}
}
@article{c.begau20111,
author = {C. Begau and A. Hartmaier and E.P. George and G.M. Pharr},
title = {Atomistic processes of dislocation generation and plastic deformation during nanoindentation},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {934942},
OPTnote = {},
OPTkey = {Dislocations; Molecular dynamics simulations; Nanoindentation; Cu single crystal; Dislocation analysis},
DOI = {10.1016/j.actamat.2010.10.016}
}
@article{j.vonpezold20111,
author = {J. von Pezold and L. Lymperakis and J. Neugebauer},
title = {Hydrogenenhanced local plasticity at dilute bulk H concentrations: The role of HH interactions and the formation of local hydrides},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {29692980},
OPTnote = {},
OPTkey = {Hydrogen embrittlement; Modeling; Monte Carlo technique; Ab initio electron theory},
DOI = {10.1016/j.actamat.2011.01.037}
}
@article{b.grabowski20111,
author = {B. Grabowski and P. Söderlind and T. Hickel and J. Neugebauer},
title = {Temperaturedriven phase transitions from first principles including all relevant excitations: the fcctobcc transition in Ca},
journal = {Physical Review B},
volume = {84},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {214107},
OPTnote = {},
OPTkey = {totalenergy calculations; augmentedwave method; thermalexpansion; electrongas; basisset; metals; semiconductors; elements; calcium; state},
DOI = {10.1103/PhysRevB.84.214107}
}
@article{m.prechtel20111,
author = {M. Prechtel and P. Leiva-Ronda and R. Janisch and A. Hartmaier and G. Leugering and P. Steinmann and M. Stingl},
title = {Simulation of fracture in heterogeneous elastic materials with cohesive zone models},
journal = {International Journal of Fracture},
volume = {168},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {1529},
OPTnote = {},
OPTkey = {},
DOI = {10.1007/s107040109552z}
}
@article{w.guo20111,
author = {W. Guo and I. Steinbach and C. Somsen and G. Eggeler},
title = {On the effect of superimposed external stresses on the nucleation and growth of Ni$_4$Ti$_3$ particles: A parametric phase field study},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {32873296},
OPTnote = {},
OPTkey = {Multiphase field; Shape memory alloy; Ni4Ti3; precipitation; Applied stress; Diffusion},
DOI = {10.1016/j.actamat.2011.02.002}
}
@article{w.gong20111,
author = {W. Gong and L. Zhang and H. Wei and C. Zhou},
title = {Phase equilibria, diffusion growth and diffusivities in NiAlPt system using Pt/\betaNiAl diffusion couples},
journal = {Progress in Natural Science: Materials International},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {221226},
OPTnote = {},
OPTkey = {platinum group; nickel aluminides; phase equilibria; thermodynamic; diffusion},
DOI = {}
}
@proceedings{a.monas20111,
title = {Funktionsweise und Einfl\"usse auf die mobile Ultrasonic Contact Impedance (UCI)H\"artepr\"ufung},
OPTbooktitle = {Prakt. Met. Sonderband},
OPTvolume = {43},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2011},
OPTpublisher = {WerkstoffInformationsgesellschaft mbH, Frankfurt},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{d.psiachos20111,
author = {D. Psiachos and T. Hammerschmidt and R. Drautz},
title = {Ab initio study of the modification of elastic properties of alphairon by hydrostatic strain and by hydrogen interstitials},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {42554263},
OPTnote = {},
OPTkey = {steels; density functional theory},
DOI = {10.1016/j.actamat.2011.03.041}
}
@article{y.du20111,
author = {Y. Du and T. J. Lenosky and R. G. Hennig and S. Goedecker and J. W. Wilkins},
title = {Energy landscape of silicon tetrainterstitials using an optimized classical potential},
journal = {Physica Status Solidi B},
volume = {248},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {2050–2055},
OPTnote = {},
OPTkey = {Defects;embedded atom model; interatomic potentials;   interstitials; ion implantation; silicon},
DOI = {10.1002/pssb.201147137}
}
@article{x.pang20111,
author = {X. Pang and Z.Q. Liu and S.Q. Wang and J.K. Shang},
title = {Firstprinciples calculations of doped elements on electromigration of Bi},
journal = {The Chinese Journal of Nonferrous Metals},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {875},
OPTnote = {},
OPTkey = {firstprinciples calculation; electromigration; SnBi leadfree solder; elemental doping},
DOI = {}
}
@article{b.eidel20111,
author = {B. Eidel},
title = {Crystal plasticity finiteelement analysis versus experimental results of pyramidal indentation into (001) fcc single crystal},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {17611771},
OPTnote = {},
OPTkey = {Crystal plasticity; Micromechanical modeling; Indentation; Anisotropy; Ni alloys},
DOI = {10.1016/j.actamat.2010.11.042}
}
@article{a.udyansky20111,
author = {A. Udyansky and J. von Pezold and A. Dick and J. Neugebauer},
title = {Orientational ordering of interstitial atoms and martensite formation in dilute Febased solid solutions},
journal = {Physical Review B},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {184112},
OPTnote = {},
OPTkey = {stressinduced interaction; totalenergy calculations; augmentedwave method; elastic free energy; transitionmetals; bcc solutions; alphairon; basisset; constants; alloys},
DOI = {10.1103/PhysRevB.83.184112}
}
@article{o.dezellus20111,
author = {O. Dezellus and R. Arroyave and S. G. Fries},
title = {Thermodynamic modelling of the AgCuTi ternary system},
journal = {International Journal of Materials Research},
volume = {03},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {286294},
OPTnote = {},
OPTkey = {Calphad; braze alloys; phase diagramm; AgCuTi},
DOI = {10.3139/146.110472}
}
@inproceedings{w.song20111,
author = {W. Song and U. Prahl and W. Bleck and K. Mukherjee},
title = {Phasefield simulations of baintic phase transformation in 100Cr6},
OPTbooktitle = {TMS 2011  140th Annual Meeting and Exhibition},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2011},
OPTpages = {417425},
OPTpublisher = {},
OPTnote = {},
OPTkey = {microstructure evolution, phasefield, bainite, interface mobility},
DOI = {}
}
@article{y.peng20111,
author = {Y. Peng and Y. Du and L. Zhang and C. Sha and S. Liu and F. Zheng and D. Zhao and X. Yuan and L. Chen},
title = {Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {35},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {533–541},
OPTnote = {},
OPTkey = {c–la system; c–ce system; c–pr system; phase diagram; thermodynamic modeling},
DOI = {10.1016/j.calphad.2011.09.002}
}
@article{m.lodes20111,
author = {M. Lodes and A. Hartmaier and M. Göken and K. Durst},
title = {Influence of dislocation density on the popin behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {42644273},
OPTnote = {},
OPTkey = {nanoindentation; atomic force microscopy; molecular dynamics; dislocations},
DOI = {10.1016/j.actamat.2011.03.050}
}
@article{n.moradi20111,
author = {N. Moradi and M. Gross and F. Varnik and G. Zikos and I. Steinbach},
title = {Morphologies of small droplets on patterned hydrophobic substrates},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {19},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {45005},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/19/4/045005}
}
@article{t.hammerschmidt20111,
author = {T. Hammerschmidt and G. Madsen and J. Rogal and R. Drautz},
title = {From electrons to materials},
journal = {Physica Status Solidi B  Basic Solid State Physics},
volume = {248},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {2213},
OPTnote = {},
OPTkey = {bondorder potentials; density functional theory; rareevent dynamics; tightbinding method},
DOI = {10.1002/pssb.201147121}
}
@article{x.pang20111,
author = {X. Pang and Z.Q. Liu and S.Q. Wang and J.K. Shang},
title = {Effects of Bi segregation on the tensile properties of Cu/Cu$_3$Sn(100) interface},
journal = {Microelectronics Reliability},
volume = {51},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {23305},
OPTnote = {},
OPTkey = {ab initio calculations; adhesion; bismuth; copper; copper alloys; density functional theory; fracture; interface phenomena; segregation; tensile strength; tin alloys},
DOI = {10.1016/j.microrel.2011.04.012}
}
@article{w.guo20111,
author = {W. Guo and R. Spatschek and I. Steinbach},
title = {An analytical study of the static state of multijunctions in a multiphase field model},
journal = {Physica D},
volume = {240},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {382388},
OPTnote = {},
OPTkey = {multiphase field; young’s law; static equilibrium; free energy; heterogeneous nucleation},
DOI = {10.1016/j.physd.2010.09.014}
}
@article{s.brinckmann20111,
author = {S. Brinckmann and R. Sivanesapillai and A. Hartmaier},
title = {On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper},
journal = {International Journal of Fatigue},
volume = {33},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {13691375},
OPTnote = {},
OPTkey = {dislocations;  fatigue; annihilation; vacancy},
DOI = {10.1016/j.ijfatigue.2011.05.004}
}
@article{s.g.ayodele20111,
author = {S. G. Ayodele and F. Varnik and D. Raabe},
title = {Lattice Boltzmann study of pattern formation in reactiondiffusion systems},
journal = {Physical Review E},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {14},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevE.83.016702}
}
@inproceedings{w.song20111,
author = {W. Song and U. Prahl and W. Bleck},
title = {Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6},
OPTbooktitle = {26. Aachener Stahlkolloquium 2011},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2011},
OPTpages = {2935},
OPTpublisher = {},
OPTnote = {},
OPTkey = {atom probe; high resolution TEM; bainite},
DOI = {}
}
@article{s.cui20111,
author = {S. Cui and W. Zhang and L. Zhang and H. Xu and Y. Du},
title = {Assessment of atomic mobilities in fcc CuNiZn alloys},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {35},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {231241},
OPTnote = {},
OPTkey = {atomic mobilities; dictra; diffusion coefficience; diffusion path; fcc alagzn alloys},
DOI = {10.1016/j.calphad.2010.10.002}
}
@article{n.ahmed20111,
author = {N. Ahmed and A. Hartmaier},
title = {Mechanisms of grain boundary softening and strainrate sensitivity in deformation of ultrafinegrained metals at high temperatures},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {43234334},
OPTnote = {},
OPTkey = {dislocation dynamics; polycrystals; plasticity; diffusion; modeling},
DOI = {10.1016/j.actamat.2011.03.056}
}
@article{m.gross20111,
author = {M. Gross and R. Adhikari and M. E. Cates and F. Varnik},
title = {Modelling thermal fluctuations in nonideal fluids with the lattice Boltzmann method},
journal = {Philosophical Transactions of The Royal Society A},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {2274–2282},
OPTnote = {},
OPTkey = {lattice Boltzmann method; nonideal fluids; thermal noise; fluctuation–dissipation theorem},
DOI = {10.1098/rsta.2011.0091}
}
@article{r.margine20111,
author = {R. Margine and A. Kolmogorov and M. Reese and M. Mrovec and C. Elsässer and B. Meyer and R. Drautz and D. G. Pettifor},
title = {Development of orthogonal tightbinding models for TiC and TiN systems},
journal = {Physical Review B},
volume = {84},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {155120},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.84.155120}
}
@article{b.seiser20111,
author = {B. Seiser and T. Hammerschmidt and A. Kolmogorov and R. Drautz and D. G. Pettifor},
title = {Theory of structural trends within 4\textit{d} and 5\textit{d}  transition metal topologically closepacked phases},
journal = {Physical Review B},
volume = {83},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {224116},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.83.224116}
}
@article{m.gross20111,
author = {M. Gross and M. E. Cates and F. Varnik and R. Adhikari},
title = {Langevin theory of fluctuations in the discrete Boltzmann equation},
journal = {Journal of Statistical Mechanics: Theory and Experiment},
volume = {03},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {17425468},
OPTnote = {},
OPTkey = {kinetic theory of gases and liquids; lattice Boltzmann methods; computational fluid dynamics;},
DOI = {doi:10.1088/17425468/2011/03/P03030}
}
@inproceedings{w.song20111,
author = {W. Song and U. Prahl and W. Bleck},
title = {Atomic analysis on bainitic reaction in highcarbon steel 100Cr6},
OPTbooktitle = {8$^th$ International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11)},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2011},
OPTpages = {8486},
OPTpublisher = {},
OPTnote = {},
OPTkey = {atom probe; high resolution TEM; CALPHAD; bainite},
DOI = {}
}
@article{c.dai20111,
author = {C. Dai and H.H. Xu and S.Q. Wang and M. Yin and S.L. Cui and L. Zhang and Y. Du and F. Zheng},
title = {Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {35},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {556–561},
OPTnote = {},
OPTkey = {fcc cualfe alloy; interdiffusion coefficient; atomic mobility; diffusion path; electron probe microanalysis},
DOI = {10.1016/j.calphad.2011.10.002}
}
@article{t.kr\"uger20111,
author = {T. Krüger and F. Varnik and D. Raabe},
title = {Particle stress in suspensions of soft objects},
journal = {Philosophical Transactions of The Royal Society A},
volume = {13},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {24142421},
OPTnote = {},
OPTkey = {lattice Boltzmann method; immersed boundary method; haemorheology; apparent viscosity; particle stress; method of planes},
DOI = {10.1098/rsta.2011.0090}
}
@article{y.du20111,
author = {Y. Du and L. Ismer and J. Rogal and T. Hickel and J. Neugebauer and R. Drautz},
title = {Firstprinciples study on the interaction of H interstitials with grain boundaries in \alpha and \gammaFe},
journal = {Physical Review B},
volume = {84},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {144121},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.84.144121}
}
@article{h.zheng20111,
author = {H. Zheng and D. Wu and S. Xue and J. Frenzel and G. Eggeler and Q. Zhai},
title = {Martensitic transformation in rapidly solidified Heusler Ni$_49$Mn$_39$Sn$_12$ ribbons},
journal = {Acta Materialia},
volume = {59},
OPTnumber = {},
OPTmonth = {01},
year = {2011},
OPTpages = {56925699},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2011.05.044}
}
@inproceedings{j.lian20111,
author = {J. Lian and N. Vajragupta and S. Münstermann},
title = {Multiscale modeling of cold formability of DP steel using XFEM and the modified MohrCoulomb criterion},
OPTbooktitle = {Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2011},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{r.hameed20111,
author = {R. Hameed},
title = {Fitting of plasticity parameters based on indentatiotion results},
OPTmonth = {01},
year = {2011},
school = {Ruhr Universit\"at Bochum},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{m.fleck20101,
author = {M. Fleck and C. Hüter and D. Pilipenko and R. Spatschek and E.A. Brener},
title = {Pattern formation during diffusion limited transformations in solids},
journal = {Philosophical Magazine},
volume = {90},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {265286},
OPTnote = {},
OPTkey = {phasefield modeling; boundary integral; diffusion; elasticity; growth; solidstate transformation},
DOI = {10.1080/14786430903193241}
}
@article{l.zhang20101,
author = {L. Zhang and Y. Du and Q. Chen and I. Steinbach and B. Huang},
title = {Atomic mobilities and diffusivities in the fcc, L1$_2$ and B2 phases of the NiAl system},
journal = {International Journal of Materials Research},
volume = {101},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {18625282},
OPTnote = {},
OPTkey = {NiAl system; diffusion; atomic mobility; order/ disorder phenomena; DICTRA},
DOI = {10.3139/146.110428}
}
@article{t.kr\"uger20101,
author = {T. Krüger and F. Varnik and D. Raabe},
title = {Secondorder convergence of the deviatoric stress tensor in the standard BhatnagarGrossKrook lattice Boltzmann method},
journal = {Physical Review E},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {025701},
OPTnote = {},
OPTkey = {lattice boltzmann method; bhatnagargrosskrook; deviatoric stress tensor;},
DOI = {10.1103/PhysRevE.82.025701}
}
@article{j.pesicka20101,
author = {J. Pesicka and A. Aghajani and C. Somsen and A. Hartmaier and G. Eggeler},
title = {How dislocation substructures evolve during longterm creep of a 12\% Cr tempered martensitic ferritic steel},
journal = {Scripta Materialia},
volume = {62},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {353356},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2009.10.037}
}
@article{r.darvishikamachali20101,
author = {R. Darvishi Kamachali and J. Hua and I. Steinbach and A. Hartmaier},
title = {Multiscale simulations on the grain growth process in nanostructured materials},
journal = {International Journal of Materials Research},
volume = {11},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {13321338},
OPTnote = {},
OPTkey = {multiscale simulations; grain growth; nanostructured materials},
DOI = {10.3139/146.110419}
}
@article{m.baricco20101,
author = {M. Baricco and M. Palumbo and E. Pinatel and M. Corno and P. Ugliengo},
title = {Thermodynamic database for hydrogen storage materials},
journal = {Advances in Science and Technology},
volume = {72},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {213218},
OPTnote = {},
OPTkey = {hydrogen storage; ab initio; computational thermodynamics; metallic and complex hydrides},
DOI = {10.4028/www.scientific.net/AST.72.213}
}
@article{y.liu20101,
author = {Y. Liu and D. Liang and J. Zhang},
title = {Thermodynamic Descriptions for the SnTe and PbSnTe Systems },
journal = {Journal of Electronic Materials},
volume = {29},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {246257},
OPTnote = {},
OPTkey = {snte; pbsnte; thermodynamics; calphad; associated solution model},
DOI = {10.1007/s116640090985y}
}
@article{d.medvedev20101,
author = {D. Medvedev},
title = {Lattice Boltzmann model for simulation of the electric breakdown in liquids},
journal = {Procedia Computer Science},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {811818},
OPTnote = {},
OPTkey = {Electric breakdown of liquids; Lattice Boltzmann equation method; Phase transition; Twophase flow},
DOI = {10.1016/j.procs.2010.04.088}
}
@article{b.hallstedt20101,
author = {B. Hallstedt and D. Djurovic and J. von Appen and R. Dronskowski and A. Dick and F. Körmann and T. Hickel and J. Neugebauer},
title = {Thermodynamic properties of cementite (Fe$_3$C)},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {129133},
OPTnote = {},
OPTkey = {CALPHAD; ab initio calculations; cementite (Fe3C); ironcarbon},
DOI = {10.1016/j.calphad.2010.01.004}
}
@article{h.r.chauke20101,
author = {H.R. Chauke and B. Minisini and R. Drautz and D. Nguyen-Manh and P.E. Ngoepe and D. G. Pettifor},
title = {Theoretical investigation of the Pt$_3$Al ground state},
journal = {Intermetallics},
volume = {18},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {417421},
OPTnote = {},
OPTkey = {Intermetallics; miscellanenous; alloy design; phase stability; predictions},
DOI = {10.1016/j.intermet.2009.08.016}
}
@article{y.du20101,
author = {Y. Du and N. A. W. Holzwarth},
title = {Firstprinciples study of LiPON and related solid electrolytes},
journal = {Physical Review B},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {184106},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.81.184106}
}
@article{j.pfetzingmicklich20101,
author = {J. Pfetzing-Micklich and M. F.-X. Wagner and R. Zarnetta and J. Frenzel and G. Eggeler and A. E. Markaki and J. Wheeler and T. W. Clyne},
title = {Nanoindentation of a pseudoelastic NiTiFe shape memory alloy},
journal = {Advanced Engineering Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {1319},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/adem.200900266}
}
@article{j.c.crivello20101,
author = {J. C. Crivello and M. Palumbo and T. Abe and J. M. Joubert},
title = {Ab initio ternary σ phase diagram: The Cr–Mo–Re system},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {487494},
OPTnote = {},
OPTkey = {DFT calculations; ab initio; sigma phase; phase diagram; refractory elements},
DOI = {10.1016/j.calphad.2010.09.002}
}
@article{y.liu20101,
author = {Y. Liu and J. Wang and Y. Du and L. Zhang and D. Liang},
title = {Mobilities and diffusivities in fcc FeX (X = Ag, Au, Cu, Pd and Pt) alloys},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {253262},
OPTnote = {},
OPTkey = {diffusion; mobility; febased fcc alloys; calphad; dictra},
DOI = {10.1016/j.calphad.2010.04.002}
}
@article{f.dellasala20101,
author = {F. Della Sala and E. Fabiano and S. Laricchia and S. D'Agostino and M. Piacenza},
title = {The role of exactexchange in the theoretical description of organicmetal interfaces},
journal = {International Journal of Quantum Chemistry},
volume = {110},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {2162  2172},
OPTnote = {},
OPTkey = {density functional theory; metal cluster; polarizability; selfassembled monolayers; exactexchange},
DOI = {10.1002/qua.22548}
}
@article{l.ismer20101,
author = {L. Ismer and T. Hickel and J. Neugebauer},
title = {Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels},
journal = {Physical Review B},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {094111},
OPTnote = {},
OPTkey = {manganeseiron alloys; stainlesssteels; environment embrittlement; mechanicalproperties; electronicstructure; trip/twip steels; lowtemperatures; fcc iron; fe; behavior},
DOI = {10.1103/PhysRevB.81.094111}
}
@article{t.n.todorov20101,
author = {T. N. Todorov and D. Dundas and E. J. McEniry},
title = {Nonconservative generalized currentinduced forces},
journal = {Physical Review B},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {075416},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.81.075416}
}
@misc{j.enkovaara20101,
OPTauthor = {J. Enkovaara and C. Rostgaard and J. Mortensen and J. Chen and M. Dulak and L. Ferrighi and J. Gavnholt and C. Glinsvad and V. Haikola and H. Hansen and H. Kristoffersen and M. Kuisma and A. Larsen and L. Lehtovaara and M. Ljungberg and O. Lopez-Acevedo and P. Moses and J. Ojanen and T. Olsen and V. Petzold and N. Romero and J. Stausholm and M. Strange and G. Tritsaris and M. Vanin and M. Walter and B. Hammer and H. Hakkinen and G. Madsen and R. Nieminen and J. Norskov and M. Puska and T. Rantala and J. Schiotz and K. Thygesen and K. Jacobsen},
OPTtitle = {Electronic structure calculations with GPAW: A realspace implementation of the projectoraugmented wave method},
OPTmonth = {01},
OPTyear = {2010},
OPThoepublished = {http://www.psik.org/newsletters/News_98/Highlight_98.pdf},
OPTnote = {},
OPTkey = {},
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}
@article{a.n.kolmogorov20101,
author = {A. N. Kolmogorov and S. Shah and E. R. Margine and A. Bialon and T. Hammerschmidt and R. Drautz},
title = {New superconducting and semiconducting FeB compounds predicted with an ab initio evolutionary search},
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OPTnumber = {},
OPTmonth = {01},
year = {2010},
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}
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title = {Analysis of local microstructure after shear creep deformation of a fine grained duplex \gammaTiAl alloy},
journal = {Acta Materialia},
volume = {58},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {64316443},
OPTnote = {},
OPTkey = {itanium aluminides; Shear creep deformation; Transmission electron microscopy; Dislocations; Twinning},
DOI = {10.1016/j.actamat.2010.08.005}
}
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OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {051601},
OPTnote = {},
OPTkey = {Multiphasefield analysis; shortrange forces;  diffuse interfaces;},
DOI = {10.1103/PhysRevE.81.051601}
}
@PhDThesis{n.ahmed20101,
OPTauthor = {N. Ahmed},
title = {Multiscale modeling of deformation of polycrystalline metals},
OPTmonth = {01},
year = {2010},
school = {Faculty of mechanical engineering, RuhrUniversit\"at Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {A. Wang and S.L. Shang and Y. Du and Y. Kong and L. Zhang and L. Chen and D.D. Zhao and Z.K. Liu},
title = {Structural and elastic properties of cubic and hexagonal TiN and AlN from firstprinciples calculations },
journal = {Computational Materials Science},
volume = {48},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {705709},
OPTnote = {},
OPTkey = {titanium nitrogen and aluminides nitrogen; ab into calsulations; mechnical properties},
DOI = {10.1016/j.commatsci.2010.03.014}
}
@PhDThesis{l.zhang20101,
OPTauthor = {L. Zhang},
title = {Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the AlCuFeMnNi system},
OPTmonth = {01},
year = {2010},
school = {Central South University, Changsha, P.R. China},
OPTnote = {},
OPTkey = {phase diagram; thermodynamics diffusion; microstructure evolution; alloys, AlCuFeNi system;},
DOI = {}
}
@article{f.k\"ormann20101,
author = {F. Körmann and A. Dick and T. Hickel and J. Neugebauer},
title = {Rescaled Monte Carlo approach for magnetic systems: ab initio thermodynamics of bcc iron},
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volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {134425},
OPTnote = {},
OPTkey = {spin systems; sign problem; temperature; simulations; fe; ni; co},
DOI = {10.1103/PhysRevB.81.134425}
}
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author = {N. Moradi and F. Varnik and I. Steinbach},
title = {Roughnessgradientinduced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study},
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volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {26006},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/89/26006}
}
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author = {M. Stiemer and A. Groß-Wöhrmann and S. Gladkov and B. Svendsen and R. Spatschek and I. Steinbach},
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OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {498502},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/146.110301}
}
@proceedings{a.shaban20101,
title = {Polycrystalline material deformation modeling with grain boundary sliding and damage accumulation},
OPTbooktitle = {Proceedings of 18th European Conference on Fracture (ECF18)},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2010},
OPTpublisher = {European Structural Integrity Society (ESIS)},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {D. Peter and M. F. Wagner and G. Eggeler},
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journal = {Advanced Engineering Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {447452},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/adem.200900339}
}
@book{b.eidel20101,
ALTauthor = {B. Eidel and A. Hartmaier and P. Gumbsch},
title = {Application of atomistic simulations for the investigation of fracture processes},
OPTvolume = {522},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2010},
publisher = {SpringerVerlag, Stuttgart},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {M. Palumbo and T. Abe and C. Kocer and H. Murakami and H. Onodera},
title = {Ab initio and thermodynamic study of the CrRe system},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {34},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {495503},
OPTnote = {},
OPTkey = {intermetallics; phase diagrams; enthalpy; thermodynamic modelling; ab initio calculations},
DOI = {10.1016/j.calphad.2010.09.003}
}
@article{h.ji20101,
author = {H. Ji and J. Frenzel and Z. Qi and X. Wang and C. Zhao and Z. Zhang and G. Eggeler},
title = {An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity},
journal = {CrystEngComm},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {40594062},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/C0CE00293C}
}
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author = {D. K. Mahajan and R. Estevez and S. Basu},
title = {Ageing and rejuvenation in glassy amorphous polymers},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {58},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {14741488},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jmps.2010.07.015}
}
@article{r.nazarov20101,
author = {R. Nazarov and T. Hickel and J. Neugebauer},
title = {Firstprinciples study of the thermodynamics of hydrogenvacancy interaction in fcc iron},
journal = {Physical Review B},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {224104},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.82.224104}
}
@inproceedings{j.hua20101,
author = {J. Hua and A. Hartmaier},
title = {Development of a method to determine Burgers vectors from atomistic data},
OPTbooktitle = {Journal of Physics: Conference Series},
OPTvolume = {240},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2010},
OPTpages = {012010},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/17426596/240/1/012010}
}
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author = {K. Kassner and R. Spatschek and C. Gugenberger},
title = {Phasefield modeling of surface diffusion},
journal = {International Journal of Materials Research},
volume = {101},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {456461},
OPTnote = {},
OPTkey = {surface diffusion; computational techniques; Phasefield model; tensorial mobility},
DOI = {10.3139/146.110294}
}
@inproceedings{b.schmaling20101,
author = {B. Schmaling and A. Ma and A. Hartmaier},
title = {Transformation induced plasticity modelling based on micromechanical approaches},
OPTbooktitle = {MMM 2010 Conference Proceedings},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2010},
OPTpages = {532535},
OPTpublisher = {MMM},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{s.brookes20101,
author = {S. Brookes and H.-J. Kühn and B. Skrotzki and H. Klingelhöffer and R. Sievert and J. Pfetzing and D. Peter and G. Eggeler},
title = {Axial–torsional thermomechanical fatigue of a near\gamma TiAlalloy},
journal = {Materials Science and Engineering: A},
volume = {527},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {38293839},
OPTnote = {},
OPTkey = {\gamma Titanium aluminide; TNBV5; Thermomechanical fatigue (TMF); Axial–torsional loading; Microstructure},
DOI = {10.1016/j.msea.2010.03.073}
}
@article{d.g.senk20101,
author = {D. G. Senk and S. Stratemeier and B. Böttger and K. Göhler and I. Steinbach},
title = {Modeling of hot ductility during solidification of steel grades in continuous casting  part I},
journal = {Advanced Engineering Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {94100},
OPTnote = {},
OPTkey = {Hot Ductility; Solidification of Steel Grades; Continuous Casting;},
DOI = {10.1002/adem.201000021}
}
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author = {V. Paidar and Y.-S. Lin and M. Čák and V. Vitek},
title = {Why is the slip direction in CuZn and FeAl different than in CoTi?},
journal = {Intermetallics},
volume = {18},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {12851287},
OPTnote = {},
OPTkey = {aluminides; mechanical properties; theory; superdislocations},
DOI = {doi:10.1016/j.intermet.2009.11.015}
}
@article{z.zhang20101,
author = {Z. Zhang and Y. Wang and J. Frenzel},
title = {Ancient technology/novel nanomaterials: casting titanium carbide nanowires},
journal = {CrystEngComm},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {28352840},
OPTnote = {},
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DOI = {10.1039/B925807H}
}
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author = {X. Zeng and A. Hartmaier},
title = {Modeling size effects on fracture toughness by dislocation dynamics},
journal = {Acta Materialia},
volume = {58},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
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OPTnote = {},
OPTkey = {Fracture; Plastic deformation; Grain boundary embrittlement; Micromechanical modelling; Refractory metals},
DOI = {10.1016/j.actamat.2009.09.005}
}
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author = {D. K. Mahajan and B. Singh and S. Basu},
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OPTmonth = {01},
year = {2010},
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}
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author = {M. Fleck and E. A.  Brener and R. Spatschek and B. Eidel},
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journal = {International Journal of Materials Research},
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OPTnumber = {},
OPTmonth = {01},
year = {2010},
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OPTkey = {dendritic growth; elastic effects; solidstate transformations; plasticity},
DOI = {10.3139/146.110295}
}
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year = {2010},
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title = {Influence of crystal anisotropy on elastic deformation and onset of plasticity in nanoindentation: A simulational study},
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OPTnumber = {},
OPTmonth = {01},
year = {2010},
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OPTkey = {},
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@article{b.b\"ottger20101,
author = {B. Böttger and S. Stratmeier and E. Subasic and K. Göhler and I. Steinbach and D. Senk},
title = {Modeling of hot ductility during solidification of steel grades in continuous casting  part II},
journal = {Advanced Engineering Materials},
volume = {12},
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year = {2010},
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OPTnote = {},
OPTkey = {hot ductility; solidification of steel grades; continuous casting},
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}
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author = {V. Paidar and M. Čák and M. Šob and V. Vitek},
title = {Theoretical analysis of dislocation splittings in MoSi$_2$},
journal = {Journal of Physics: Conference Series},
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year = {2010},
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title = {Phase volume fractions and strain measurements in an ultrafinegrained NiTi shapememory alloy during tensile loading},
journal = {Acta Materialia},
volume = {58},
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year = {2010},
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author = {D. K. Mahajan and S. Basu},
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journal = {International Journal of Applied Mechanics},
volume = {2},
OPTnumber = {},
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year = {2010},
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}
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author = {W. Guo and I. Steinbach},
title = {Multiphase field study of the equilibrium state of multijunctions},
journal = {International Journal of Materials Research},
volume = {101},
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OPTmonth = {01},
year = {2010},
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OPTkey = {multiphase field model; Young´s law; mobility; grain growth},
DOI = {10.3139/146.110298}
}
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author = {W. Song and N. Francke and U. Prahl and W. Bleck},
title = {Modeling of bainitic phase transformation in high carbon steel},
OPTbooktitle = {International Conference of Advanced Steels, 2010},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2010},
OPTpages = {115124},
OPTpublisher = {},
OPTnote = {},
OPTkey = {bainitic ferrite; cementite; transformation kinetics; high carbon},
DOI = {}
}
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author = {J. Hua and A. Hartmaier},
title = {Determining Burgers vectors and geometrically necessary dislocation densities from atomistic data},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {18},
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year = {2010},
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journal = {Chemical Physics Letters},
volume = {492},
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year = {2010},
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author = {W. A. Counts and M. Friák and D. Raabe and J. Neugebauer},
title = {Ab initio guided design of bcc ternary MgLiX (X=Ca, Al, Si, Zn, Cu) alloys for ultralightweight applications},
journal = {Advanced Engineering Materials},
volume = {12},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {572576},
OPTnote = {},
OPTkey = {magnesium alloys; 1stprinciples calculations; plasticdeformation; elastic properties; nonbasal slip; electrongas; intermetallics; mechanisms; simulation; schemes},
DOI = {10.1002/adem.200900308}
}
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author = {J. Frenzel and E. George and A. Dlouhy and C. Somsen and M. F.-X. Wagner and G. Eggeler},
title = {Influence of Ni on martensitic phase transformations in NiTi shape memory alloys},
journal = {Acta Materialia},
volume = {58},
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year = {2010},
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author = {J. Stausholm-Møller and H. H. Kristoffersen and B. Hinnemann and G. Madsen and B. Hammer},
title = {DFTU study of defects in bulk rutile TiO$_2$},
journal = {Journal of Chemical Physics},
volume = {133},
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year = {2010},
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author = {M. Gross and R. Adhikari and M. E. Cates and F. Varnik},
title = {Thermal fluctuations in the lattice Boltzmann method for nonideal fluids},
journal = {Physical Review E},
volume = {82},
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year = {2010},
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author = {I. Steinbach and X. Song and A. Hartmaier},
title = {Phasefield model with plastic flow for graingrowth in nanocrystalline material},
journal = {Philosophical Magazine},
volume = {90},
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year = {2010},
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OPTkey = {phasefield; grain growth; nanocrystalline material},
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author = {R. Janisch and N. Ahmed and A. Hartmaier},
title = {Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour},
journal = {Physical Review B},
volume = {81},
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year = {2010},
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author = {J. Rogal and P. G. Bolhuis},
title = {On the efficiency of biased sampling of the multiple state path ensemble},
journal = {Journal of Chemical Physics},
volume = {133},
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year = {2010},
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author = {R. Spatschek and A. Karma},
title = {Amplitude equations for polycrystalline materials with interaction between composition and Stress},
journal = {Physical Review B},
volume = {81},
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year = {2010},
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OPTkey = {polycrystalline materials},
DOI = {10.1103/PhysRevB.81.214201}
}
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author = {P. Elsternová and M. Friák and H. O. Fabritius and L. Lymperakis and T. Hickel and M. Petrov and S. Nikolov and D. Raabe and A. Ziegler and S. Hild and J. Neugebauer},
title = {Ab initio study of thermodynamic, structural, and elastic properties of Mgsubstituted crystalline calcite},
journal = {Acta Biomaterialia},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {45064512},
OPTnote = {},
OPTkey = {Ab initio; Calcite; Stiffening; Mgsubstitution; Elasticity},
DOI = {10.1016/j.actbio.2010.07.015}
}
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author = {M. F.-X. Wagner and S. R. Dey and H. Gugel and J. Frenzel and C. Somsen and G. Eggeler},
title = {Effect of lowtemperature precipitation on the transformation characteristics of Nirich NiTi shape memory alloys during thermal cycling},
journal = {Intermetallics},
volume = {18},
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OPTmonth = {01},
year = {2010},
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DOI = {10.1016/j.intermet.2010.02.048}
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author = {N. Ahmed and A. Hartmaier},
title = {A twodimensional dislocation dynamics model of the plastic deformation of polycrystalline metals},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {58},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {20542064},
OPTnote = {},
OPTkey = {Dislocation dynamics; polycrystals; plasticity; modeling; Taylor hardening; HallPetch hardening},
DOI = {10.1016/j.jmps.2010.09.005}
}
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author = {M. Gross and F. Varnik and D. Raabe and I. Steinbach},
title = {Small droplets on superhydrophobic substrates},
journal = {Physical Review E},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
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OPTnote = {},
OPTkey = {superhydrophobic substrates; wetting properties; technically produced materials},
DOI = {10.1103/PhysRevE.81.051606}
}
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author = {W. Lechner and J. Rogal and J. Juraszek and B. Ensing and P. G. Bolhuis},
title = {Nonlinear reaction coordinate analysis in the reweighted path ensemble},
journal = {Journal of Chemical Physics},
volume = {133},
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OPTmonth = {01},
year = {2010},
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journal = {Intermetallics},
volume = {18},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {11481162},
OPTnote = {},
OPTkey = {B. phase diagram; firstprinciples calculations; B. order/disorder transformations; E. calphad; FeNi},
DOI = {10.1016/j.intermet.2010.02.026}
}
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author = {M. Friák and J. Deges and R. Krein and G. Frommeyer and J. Neugebauer},
title = {Combined ab initio and experimental study of structural and elastic properties of Fe$_3$Albased ternaries},
journal = {Intermetallics},
volume = {18},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {13101315},
OPTnote = {},
OPTkey = {ron aluminides; based on Fe3Al; Elastic properties; Site occupancy; Ab initio calculations},
DOI = {10.1016/j.intermet.2010.02.025}
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author = {R. Zarnetta and R. Takahashi and M. L. Young and A. Savan and Y. Furuya and S. Thienhaus and B. Maaß and M. Rahim and J. Frenzel and H. Brunken and Y. S. Chu and V. Srivastava and R. D. James and I. Takeuchi and G. Eggeler and A. Ludwig},
title = {Identification of quaternary shape memory alloys with nearzero thermal hysteresis and unprecedented functional stability},
journal = {Advanced Functional Materials},
volume = {20},
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year = {2010},
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title = {Modelling nonadiabatic processes using correlated electronion dynamics},
journal = {The European Physical Journal B},
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year = {2010},
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journal = {Journal of Physics: Condensed Matter},
volume = {22},
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OPTmonth = {01},
year = {2010},
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OPTnote = {},
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author = {L. Zhang and Y. Du and I. Steinbach and Q. Chen and B. Huang},
title = {Diffusivities of an AlFeNi melt and their effects on the microstructure during solidification},
journal = {Acta Materialia},
volume = {58},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
OPTpages = {36643675},
OPTnote = {},
OPTkey = {AlFeNi melt; Diffusion; Atomic mobility; Microstructure; Solidification},
DOI = {10.1016/j.actamat.2010.03.002}
}
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author = {J. Rogal and W. Lechner and J. Juraszek and B. Ensing and P. G. Bolhuis},
title = {The reweighted path ensemble},
journal = {Journal of Chemical Physics},
volume = {133},
OPTnumber = {},
OPTmonth = {01},
year = {2010},
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author = {G. Cirmi and D. Brida and A. Gambetta and M. Piacenza and F. Della Sala and L. Favaretto and G. Cerullo and G. Lanzani},
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journal = {Physical Chemistry Chemical Physics},
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OPTmonth = {01},
year = {2010},
OPTpages = {79177923},
OPTnote = {},
OPTkey = {quantum control; excitationenergies; population transfer; thiophene; density; pulses; phase; hexamethylsexithiophene; photoluminescence; spectroscopy},
DOI = {10.1039/c000505c}
}
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author = {M. Friák and J. Neugebauer},
title = {Ab initio study of the anomalous volumecomposition dependence in FeAl alloys},
journal = {Intermetallics},
volume = {18},
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OPTmonth = {01},
year = {2010},
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DOI = {10.1016/j.intermet.2010.03.014}
}
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author = {G. Madsen and L. Ferrighi and B. Hammer},
title = {Treatment of layered structures using a semilocal metaGGA density functional},
journal = {Journal of Physical Chemistry Letters},
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OPTmonth = {01},
year = {2010},
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OPTnote = {},
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DOI = {10.1021/jz9002422}
}
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author = {R. Spatschek and E. A. Brener and A. Karma},
title = {Phase field modeling of crack propagation},
journal = {Philosophical Magazine},
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OPTmonth = {01},
year = {2010},
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OPTnote = {},
OPTkey = {fracture; phasefield modeling; crack branching; sharp interface limit},
DOI = {10.1080/14786431003773015}
}
@PhDThesis{d.peter20101,
OPTauthor = {D. Peter},
title = {Mechanische und mikrostrukturelle Untersuchungen zum ein und zweiachsigen Kriechverhalten hochniobhaltiger \gammaTiAlLegierungen.},
OPTmonth = {01},
year = {2010},
school = {Fakult\"at f\"ur Maschinenbau},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {B. Eidel and A. Stukowski},
title = {A variational formulation of the quasicontinuum method based on energy sampling in clusters},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {57},
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OPTmonth = {01},
year = {2009},
OPTpages = {87108},
OPTnote = {},
OPTkey = {multiscale modeling, atomistic–continuum bridging, quasicontinuum, nanoindentation, dislocation microstructure},
DOI = {10.1016/j.jmps.2008.09.017}
}
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author = {R. Garg and V. Haxha and M. A. Migliorato and A. Hüe and G. P. Srivastava and T. Hammerschmidt},
title = {Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors},
journal = {Microelectronics Journal},
volume = {40},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
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OPTnote = {},
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DOI = {10.1016/j.mejo.2008.06.098}
}
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author = {B. Grabowski and L. Ismer and T. Hickel and J. Neugebauer},
title = {Ab initio up to the melting point: anharmonicity and vacancies in aluminium},
journal = {Physical Review B},
volume = {79},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
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OPTnote = {},
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DOI = {10.1103/PhysRevB.79.134106}
}
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author = {S. G. Ayodele and F. Varnik and D. Raabe},
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journal = {Physical Review E},
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OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {016304, 19},
OPTnote = {},
OPTkey = {channel flow; diffusion; lattice Boltzmann methods; mass transfer; microfluidics; mixing},
DOI = {10.1103/PhysRevE.80.016304}
}
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author = {W. Bleck and K. Imlau and K. Phiu-On},
title = {Gef\"uge und mechanische Eigenschaften von kalt umformbaren St\"ahlen mit TWIP/TRIPEffekt},
OPTbooktitle = {9. Tagung Gef\"uge und Bruch, Leoben},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {125138},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {D. Peter and J. Pfetzing and M.F.-X. Wagner and G. Eggeler},
title = {Microstructural anisotropy, uniaxial and biaxial creep behavior of Ti45Al5Nb0.2B0.2C},
journal = {Materials Science and Engineering: A},
volume = {51011},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {368372},
OPTnote = {},
OPTkey = {gammaTiAl; duplex microstructure; uniaxial creep; shear creep deformation; anisotropy},
DOI = {10.1016/j.msea.2008.10.058}
}
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author = {V. Uthaisangsuk and U. Prahl and W. Bleck},
title = {Failure modeling of multiphase steels using representative volume elements based on real microstructures},
journal = {Procedia Engineering},
volume = {1},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {171176},
OPTnote = {},
OPTkey = {Multiphase steels; Failure; Microstructure; Representative volume elements},
DOI = {10.1016/j.proeng.2009.06.040}
}
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author = {P. Kratzer and T. Hammerschmidt},
title = {Atomic processes in molecular beam epitaxy on strained InAs(137): a densityfunctional theory study},
journal = {Physical Review B},
volume = {80},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {035324},
OPTnote = {},
OPTkey = {density functional theory; semiconductors},
DOI = {10.1103/PhysRevB.80.035324}
}
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author = {A. Udyansky and J. von Pezold and V. N. Bugaev and M. Friák and J. Neugebauer},
title = {Interplay between longrange elastic and shortrange chemical interactions on FeC martensite formation},
journal = {Physical Review B},
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OPTmonth = {01},
year = {2009},
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OPTnote = {},
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DOI = {10.1103/PhysRevB.79.224112}
}
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author = {S. G. Fries and B. Boettger and J. Eiken and I. Steinbach},
title = {Upgrading CALPHAD to microstructure simulation: the phasefield method},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {128134},
OPTnote = {},
OPTkey = {CALPHAD; Microstructure simulation; phasefield method},
DOI = {10.3139/146.110013}
}
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title = {Grain growth simulations including particle pinning using the multiphasefield concept},
OPTbooktitle = {ISIJ International},
OPTvolume = {49},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2009},
OPTpublisher = {Iron Steel Inst Japan Keidanren Kaikan},
OPTnote = {},
OPTkey = {phasefield; particle pinning; abnormal grain growth; inert particles; NbC particles },
DOI = {10.2355/isijinternational.49.1024}
}
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author = {M. Fischer and F. Gerdemann and W. Bleck},
title = {Object based quantitative analysis of complex multiphase microstructures in steel},
OPTbooktitle = {EPD Congress 2009, TMS 2009, San Francisco (CA)},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {101109},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
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author = {V. Uthaisangsuk and U. Prahl and W. Bleck},
title = {Stretchflangeability characterisation of multiphase steel using a microstructure based failure modelling},
journal = {Computational Materials Science},
volume = {45},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {617623},
OPTnote = {},
OPTkey = {Stretchflangeability; Multiphase steel; Representative volume element; Ductile fracture; GursonTvergaardNeedleman model},
DOI = {10.1016/j.commatsci.2008.06.024}
}
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author = {C. Colinet and J. C. Tedenac and S. G. Fries},
title = {Structural stability of intermetallic phases in the Sn Ti system},
journal = {Calphad  Experimental and Computational investigation of intermetallic systems: A Special Issue Dedicated to Prof. Riccardo Ferro},
volume = {33},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {250259},
OPTnote = {},
OPTkey = {TotalEnergy Calculations; AugmentedWave Method; Crystal Structures; HF Intermetallics; BasisSet; TM Tm; Temperature; ZR; BetaTI6SN5; Equilibria},
DOI = {10.1016/j.calphad.2008.08.001}
}
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author = {R. Garg and A. Hüe and V. Haxha and M. A. Migliorato and T. Hammerschmidt and G. P. Srivastava},
title = {Tunability of the piezoelectric fields in strained IIIV semiconductors},
journal = {Applied Physics Letters},
volume = {95},
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OPTmonth = {01},
year = {2009},
OPTpages = {041912,13},
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}
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author = {A. Dick and T. Hickel and J. Neugebauer},
title = {The effect of disorder on the concentrationdependence of stacking fault energies in Fe$_1x$Mn$_x$  A first principles study},
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OPTmonth = {01},
year = {2009},
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}
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author = {I. Steinbach},
title = {Phasefield models in materials science; a tutorial review},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {17},
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OPTmonth = {01},
year = {2009},
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OPTnote = {},
OPTkey = {phasefield models; material science},
DOI = {10.1088/09650393/17/7/073001}
}
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author = {C. Grossmann and J. Frenzel and V. Sampath and T. Depka and G. Eggeler},
title = {Elementary transformation and deformation processes and the cyclic stability of NiTi and NiTiCu shape memory spring actuators},
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OPTnote = {},
OPTkey = {},
DOI = {10.1007/s1166100999582}
}
@article{b.sundman20091,
author = {B. Sundman and I. Ohnuma and N. Dupin and U. R. Kattner and S. G. Fries},
title = {An assessment of the entire AlFe system including DO$_3$ ordering},
journal = {Acta Materialia},
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {28962908},
OPTnote = {},
OPTkey = {calphad; ordering; compound energy formalism; phase diagram; AlFe},
DOI = {10.1016/j.actamat.2009.02.046}
}
@inproceedings{x.guo20091,
author = {X. Guo and W. Bleck and J. Post and M. Groen},
title = {Delayed cracking in metastable austenitic stainless steels and its prediction by FEM simulation},
OPTbooktitle = {Stainless Steel World Conference & Exhibition, Maastricht},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{j.pfetzingmicklich20091,
author = {J. Pfetzing-Micklich and M. F.-X. Wagner and J. Frenzel and C. Somsen and G. Eggeler},
title = {Thermomechanical constraints on pseudoelasticity during nanoindentation of binary and ternary NiTi(Fe) alloys},
OPTbooktitle = {TMS},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {639644},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{a.b\"ohner20091,
author = {A. Böhner and R. Janisch and A. Hartmaier},
title = {Ab initio investigation of diamond coatings on steel },
journal = {Scripta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {504507},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.scriptamat.2008.11.042}
}
@article{a.brener20091,
author = {A. Brener and G. Boussinot and C. Hüter and M. Fleck and D. Pilipenko and R. Spatschek and D. E. Temkin},
title = {Pattern formation during diffusional transformations in the presence of triple junctions and elastic effects},
journal = {Journal of Physics  Condensed Matter},
volume = {21},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {464106, 110},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/21/46/464106}
}
@article{l.lymperakis20091,
author = {L. Lymperakis and M. Friák and J. Neugebauer},
title = {Atomistic calculations on interfaces: bridging the length and time scales},
journal = {The European Physics Journal  Special Topics},
volume = {177},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {4157},
OPTnote = {},
OPTkey = {},
DOI = {10.1140/epjst/e2009011676}
}
@inproceedings{h.meier20091,
author = {H. Meier and C. Haberland and J. Frenzel and R. Zarnetta},
title = {Selective Laser Melting of NiTi shape memory components},
OPTbooktitle = {Innovative Developments in Design and Manufacturing: Advanced Research in Virtual and Rapid Prototyping},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {233238},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {10.1201/9780203859476.ch35}
}
@article{p.armstrong20091,
author = {P. Armstrong and C. Knieke and M. Mackovic and G. Frank and A. Hartmaier and M. Göken and W. Peukert},
title = {Microstructural evolution during deformation of tin dioxide nanoparticles in a comminution process},
journal = {Acta Materialia},
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {3060–3071},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2009.02.049}
}
@inproceedings{m.urban20091,
author = {M. Urban and C. Keul and W. Bleck and G. Hirt},
title = {Highstrength ductile bainitic steel for highstressed forged structural parts},
OPTbooktitle = {Proceedings of the 5$^th$ JSTP International Seminar on Precision Forging, Kyoto},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {163166},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.hickel20091,
author = {T. Hickel and A. Dick and B. Grabowski and F. Körmann and J. Neugebauer},
title = {Steel design from fully parameterfree ab initio computer simulations},
journal = {Steel Research International},
volume = {80},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {48},
OPTnote = {},
OPTkey = {},
DOI = {10.2374/SRI08SP109}
}
@article{h.zheng20091,
author = {H. Zheng and J. Pfetzing-Micklich and J. Frenzel and G. Eggeler},
title = {Nanoindentation of Ti$_50$Ni$_48$Fe$_2$ and Ti$_50$Ni$_40$Cu$_10$ shape memory alloys},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {594602},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/146.110074}
}
@article{a.aghajani20091,
author = {A. Aghajani and F. Richter and C. Somsen and S. G. Fries and I. Steinbach and G. Eggeler},
title = {On the formation and growth of Morich Laves phase particles during longterm creep of a 12\% chromium tempered martensite ferritic steel},
journal = {Scripta Materialia},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {10681071},
OPTnote = {},
OPTkey = {Creep; 12\% Cr steels; Laves phase; Diffusion; Silicon},
DOI = {10.1016/j.scriptamat.2009.08.031}
}
@article{e.torres20091,
author = {E. Torres and A. T. Blumenau and P. U. Biedermann},
title = {The role of gold adatoms in selfassembled monolayers of thiol on Au(111)},
journal = {International Journal of Quantum Chemistry},
volume = {109},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {3466  3472},
OPTnote = {},
OPTkey = {thiol gold selfassembled monolayers; DFT;  binding site;  surface reconstruction;  gold adatoms},
DOI = {10.1002/qua.22055}
}
@article{y.liu20091,
author = {Y. Liu and L. Zhang and Y. Du and D. Liang},
title = {Ferromagnetic ordering and mobility endmembers for impurity diffusion in bcc Fe},
journal = {CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry},
volume = {33},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {732736},
OPTnote = {},
OPTkey = {calphad; mobility; impurity diffusion; ferromagnetic ordering; dictra},
DOI = {10.1016/j.calphad.2009.09.007}
}
@article{m.apel20091,
author = {M. Apel and S. Benke and I. Steinbach},
title = {Virtual dilatometer curves and effective Young’s modulus of a 3D multiphase structure calculated by the phasefield method},
journal = {Computational Materials Science},
volume = {45},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {589592 },
OPTnote = {},
OPTkey = {phasefield method; effective elastic constants; austenite–ferrite transformation; dilatometer},
DOI = {10.1016/j.commatsci.2008.07.007}
}
@inproceedings{v.uthaisangsuk20091,
author = {V. Uthaisangsuk and U. Prahl and W. Bleck},
title = {Microstructure based failure analysis of multiphase steels using damage mechanics modeling},
OPTbooktitle = {TMS 2009, 138$^th$ Annual Meeting & Exhibition, Supplemental Proceedings, Materials Characterization, Computation and Modeling},
OPTvolume = {2},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {335343},
OPTpublisher = {},
OPTnote = {},
OPTkey = {multiphase steel; representative volume element; damage mechanics},
DOI = {}
}
@article{f.varnik20091,
author = {F. Varnik and K. Binder},
title = {Multiscale modelling of polymers at interfaces},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {14941502},
OPTnote = {},
OPTkey = {condensed Matter; soft condensed matter},
DOI = {10.3139/146.110209}
}
@article{e.torres20091,
author = {E. Torres and A. T. Blumenau and P. U. Biedermann},
title = {Mechanism for phase transitions and vacancy island formation in alkylthiol/Au(111)selfassembled monolayers based on adatom and vacancyinduced reconstructions},
journal = {Physical Review B},
volume = {79},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {075440, 16},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.79.075440}
}
@article{y.liu20091,
author = {Y. Liu and D. Liang and L. Zhang},
title = {Thermodynamic Descriptions for the SnTe and PbSnTe Systems},
journal = {Journal of Electronic Materials},
volume = {39},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {246257},
OPTnote = {},
OPTkey = {snte; pbsnte; thermodynamics; calphad; associated solution model},
DOI = {10.1007/s116640090985y}
}
@article{j.imlau20091,
author = {J. Imlau and W. Bleck and S. Zaefferer},
title = {Comparison of damage development depending on the local microstructure in low alloyed AlTRIPSteels, IF steel and a DP steel},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {584593},
OPTnote = {},
OPTkey = {TRIPsteel; damage; void nucleation; crack growth; mechanical properties},
DOI = {10.3139/146.110062}
}
@proceedings{s.p.brookes20091,
title = {Multiaxial thermomechanical fatigue of a neargamma TiAlalloy},
OPTbooktitle = {Advanced Materials Research},
OPTvolume = {59},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2009},
OPTpublisher = {TransTech Publications LTD, Laublsrutistr. 24, CH8717 StafaZurich, Switzerland},
OPTnote = {},
OPTkey = {gammatitanium aluminide; thermomechanical fatigue; axialtorsional loading},
DOI = {10.4028/www.scientific.net/AMR.59.283}
}
@article{m.gross20091,
author = {M. Gross and F. Varnik and D. Raabe},
title = {Fall and rise of small droplets on rough hydrophobic substrates},
journal = {Europhysics Letters},
volume = {88},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {26002, 16},
OPTnote = {},
OPTkey = {},
DOI = {10.1209/02955075/88/26002}
}
@article{i.steinbach20091,
author = {I. Steinbach},
title = {Pattern formation in constrained dendritic growth with solutal buoyancy},
journal = {Acta Materialia},
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {26402645},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2009.02.004}
}
@article{t.hammerschmidt20091,
author = {T. Hammerschmidt and R. Drautz and D. G. Pettifor},
title = {Atomistic modelling of materials with bondorder potentials},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {14791487},
OPTnote = {},
OPTkey = {bond order potentials},
DOI = {10.3139/146.110207}
}
@article{a.saeedakbari20091,
author = {A. Saeed-Akbari and J. Imlau and U. Prahl and W. Bleck},
title = {Derivation and variation in compositiondependent stacking fault energy maps based on subregular solution model in highmanganese steels},
journal = {Metallurgical and Materials Transactions A},
volume = {40A},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {30763090},
OPTnote = {},
OPTkey = {USTENITIC STAINLESSSTEELS; SI) TRIP/TWIP STEELS; MS TEMPERATURE; MN TWIP STEELS; MECHANICALPROPERTIES; MARTENSITICTRANSFORMATION; GRAINSIZE; DRIVINGFORCE; TENSILE PROPERTIES; ALLOYING ELEMENTS},
DOI = {10.1007/s1166100900508}
}
@proceedings{d.peter20091,
title = {Grainboundary sliding in a TiAl alloy with finegrained duplex microstructure during 750 degrees C creep},
OPTbooktitle = {Materials Science and Engineering A Structural Materials Properties Microstructure and Processing},
OPTvolume = {51011},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2009},
OPTpublisher = {Elsevier Science SA, PO BOX 564, 1001 Lausanne, Switzerland},
OPTnote = {},
OPTkey = {gamma titanium aluminide; finegrained duplex microstructure; creep; grainboundary sliding},
DOI = {10.1016/j.msea.2008.11.071}
}
@article{y.chen20091,
author = {Y. Chen and T. Hammerschmidt and D. G. Pettifor and J.-X. Shang and Y. Zhang},
title = {Influence of vibrational entropy on structural stability of NbSi and MoSi systems at elevated temperatures},
journal = {Acta Materialia},
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = { 26572664 },
OPTnote = {},
OPTkey = { Transition metal silicides;  Ab initio electron theory; Phase transformations;  Elastic behavior},
DOI = {10.1016/j.actamat.2009.02.014}
}
@article{s.ayodele20091,
author = {S. Ayodele and F. Varnik and D. Raabe},
title = {Transverse diffusive mixing of solutes in pressure driven microchannels: a Lattice Boltzmann study of the scaling laws},
journal = {La Houille Blanche, International Water Journal},
volume = {6},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {93  100},
OPTnote = {},
OPTkey = {},
DOI = {10.1051/lhb/2009085}
}
@article{p.k.galenko20091,
author = {P. K. Galenko and S. Reutzel and D. M. Herlach and S. G. Fries and I. Steinbach and M. Apel},
title = {Dendritic solidification in undercooled NiZrAl melts: experiments and modeling},
journal = {Acta Materialia},
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {61666175},
OPTnote = {},
OPTkey = {dendrite; solidification; diffusion; undercooling; alloy},
DOI = {10.1016/j.actamat.2009.08.043}
}
@article{b.eidel20091,
author = {B. Eidel},
title = {Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research  the Quasicontinuum method},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {15031512},
OPTnote = {},
OPTkey = {multiscale modelling; quasicontinuum; nanoindentation; dislocation microstructure; surface effects},
DOI = {10.3139/146.110208}
}
@article{j.rudnizki20091,
author = {J. Rudnizki and B. Zeislmair and U. Prahl and W. Bleck},
title = {Gef\"ugesimulation beim HochtemperaturEinsatzh\"arten},
journal = {HTM  Journal of Heat Treatment and Materials},
volume = {64},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {176185},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inbook{t.hammerschmidt20091,
ALTauthor = {T. Hammerschmidt and R. Drautz},
title = {Bondorder potentials for bridging the electronic to atomistic modelling hierarchies},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2009},
OPTpages = {229246},
publisher = {John von Neumann Institute for Computing, J\"ulich},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@MasterThesis{c.kords20091,
author = {C. Kords},
title = {Leistungssteigerung beim trochoiden Fr\"asen durch Optimierung der mikroskopischen und makroskopischen Eingriffsbedingungen},
OPTmonth = {01},
year = {2009},
school = {RWTH Aachen},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{n.warnken20091,
author = {N. Warnken and D. Ma and A. Drevermann and R. C. Reed and S. G. Fries and I. Steinbach},
title = {Phasefield modelling of ascast microstructure evolution in nickelbased superalloys},
journal = {Acta Materialia},
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {58625875},
OPTnote = {},
OPTkey = {Multicomponentsolidification; Directional solidification; Homogenisation/solutionisation; phasefield models; Nickel alloys},
DOI = {10.1016/j.actamat.2009.08.013}
}
@proceedings{j.vonappen20091,
title = {SFB 761  Stahl ab initio: Quantenmechanisch gef\"uhrtes Design neuer Eisenbasiswerkstoffe},
OPTbooktitle = {Jahresmagazin Ingenieurwissenschaften},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2009},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{w.a.counts20091,
author = {W. A. Counts and M. Friák and D. Raabe and J. Neugebauer},
title = {Using ab initio calculations in designing bcc Mg–Li alloys for ultralightweight applications},
journal = {Acta Materialia},
volume = {57 },
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {6976},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.actamat.2008.08.037}
}
@article{l.ferrighi20091,
author = {L. Ferrighi and B. Hammer and G. Madsen},
title = {2D3D transition for cationic and anionic gold clusters: A kinetic energy density functional study},
journal = {Journal of the American Chemical Society},
volume = {131},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {1060510609},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/ja903069x}
}
@article{g.j.schmitz20091,
author = {G. J. Schmitz and U. Prahl},
title = {Toward a virtual platform for materials processing},
journal = {JOM  Journal of the Minerals, Metals and Materials Society},
volume = {61},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {1923},
OPTnote = {},
OPTkey = {microstructure; growth; model},
DOI = {10.1007/s1183700900640}
}
@article{t.kr\"uger20091,
author = {T. Krüger and F. Varnik and D. Raabe},
title = {Shear stress in lattice Boltzmann simulations},
journal = {Physical Review E},
volume = {79},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {046704, 114},
OPTnote = {},
OPTkey = {channel flow; compressibility; compressible flow; convergence; flow simulation; laminar flow; lattice Boltzmann methods; Mach number; Poiseuille flow; shear flow},
DOI = {10.1103/PhysRevE.79.046704}
}
@article{f.k\"ormann20091,
author = {F. Körmann and A. Dick and T. Hickel and J. Neugebauer},
title = {Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations},
journal = {Physical Review B},
volume = {79},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {184406184411},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.79.184406}
}
@article{s.s.khan20091,
author = {S. S. Khan and N. Hort and J. Eiken and I. Steinbach and S. Schmauder},
title = {Numerical determination of heat distribution and castability simulations of as cast MgAl alloys},
journal = {Advanced Engineering Materials},
volume = {11},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {162168},
OPTnote = {},
OPTkey = {AluminiumAlloys},
DOI = {10.1002/adem.200800269}
}
@proceedings{w.bleck20091,
title = {Highstrength steels for car bodies},
OPTbooktitle = {Proceedings of the 2009 International Symposium on Automobile Steel, Dalian, China.},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2009},
OPTpublisher = {Metallurgical Industry Press, Peking},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.janisch20091,
author = {R. Janisch and C. Elsässer},
title = {Interstitial impurities at grain boundaries in metals: insight from atomistic calculations},
journal = {International Journal of Materials Research},
volume = {100},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {14881493},
OPTnote = {},
OPTkey = {},
DOI = {10.3139/146.110206}
}
@article{p.suwanpinij20091,
author = {P. Suwanpinij and J. Rudnizki and U. Prahl and W. Bleck},
title = {Investigation of the effect of deformation on gamma to alpha phase transformation kinetics in hotrolled dual phase steel by phase field approach},
journal = {Steel Research International},
volume = {80},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {606622},
OPTnote = {},
OPTkey = {dual phase steel; \gamma\alpha phase transformation; phasefield modelling},
DOI = {10.2374/SRI09SP047}
}
@article{g.ziegenhain20091,
author = {G. Ziegenhain and A. Hartmaier and H. M. Urbassek},
title = {Pair vs manybody potentials: influence on elastic and plastic behavior in nanoindentation of fcc metals},
journal = {Journal of the Mechanics and Physics of Solids },
volume = {57},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {1514–1526 },
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.jmps.2009.05.011}
}
@article{m.a.uijttewaal20091,
author = {M. A. Uijttewaal and T. Hickel and J. Neugebauer and M. E. Gruner and P. Entel},
title = {Understanding the phase transitions of the Ni$_2$MnGa magnetic shape memory system from first principles},
journal = {Physical Review Letters},
volume = {102},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {035702, 14},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevLett.102.035702}
}
@inproceedings{d.gosslar20091,
author = {D. Gosslar and R. Günther and C. Hartig and R. Bormann and J. Zollinger and I. Steinbach},
title = {Grain refinement of \gammaTiAl alloys by inoculation},
OPTbooktitle = {Material Research Society Symposium Proceedings},
OPTvolume = {1128},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {1128U0302},
OPTpublisher = {Materials Research Society},
OPTnote = {},
OPTkey = {},
DOI = {10.1557/PROC1128U0302}
}
@article{r.spatschek20091,
author = {R. Spatschek and C. Gugenberger and E. A. Brener},
title = {Effective elastic moduli in solids with high density of cracks},
journal = {Physical Review B},
volume = {80},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {144106, 18},
OPTnote = {},
OPTkey = {cracks, elastic moduli},
DOI = {10.1103/PhysRevB.80.144106}
}
@inproceedings{w.bleck20091,
author = {W. Bleck},
title = {Quantum mechanics guided design of new Fe based materials},
OPTbooktitle = {Proceedings of the Workshop on High Mn Steels, Pohang},
OPTvolume = {1},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2009},
OPTpages = {139},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{v.uthaisangsuk20091,
author = {V. Uthaisangsuk and U. Prahl and W. Bleck},
title = {Characterisation of formability behaviour of multiphase steels by micromechanical modelling},
journal = {International Journal of Fracture},
volume = {157},
OPTnumber = {},
OPTmonth = {01},
year = {2009},
OPTpages = {5569},
OPTnote = {},
OPTkey = {ultiphase steel; microstructure; fracture mechanisms; representative volume element; GTN damage model},
DOI = {10.1007/s1070400993294}
}
@article{f.k\"ormann20081,
author = {F. Körmann and A. Dick and B. Grabowski and B. Hallstedt and T. Hickel and J. Neugebauer},
title = {Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic and magnetic contributions},
journal = {Physical Review B},
volume = {78},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {033102,14},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.78.033102 }
}
@inproceedings{w.bleck20081,
author = {W. Bleck and F. Gerdemann},
title = {Improved mechanical properties by control of bainite transformation},
OPTbooktitle = {ThermoMechanical Simulation and Processing of Steels, 2nd International Conference SimPro},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {1223},
OPTpublisher = {},
OPTnote = {},
OPTkey = {Bainite Microstructures, Classification Scheme, Quantitative Microstructure Analysis, Retained Austenite, Mechanical Properties},
DOI = {}
}
@proceedings{t.hammerschmidt20081,
title = {Modelling topologically closepacked phases in superalloys: Valencedependent bondorder potentials based on abinitio calculations},
OPTbooktitle = {Superalloys},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2008},
OPTpublisher = {The Metals, Minerals and Materials Society, Warrendale},
OPTnote = {},
OPTkey = {Bondorder potential; topologically closepacked phase; ReW},
DOI = {}
}
@article{d.lencer20081,
author = {D. Lencer and M. Salinga and B. Grabowski and T. Hickel and J. Neugebauer and M. Wuttig},
title = {A map for phasechange materials},
journal = {Nature Materials},
volume = {7},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {972978},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/nmat2330}
}
@article{f.otto20081,
author = {F. Otto and J. Frenzel and G. Eggeler},
title = {Strukturbildungsprozesse bei der thermomechanischen Behandlung von Kupfer durch Rundkneten},
journal = {Metall},
volume = {62},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {612},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{m.fischer20081,
author = {M. Fischer and F. Gerdemann and W. Bleck and A. Schwedt},
title = {Objektbasierte quantitative Analyse von komplexen Mikrostrukturen in St\"ahlen},
OPTbooktitle = {Fortschritte in der Metallographie, Vortragstexte der 42. MetallographieTagung},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {243248},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.hickel20081,
author = {T. Hickel and M. Uijttewaal and B. Grabowski and J. Neugebauer},
title = {Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys},
journal = {Journal of Physics: Condensed Matter},
volume = {20},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = { 064219},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/20/6/064219}
}
@inproceedings{f.gerdemann20081,
author = {F. Gerdemann and M. Fische and C. Keul and B. Zeislmair and W. Bleck},
title = {Charakterisierung von bainitischen St\"ahlen},
OPTbooktitle = {Werkstofftechnik, Tagungsband zum 23. Aachener Stahlkolloquium “Stahl – ein exzellenter Werkstoff"},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {185195},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{t.hickel20081,
author = {T. Hickel and M. Uijttewaal and B. Grabowski and J. Neugebauer},
title = {Determination of symmetry reduced structures by a softphonon analysis in Ni$_2$MnGa},
OPTbooktitle = {Materials Research Society Symposium Proceedings},
OPTvolume = {1050},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {1050BB0302},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inproceedings{f.gerdemann20081,
author = {F. Gerdemann and C. Keul and W. Bleck},
title = {Bainitumwandlung in St\"ahlen mit mittlerem Kohlenstoffgehalt},
OPTbooktitle = {Simulation von Umformprozessen, MEFORM},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {5064},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.qin20081,
author = {T. Qin and R. Drautz and D. G. Pettifor},
title = {Equation of state for transition metals},
journal = {Physical Review B},
volume = {77},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {220103,14},
OPTnote = {},
OPTkey = {totalenergy calculations; highpressure equations; augmentedwave method; universal equation; groundstate; basisset; features; solids; bands},
DOI = {10.1103/PhysRevB.77.220103 }
}
@article{b.boettger20081,
author = {B. Boettger and M. Apel and J. Eiken and P. Schaffnit and I. Steinbach},
title = {Phasefield simulation of solidification and solidstate transformations in multicomponent steels},
journal = {Steel Research International},
volume = {79},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {608616},
OPTnote = {},
OPTkey = {phasefield; simulation; microstructure; thermodynamics; multicomponent; multiphase; steel; casting; nucleation; diffusion; solidification; calphad},
DOI = {10.2374/SRI08SP021792008608}
}
@article{l.ismer20081,
author = {L. Ismer and J. Ireta and J. Neugebauer},
title = {Firstprinciples freeenergy analysis of helix stability:  The origin of the low entropy in \pi helices},
journal = {Journal of Physical Chemistry B},
volume = {112 },
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {41094112},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/jp077728n}
}
@inproceedings{j.imlau20081,
author = {J. Imlau and W. Bleck and S. Zaefferer},
title = {Crack development in dependence of the local microstructure in AlTrip steels},
OPTbooktitle = {New developments on metallurgy and applications of high strength steels},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@proceedings{m.tanaka20081,
title = {Crack tip dislocations and its shielding effect},
OPTbooktitle = {Materials Science Forum},
OPTvolume = {561565},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2008},
OPTpublisher = {},
OPTnote = {},
OPTkey = {silicon, stress accommodation, dislocation dynamics, infrared photoelasticity},
DOI = {}
}
@article{j.imlau20081,
author = {J. Imlau and W. Bleck and S. Zaefferer and N. Warnken and A. Drevermann and D. Ma and S. G. Fries and I. Steinbach},
title = {Development of a simulation approach to microstructure evolution during solidification and homogenization using the phasefield method},
journal = {Superalloys},
volume = {},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {951960},
OPTnote = {},
OPTkey = {microstructure modelling; solidification; solution heat treatment; phasefield; CALPHAD; diffusion; single; crystal solidification},
DOI = {}
}
@article{m.fri\'{a}k20081,
author = {M. Friák and W.A. Counts and D. Raabe and J. Neugebauer},
title = {Error propagation in multiscale approaches to the elasticity of polycrystals},
journal = {Physica Status Solidi (b)},
volume = {245},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {2636  2641},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.200844240}
}
@inproceedings{d.rupp20081,
author = {D. Rupp and X. Zeng and S.M. Weygand and A. Hartmaier},
title = {Loading rate dependence of the fracture toughness of polycrystalline tungsten in the brittle and semibrittle regime: experiments and modelling},
OPTbooktitle = {Proceedings of 17$^th$ European Conference on Fracture (ECF17)},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {667},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{n.c.broedling20081,
author = {N. C. Broedling and A. Hartmaier and M. J. Buehler and H. Gao},
title = {The strength limit in a bioinspired metallic nanocomposite},
journal = {Journal of the Mechanics and Physics of Solids},
volume = {56},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {10861104  },
OPTnote = {},
OPTkey = {dislocations; microstructures; strengthening & mechanisms; metallic materials; particulate reinforced material; moleculardynamics simulation; strainrate sensitivity; nanocrystalline materials; machanicalbehavior; plasticdeformation; aluminium; ductil},
DOI = {10.1016/j.jmps.2007.06.006 }
}
@inbook{ch.a.gandin20081,
ALTauthor = {Ch. A. Gandin and I. Steinbach},
title = {Direct modeling of structure formation},
OPTvolume = {15},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2008},
OPTpages = {435444},
publisher = {ASM International},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{w.a.counts20081,
author = {W.A. Counts and M. Friák and C.C. Battaile and D. Raabe and J. Neugebauer},
title = {A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM},
journal = {Physica Status Solidi b},
volume = { 245},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {2630  2635},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.200844226}
}
@article{n.c.broedling20081,
author = {N. C. Broedling and A. Hartmaier and H. Gao},
title = {Fracture toughness of layered structures: Embrittlement due to confinement of plasticity  },
journal = {Engineering Fracture Mechanics},
volume = {75},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {37433754 },
OPTnote = {},
OPTkey = {fracture; dislocation dynamics; simulation; layered structures},
DOI = {10.1016/j.engfracmech.2007.10.014}
}
@article{t.qin20081,
author = {T. Qin and R. Drautz and D. G. Pettifor},
title = {Bindingenergy relations and equations of state for the 4\textit{d} and 5\textit{d}   transition metals},
journal = {Physical Review B},
volume = {78},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {214108,112},
OPTnote = {},
OPTkey = {binding energy; density functional theory; equations of state; gold; hafnium; lutetium; molybdenum; silver; tantalum; tungsten; yttrium},
DOI = {10.1103/PhysRevB.78.214108}
}
@article{d.ma20081,
author = {D. Ma and M. Friák and J. Neugebauer and D. Raabe and F. Roters},
title = {Multiscale simulation of polycrystal mechanics of textured βTi alloys using ab initio and crystalbased finite element methods},
journal = {Physica Status Solidi b},
volume = {245},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {2642  2648},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/pssb.200844227}
}
@inproceedings{s.p.brookes20081,
author = {S.P. Brookes and H.J. Kühn and B. Skotzki and H. Klingenhöffer and R. Sievert and J. Pfetzing and D. Peter and G. Eggeler},
title = {Axialtorsional thermomechanical fatigue of Ti45Al5Nb0.2B0.2C},
OPTbooktitle = {Proceedings of the Structural Aluminides for Elevated Temperatures Symposium},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {103109},
OPTpublisher = {Minerals, Metals & Materials Soc, 184 Thorn Hill Rd, Warrendale, Pa 150867514 Usa},
OPTnote = {},
OPTkey = {titanium aluminide; thermomechanical fatigue; axialtorsional loading},
DOI = {}
}
@article{k.higashida20081,
author = {K. Higashida and M. Tanaka and A. Hartmaier and Y. Hoshino},
title = {Analyzing cracktip dislocations and their shielding effect on fracture toughness},
journal = {Materials Science and Engineering},
volume = {A 483},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {1318},
OPTnote = {},
OPTkey = {silicon; highvoltage electron microscopy; brittleductile transition; siliconcrystals; burgers vector; ionic crystals; NaClcrystals; plastic zones, emission, ductile, stress},
DOI = {10.1016/j.msea.2006.12.174}
}
@article{d.peter20081,
author = {D. Peter and M. F. Wagner and G. Eggeler},
title = {Mikrostruktur und Kriechen einer stranggepressten TiAlLegierung},
journal = {Praktische Metallographie},
volume = {40},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {317322},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{i.steinbach20081,
author = {I. Steinbach},
title = {Effect of interface anisotropy on spacing selection in constrained dendrite growth},
journal = {Acta Materialia},
volume = {56},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {49654971},
OPTnote = {},
OPTkey = {Dendritic solidification; Phasefield simulation; Spacing selection},
DOI = {10.1016/j.actamat.2008.06.009}
}
@proceedings{i.steinbach20081,
title = {Microstructure evolution and phase transitions in metals simulated by the multiphasefield method},
OPTbooktitle = {La Revue de Métallurgie},
OPTvolume = {105},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2008},
OPTpublisher = {CIT  Cahiers d Iinformations Techniques},
OPTnote = {},
OPTkey = {},
DOI = {10.1051/metal:2009007}
}
@article{v.uthaisangsuk20081,
author = {V. Uthaisangsuk and U. Prahl and W. Bleck},
title = {Micromechanical modelling of damage behaviour of multiphase steels},
journal = {Computational Materials Science },
volume = {43},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {2735},
OPTnote = {},
OPTkey = {Multiphase steel; Finite element modelling; Representative volume elements; Ductile and cleavage fracture; Gurson–Tvergaard–Needleman; Cohesive zone model},
DOI = {10.1016/j.commatsci.2007.07.035}
}
@article{d.peter20081,
author = {D. Peter and J. Pfetzing and M. F. Wagner and C. Somsen and J. Pešička and B. Skotzki and G. Eggeler},
title = {Quantitative Characterisation and Microstructural Anisotropy of a HotExtruded TiAl Alloy},
journal = {Praktische Metallographie},
volume = {45},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {210224},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@inbook{m.apel20081,
ALTauthor = {M. Apel and I. Steinbach},
title = {Dendritic solidification in the diffuse regime and under the influence of buoyancydriven melt convection},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
year = {2008},
OPTpages = {373385},
publisher = {WileyVCH, Weinheim},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/9783527624041.ch23}
}
@inproceedings{w.bleck20081,
author = {W. Bleck and W. Dahl and S. Münstermann},
title = {Modellierung von Sch\"adigung und Versagen bei der Kaltumformung von Feinblech},
OPTbooktitle = {Umformtechnik im Spannungsfeld zwischen Plastomechanik und Werkstofftechnik},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2008},
OPTpages = {5369},
OPTpublisher = {GRIPS media GmbH, Bad Harzburg},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{f.k\"ormann20081,
author = {F. Körmann and A. Dick and B. Grabowski and B. Hallstedt and T. Hickel and J. Neugebauer},
title = {Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions},
journal = {Physical Review B},
volume = {78},
OPTnumber = {},
OPTmonth = {01},
year = {2008},
OPTpages = {033102},
OPTnote = {},
OPTkey = {finitetemperature; excitations; systems},
DOI = {10.1103/PhysRevB.78.033102}
}