@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{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{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{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}
}
@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{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{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{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{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{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{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{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{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}
}
@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}
}
@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.katre20151,
OPTauthor = {A. Katre},
title = {Modelling thermal transport in nanostructured materials},
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}
}
@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 = {}
}
@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}
}
@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{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}
}
@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{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}
}