Publications
S. Shanmugam, M. Peterlechner, M. Iskandar, et al. Coherent twin-oriented Al3Sc-based precipitates in Al matrix Scripta Materialia 229 115351 (2023) abstract
S. Benito, G. Engels, A. Hartmaier, et al. Statistical characterization of segregation-driven inhomogeneities in metallic microstructures employing fast first-order variograms Materials Today Communications 34 105016 (2023) abstract
M. A. Ali, O. Shchyglo, M. A. Stricker, et al. Coherency loss marking the onset of degradation in high temperature creep of superalloys: Phase-field simulation coupled to strain gradient crystal plasticity Computational Materials Science 220 112069 (2023) abstract
Muhammad Adil Ali, Oleg Shchyglo, Markus Stricker, et al. Coherency loss marking the onset of degradation in high temperature creep of superalloys: Phase-field simulation coupled to strain gradient crystal plasticity Computational Materials Science 220 112069 (2023) abstract
A. Biswas, D. Kurtulan, T. Ngeru, et al. Mechanical behavior of austenitic steel under multi-axial cyclic loading Materials 16 1367 (2023) abstract
F. Pütz, N. Fehlemann, V. Göksu, et al. A data driven computational microstructure analysis on the influence of martensite banding on damage in DP-steels Computational Materials Science 218 111903 (2023) abstract
M. M. Bruns, Simulating and characterizing cryogenic thermal cycling of a model glass former via molecular dynamics simulations PhD Thesis Ruhr Universität Bochum abstract
D. Gaertner, J. Kundin, I. Steinbach, et al. Tracer diffusion under a concentration gradient: a pathway for a consistent development of mobility databases in multicomponent alloys Journal of Alloys and Compounds 930 167301 (2023) abstract
M. Shahmardani Firouzjah, A. Hartmaier, Microstructure-sensitive crystal plasticity modeling for austenitic steel and nickel-based superalloy under isothermal fatigue loading Metallurgical and Materials Transactions A Jan 2023 1-12 (2023) abstract
K. Ciftci, K. Hackl, Model-free data-driven simulation of inelastic materials using structured data sets, tangent space information and transition rules Computational Mechanics 70 425–435 (2022) abstract
M. Rinaldi, Modelling magnetism from the electronic structure to continuum for iron and its alloys PhD Thesis Ruhr-Univerisität Bochum abstract
A. Riyahi khorasgani, J. Kundin, S. V. Divinski, et al. Reassessment of mobility parameters for Cantor high entropy alloys through an automated procedure CALPHAD Journal 79 102498 (2022) abstract
C. Lauhoff, T. Pham, A. Paulsen, et al. A novel thermo-mechanical processing route exploiting abnormal grain growth in Heusler-type Co–Ni–Ga shape memory alloys Metallurgical and Materials Transactions A 53 4139–4142 (2022) abstract
I. Pietka, R. Drautz, T. Hammerschmidt, strucscan: A lightweight Python-based framework for high-throughput material simulation Journal of Open Source Software 7 4719 (2022) abstract
L. Zhao, Y. Fu, J. Zhang, et al. Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting Materials & Design 223 111250 (2022) abstract
A. Kostka, D. Naujoks, T. Oellers, et al. Linear growth of reaction layer during in-situ TEM annealing of thin film Al/Ni diffusion couples Journal of Alloys and Compounds 922 165926 (2022) abstract
S. M. Benito, Design, implementation, and application of original methods of the microstructural characterization of powder metallurgy tool steels PhD Thesis Ruhr-Univerisität Bochum abstract
L. Zhao, J. Zhang, A. Hartmaier, et al. Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting Journal of the European Ceramic Society 42 5448-5457 (2022) abstract
A. Lagogianni, F. Varnik, Temperature rise inside shear bands in a simple model glass International Journal of Molecular Sciences 23 12159 (2022) abstract
N. Sayer, E. Natkowski, P. Sonnweber-Ribic, et al. A novel microscale fatigue failure indicator considering plastic irreversibility for microstructure-based lifetime simulation International Journal of Fatigue 163 107115 (2022) abstract
A. Klomp, R. Khachaturyan, T. Wallis, et al. Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling Physical Review Materials 6 104411 (2022) abstract
B. Xiao, Y. Lysogorskiy, A. Savan, et al. Correlations of composition, structure, and hardness in the high-entropy alloy system Nb–Mo–Ta–W High Entropy Alloys and Materials 1 1-22 (2022) abstract
A. Dimou, P. Hirel, A. Grünebohm, Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study Physical Review B 106 094104 (2022) abstract
V. Khalili, C. Sengstock, Y. Kalchev, et al. Exploring MgO/HA ceramic nano-composites for biodegradable implants: Exploring biological properties and micromechanics Surface and Coatings Technology 445 128730 (2022) abstract
F. Shen, S. Münstermann, J. Lian, A unified fracture criterion considering stress state dependent transition of failure mechanisms in bcc steels at –196 °C International Journal of Plasticity 159 103365 (2022) abstract
D. Szeliga, Y. Chang, L. Madej, et al. Correlating the microstructural heterogeneity with local formability of cold‐rolled dual‐phase and complex‐phase steels through hardness gradients steel research international 93 2200130 (2022) abstract
S. J. J. Ramakers, A. Marusczyk, M. Amsler, et al. Effects of thermal, elastic, and surface properties on the stability of SiC polytypes Physical Review B 106 075201 (2022) abstract
M. Morales Cócera, Sampling equilibrium states in 2D Lennard-Jones systems with Boltzmann generators Master Thesis Ruhr-Universität Bochum abstract
D. Wingender, D. Balzani, Simulation of crack propagation through voxel-based, heterogeneous structures based on eigenerosion and finite cells Computational Mechanics 70 385–406 (2022) abstract
M. Meischein, A. Garzón-Manjón, T. Hammerschmidt, et al. Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids Nanoscale Advances 4 3855–3869 (2022) abstract
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener, et al. Micromechanical modeling of AlSi10Mg processed by laser-based additive manufacturing: from as-built to heat-treated microstructures Materials 15 5562 (2022) abstract
M. Zar, FE simulation and surrogate modeling of soda-lime-silica glass glass bending process using the finite element method and Gaussian process regression Master Thesis Ruhr-Universität Bochum abstract
M. Kroll, T. K. Schmalofski, H. Dette, et al. Efficient prediction of grain boundary energies from atomistic simulations via sequential design Advanced Theory and Simulations 5 2100615 (2022) abstract
A. Dash, A. Paul, S. Sen, et al. Recent advances in understanding diffusion in multiprincipal element systems Annual Review of Materials Research 52 383-409 (2022) abstract
A. Durmaz, E. Natkowski, N. Arnaudov, et al. Micromechanical fatigue experiments for validation of microstructure-sensitive fatigue simulation models International Journal of Fatigue 160 106824 (2022) abstract
A. Shetty, Machine-learning based surrogate modeling of indentation Master Thesis Ruhr-Univerisität Bochum abstract
J. Schmidt, A. Biswas, N. Vajragupta, et al. Data-oriented description of texture-dependent anisotropic material behavior Modelling and Simulation in Materials Science and Engineering 30 065001 (2022) abstract
M. M. Bruns, F. Varnik, Enhanced dynamics in deep thermal cycling of a model glass The Journal of Chemical Physics 156 234501 (2022) abstract
M. Joulaian, Pyiron workflow for first-principles field evaporation calculations with applications to bcc metals Master Thesis Ruhr-Universität Bochum abstract
R. Khachaturyan, A. Dimou, A. Grünebohm, Domain wall acceleration by ultrafast field application: an ab initio‐based molecular dynamics study Physica status solidi (RRL) – Rapid Research Letters 16 2200038 (2022) abstract
J.-H. Kang, J. Park, K. Song, et al. Microstructure analyses and phase-field simulation of partially divorced eutectic solidification in hypoeutectic Mg-Al alloys Journal of Magnesium and Alloys 10 1672-1679 (2022) abstract
C.-H. Xia, J. Kundin, I. Steinbach, et al. Model for non-equilibrium vacancy diffusion applied to study the Kirkendall effect in high-entropy alloys Acta Materialia 232 117966 (2022) abstract
V. Stieve, M. Blaszczyk, K. Hackl, Inverse modeling of cancellous bone using artificial neural networks ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik 102 202100541 (2022) abstract
H. Kulik, T. Hammerschmidt, J. Schmidt, et al. Roadmap on machine learning in electronic structure Electronic Structure 4 023004 (2022) abstract
N. Athanasopoulos, Atomistically-informed crystal plasticity simulations of hydrogen embrittlement in ferrite Master Thesis Ruhr-Universität Bochum abstract
A. Kunzmann, J. Frenzel, U. Wolff, et al. The role of electrons during the martensitic phase transformation in NiTi-based shape memory alloys Materials Today Physics 24 100671 (2022) abstract
M. Ramaswamy Guru Prasad, A. Biswas, N. Vajragupta, et al. Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations Modelling and Simulation in Materials Science and Engineering 30 055007 (2022) abstract
M. A. Stricker, M. Ziemann, M. Walter, et al. Dislocation structure analysis in the strain gradient of torsion loading: a comparison between modelling and experiment Modelling and Simulation in Materials Science and Engineering 30 035007 (2022) abstract
A. Obaied, Developing state of the art materials informatics methods for Calphad modeling of multicomponent materials PhD Thesis Ruhr-Universität Bochum abstract
C. Wagner, A. Ferrari, J. Schreuer, et al. Effects of Cr/Ni ratio on physical properties of Cr-Mn-Fe-Co-Ni high-entropy alloys Acta Materialia 227 117693 (2022) abstract
S. Starikov, D. Smirnova, T. Pradhan, et al. Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system Physical Review Materials 6 043604 (2022) abstract
R. Shoghi, A. Hartmaier, Optimal data-generation strategy for machine learning yield functions in anisotropic plasticity Frontiers in Materials 9 879614154 (2022) abstract
F. Valiente Dies, Development of a machine learning model to reconstruct 3D microstructures from 2D cuts Master Thesis Ruhr Universität Bochum abstract
A. Neogi, R. Janisch, Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic γ -TiAl Acta Materialia 227 117698 (2022) abstract
H. Wang, K. Uhlmann, V. Vedula, et al. Fluid-structure interaction simulation of tissue degradation and its effects on intra-aneurysm hemodynamics Biomechanics and Modeling in Mechanobiology 21 671–683 (2022) abstract
Z. Hamzeh, Finite element modelling of the influence of porosity in indentation tests Master Thesis Ruhr Universität Bochum abstract
H. Wang, Computational study of hemodynamic changes associated with morphology, deformability and degradation of blood vessels PhD Thesis Ruhr-Universität Bochum, Max-Planck-Institut für Eisenforschung abstract
A. Biswas, S. Kalidindi, A. Hartmaier, A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method Modelling and Simulation in Materials Science and Engineering 30 025015 (2022) abstract
A. Azócar Guzmán, Ab initio study of co-segregation effects of H and C at grain boundaries in ferritic steels PhD Thesis Ruhr Universität Bochum abstract
U. Nwachukwu, A. Obaied, O. Horst, et al. Microstructure property classification of Nickel-based Superalloys using Deep Learning Modelling and Simulation in Materials Science and Engineering 30 025009 (2022) abstract
I. S. Gordeev, L. Kolotova, S. Starikov, Formation of metastable aluminum silicide as intermediate stage of Al-Si alloy crystallization Scripta Materialia 210 114481 (2022) abstract
M.M. Matsuo, Hybrid FEM-ML in open die forging process Master Thesis Ruhr-Universität Bochum abstract
P. Thome, V. Yardley, E. Payton, et al. Crystallographic analysis of plate and lath martensite in Fe-Ni Alloys Crystals 12 156 (2022) abstract
A. Grünebohm, M. Marathe, R. Khachaturyan, et al. Interplay of domain structure and phase transitions: theory, experiment and functionality Journal of Physics: Condensed Matter 34 073002 (2022) abstract
D. Zuo, Y. He, S. Avril, et al. A thermodynamic framework for unified continuum models for the healing of damaged soft biological tissue Journal of the Mechanics and Physics of Solids 158 104662 (2022) abstract
M. M. Bruns, F. Varnik, Rejuvenation in deep thermal cycling of a generic model glass: a study of per-particle energy distribution Materials 15 829 (2022) abstract
T. Hammerschmidt, J. Rogal, E. Bitzek, et al. Atomic-scale modeling of superalloys Nickel base single crystals across length scales ELSEVIER 341-360 (2022) abstract
V. Vardanyan, Molecular dynamics modeling of machining processes of composite materials PhD Thesis University of Kaiserslautern abstract
H. Li, X. Wang, J. Zhang, et al. Experimental investigation of laser surface texturing and related biocompatibility of pure titanium The International Journal of Advanced Manufacturing Technology 119 5993–6005 (2022) abstract
M. Schröter, H. C. Herper, A. Grünebohm, Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution Journal of Physics D: Applied Physics 55 025002 (2022) abstract
A. Bochkarev, Y. Lysogorskiy, S. Menon, et al. Efficient parametrization of the atomic cluster expansion Physical Review Materials 6 013804 (2022) abstract
S. Li, N. Vajragupta, A. Biswas, et al. Effect of microstructure heterogeneity on the mechanical properties of friction stir welded reduced activation ferritic/martensitic steel Scripta Materialia 207 114306 (2022) abstract
C. Bonnekoh, P. Wollgramm, A. Dlouhy, et al. The effect of deviations from precise [001] tensile direction on creep of Ni-base single crystal superalloys Scripta Materialia 207 114274 (2022) abstract
H. J. Schaar, I. Steinbach, M. Tegeler, Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al Metals 11 2012 (2021) abstract
H. Wang, D. Balzani, V. Vedula, et al. On the potential self-amplification of aneurysms due to tissue degradation and blood flow revealed from FSI simulations Frontiers in Physiology 12 785780 (2021) abstract
A. Obaied, F. Tang, I. Roslyakova, et al. ‘‘2 1/2th’’ generation Calphad databases: Extrapolating heat capacities of elements and compounds to 0K CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 75 102352 (2021) abstract
M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier, Influence of crystal plasticity parameters on the strain hardening behavior of polycrystals Crystals 11 1473 (2021) abstract
F. Frankus, Numerical investigation on the modalities of hydrogen-assisted crack growth in DCB specimen Master Thesis Ruhr-Universität Bochum abstract
Y. A. Genenko, M.-H. Zhang, I. S. Vorotiahin, et al. Multistep stochastic mechanism of polarization reversal in orthorhombic ferroelectrics Physical Review B 104 184106 (2021) abstract
Y. Chiang, Prediction of anisotropic behavior for porous 316L stainless steel by machine learning methods Master Thesis Ruhr-Universität Bochum abstract
H. Wang, T. Krüger, F. Varnik, Geometry and flow properties affect the phase shift between pressure and shear stress waves in blood vessels Fluids 6 378 (2021) abstract
M. Grabowski, Atomistic simulations of vacancy mobility in the γ–phase of Ni-based superalloys PhD Thesis Ruhr-Universität Bochum abstract
M. Alam, L. Zhao, N. Vajragupta, et al. Finite element modeling of brittle and ductile modes in cutting of 3C-SiC Crystals 11 1286 (2021) abstract
D. El Lahib, Verdichterschaufeln aus faserverstärktem Kunststoff für Turbomaschinen Bachelor Thesis, Ruhr-Univerisität Bochum (2021) abstract
I. Sravani Dandu, Identification of mechanical properties from incremental indentation test Master Thesis Ruhr Universität Bochum abstract
E. Fedorov, Accelerated force field development using active learning: the case of advanced electrolytes for Li-ion batteries Master Thesis Ruhr-Universität Bochum abstract
S. S. Kumtamukkula, Exploring deep generative modeling approaches with 2D to 3D polycrystalline icrostructures generation Master Thesis Ruhr-Univerisität Bochum abstract
M. Shahmardani Firouzjah, A. Hartmaier, Constitutive modeling of cyclic plasticity at elevated temperatures for a nickel-based superalloy International Journal of Fatigue 151 106353 (2021) abstract
S. Menon, Y. Lysogorskiy, J. Rogal, et al. Automated free-energy calculation from atomistic simulations Physical Review Materials 5 103801 (2021) abstract
A. Oswal, Design and development of complex stressed polymer-metal hybrid structures Master Thesis TU Dortmund abstract
D. Gunasegaram, I. Steinbach, Modelling of microstructure formation in metal additive manufacturing: recent progress, research gaps and perspectives Metals 11 1425 (2021) abstract
Y. Lee, Prediciton of the load-path dependent bahavior of a polycrystalline material by micromechanical modeling Master Thesis Ruhr-Universität Bochum abstract
M. Cevik, P. Thome, G. Eggeler, et al. A 3D analysis of dendritic solidification and mosaicity in Ni-based single crystal superalloys Materials 14 4904 (2021) abstract
N. Volz, F. Xue, A. Bezold, et al. Design of a Co–Al–W–Ta alloy series with varying γ′ volume fraction and their thermophysical properties Metallurgical and Materials Transactions A 52 3931–3944 (2021) abstract
S. Starikov, D. Smirnova, Optimized interatomic potential for atomistic simulation of Zr-Nb alloy Computational Materials Science 197 110581 (2021) abstract
L. Romaner, T. Pradhan, R. Drautz, et al. Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals Acta Materialia 217 117154 (2021) abstract
A. Chauniyal, G. Dehm, R. Janisch, On the role of pre-existing defects in influencing hardness in nanoscale indentations—insights from atomistic simulations Journal of Mechanics and Physics of Solids 154 104511 (2021) abstract
A. Neogi, H. Askari, N. Abdolrahim, Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: an atomistic simulation study Journal of Nuclear Materials 552 152988 (2021) abstract
M. Rinaldi, M. Mrovec, M. Fähnle, et al. Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations Physical Review B 104 064413 (2021) abstract
N. Volz, F. Xue, C. H. Zenk, et al. Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy Acta Materialia 214 117019 (2021) abstract
P. Stoyanov, R. Merz, M. A. Stricker, et al. Achieving ultra-low friction with diamond/metal systems in extreme environments Materials 14 3791 (2021) abstract
M. Ahmed, O. Horst, A. Obaied, et al. Automated image analysis for quantification of materials microstructure evolution Modelling and Simulation in Materials Science and Engineering 29 055012 (2021) abstract
A. W. Paiva do Nascimento, An optimized method to determine advanced yield surface initial parameters for sheet metal forming applications Master Thesis Ruhr-Univerisität Bochum abstract
J. Schmidt, Prediction of Yld2004-18p anisotropic coefficients using ML methods Master Thesis Ruhr-Universität Bochum abstract
A. Neogi, R. Janisch, Twin-boundary assisted crack tip plasticity and toughening in lamellar γ -TiAl Acta Materialia 213 116924 (2021) abstract
K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani, et al. Automated assessment of a kinetic database for fcc Co-Cr-Fe-Mn-Ni high entropy alloys Modelling and Simulation in Materials Science and Engineering 29 055007 (2021) abstract
O. Aliyev, Analyse des Dämpfungsverhaltens von faserverstärkten Polymermatrix-Verbundwerkstoffen mit Hilfe der Finite-Elemente-Methode Bachelor Thesis, Ruhr-Universität Bochum (2021) abstract
A. Chauniyal, Deformation behavior of lamellar TiAl alloys – an atomistic study PhD Thesis Ruhr-Universität Bochum abstract
F. Habiyaremye, A. Guitton, F. Schäfer, et al. Plasticity induced by nanoindentation in a CrCoNi medium-entropy alloy studied by accurate electron channeling contrast imaging revealing dislocation-low angle grain boundary interactions Materials Science and Engineering: A 817 141364 (2021) abstract
A. Ferrari, Y. Lysogorskiy, R. Drautz, Design of refractory compositionally complex alloys with optimal mechanical properties Physical Review Materials 5 063606 (2021) abstract
S. Starikov, D. Smirnova, T. Pradhan, et al. Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models Physical Review Materials 5 063607 (2021) abstract
Y. Lysogorskiy, C. van der Oord, A. Bochkarev, et al. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon npj Computational Materials 7 97 (2021) abstract
A. A. Schratt, I. Steinbach, V. Mohles, Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains Computational Materials Science 193 110384 (2021) abstract
A. Paulsen, D. Piorunek, D. Langenkämper, et al. Laboratory-scale processing and performance assessment of Ti–Ta high-temperature shape memory spring actuators Shape Memory and Superelasticity 7 222–234 (2021) abstract
J. Kundin, I. Steinbach, K. Abrahams, et al. Pair-exchange diffusion model for multicomponent alloys revisited Materialia 16 101047 (2021) abstract
S. Motaman, The microstructural effects on the mechanical response of polycrystals: a comparative experimental-numerical study on conventionally and additively manufactured metallic materials International Journal of Plasticity 140 102941 (2021) abstract
S. Li, X. Yang, N. Vajragupta, et al. The influence of post-weld tempering temperatures on microstructure and strength in the stir zone of friction stir welded reduced activation ferritic/martensitic steel Materials Science and Engineering: A 814 141224 (2021) abstract
E. Tamsen, D. Balzani, A general, implicit, finite-strain FE2 framework for the simulation of dynamic problems on two scales Computational Mechanics 67 1375–1394 (2021) abstract
P. Metsch, R. Schiedung, I. Steinbach, et al. Benchmark for the coupled magneto-mechanical boundary value problem in magneto-active elastomers Materials 14 2380 (2021) abstract
S. Syubaev, E. Mitsai, S. Starikov, et al. Laser-printed hemispherical silicon Mie resonators Optics Letters 46 2304-2307 (2021) abstract
D. Tian, Z. Xu, L. Liu, et al. In situ investigation of nanometric cutting of 3C-SiC using scanning electron microscope The International Journal of Advanced Manufacturing Technology 115 2299–2312 (2021) abstract
M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta, et al. Influence of temperature on void collapse in single crystal nickel under hydrostatic compression Materials 14 2369 (2021) abstract
A. Gupta, B. Tas, D. Korbmacher, et al. A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3Sc Materials 14 1837 (2021) abstract
S. S. Hurain, Anisotropic grain growth in ceramics in presence of grain boundary segregations Master Thesis Ruhr-Universität Bochum abstract
J. Kundin, H. Farhandi, K. P. Ganesan, et al. Phase-field modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix mini-composites Computational Materials Science 190 110295 (2021) abstract
O. Horst, D. Schmitz, J. Schreuer, et al. Thermoelastic properties and γ’-solvus temperatures of single-crystal Ni-base superalloys Journal of Materials Science 56 7637–7658 (2021) abstract
A. Tiwari, Thermal stress calculation of SPS coatings by FEM analysis Master Thesis Ruhr-Universität Bochum abstract
P. Maffettone, L. Banko, P. Cui, et al. Crystallography companion agent for high-throughput materials discovery Nature Computational Science 1 290-297 (2021) abstract
J. Wu, W. Liu, N. Vajragupta, et al. A numerical investigation on the effects of porosity on the plastic anisotropy of additive manufactured stainless steel with various crystallographic textures ESAFORM 2021 (2021) abstract
S. Lu, J. Zhang, Z. Li, et al. Cutting path-dependent machinability of SiCp/Al composite under multi-step ultra-precision diamond cutting Chinese Journal of Aeronautics 34 241-252 (2021) abstract
B. Medghalchi, Concentration-dependent finite temperature effects in metallic alloys Master Thesis Ruhr-Universität Bochum abstract
S. Vakili, Multi-Phase-Field modelling of structure formation in metallic foams PhD Thesis Ruhr-Universität Bochum, Max-Planck-Institut für Eisenforschung abstract
F. Musil, M. Veit, A. Goscinski, et al. Efficient implementation of atom-density representations The Journal of Chemical Physics 154 114109 (2021) abstract
T. Muslubas, Optimierung der mechanischen Belastbarkeit von Überspannungsableitern im GFK-Kreuzwickeldesign Bachelor Thesis, Ruhr-Univerisität Bochum (2021) abstract
S. Sidrah, Scale-sensitive modeling of fracture and brittle-to-ductile transition in visco-plastic materials Master Thesis Ruhr-Universität Bochum abstract
X. Zhang, B. Mao, L. Mushongera, et al. Laser powder bed fusion of titanium aluminides: an investigation on site-specific microstructure evolution mechanism Materials & Design 201 109501 (2021) abstract
M. M. Bruns, M. R. Hassani, F. Varnik, et al. Decelerated aging in metallic glasses by low temperature thermal cycling Physical Review Research 3 013234 (2021) abstract
D. Piorunek, O. Oluwaseyi, J. Frenzel, et al. Effect of off-stoichiometric compositions on microstructures and phase transformation behavior in Ni-Cu-Pd-Ti-Zr-Hf high entropy shape memory alloys Journal of Alloys and Compounds 857 157467 (2021) abstract
A. Marquardt, E. Mahmoudinezhad Zirdehi, F. Varnik, et al. A mechanical analysis of chemically stimulated linear shape memory polymer actuation Materials 14 481 (2021) abstract
W. Hu, Generative deep neural networks for x-ray diffractograms decomposition Master Thesis Ruhr-Universität Bochum abstract
J. Jenke, A. N. C. Ladines, T. Hammerschmidt, et al. Tight-binding bond parameters for dimers across the periodic table from density-functional theory Physical Review Materials 5 023801 (2021) abstract
R. Srinivas Varanasi, Mechanismsm of refinement and deformation of novel ultrafine-grained medium manganese steels with improved mechanical properties PhD Thesis Ruhr-Universität Bochum abstract
V. Lenz, Implementierung und Evaluation einer intuitiven Benutzeroberfläche für komplexes High-Performance Computing Bachelor Thesis, Fernuniversität Hagen (2021) abstract
S. Farzaneh Kalourazi, Python based automated data correlation on aluminum cast alloys Master Thesis Ruhr-Universität Bochum abstract
M. Ramaswamy Guru Prasad, Microstructure-sensitive modeling of mechanical behavior of polycrystalline metals and superalloys PhD Thesis Ruhr-Universität Bochum abstract
V. Khalili, J. Frenzel, G. Eggeler, Degradation behavior of the MgO/HA surface ceramic nano-composites in the simulated body fluid and its use as a potential bone implant Materials Chemistry and Physics 258 123965 (2021) abstract
J. Wu, Z. Wu, L. Liu, et al. MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing Journal of Materials Chemistry C 7 2258-2275 (2021) abstract
J. Jeon, Crystal structure and mechanical properties of Cr-rich hard phases of type M7C3 in Fe-based alloys - simulation and experimental validation Master Thesis Ruhr-Universität Bochum abstract
C. Schwalbe, C. Heinze, A. Dlouhy, et al. Dislocation networks in gamma/gamma’-microstructures formed during selective laser melting of a Ni-base superalloy Scripta Materialia 190 121–125 (2021) abstract
M. U. Hassan, Influence of W-concentration on creep-behavior and phase stability in polycrystalline Ni-based superalloys Master Thesis Ruhr-Universität Bochum abstract
V. Khalili, S. Moslemi, J. Frenzel, et al. Surface metal matrix nano-composite of magnesium/hydroxyapatite produced by stir-centrifugal casting Surface and Coatings Technology 406 126654 (2021) abstract
T. Kalfhaus, H. J. Schaar, F. Thaler, et al. Path to single-crystalline repair and manufacture of Ni-based superalloy using directional annealing Surface and Coatings Technology 405 126494 (2021) abstract
L. Zhao, J. Zhang, A. Hartmaier, Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibration-assisted diamond cutting Ceramics International 47 2358-2366 (2021) abstract
E. Mahmoudinezhad Zirdehi, H. Dumlu, G. Eggeler, et al. On the size effect of additives in amorphous shape memory polymers Materials 14 327 (2021) abstract
J. He, L. Cao, S. Makineni, et al. Effect of interface dislocations on mass flow during high temperature and low stress creep of single crystal Ni-base superalloys Scripta Materialia 191 23–28 (2021) abstract
E. Zirdehi, G. Eggeler, F. Varnik, On the size effect of additives in amorphous shape memory polymers Materials 14 327 (2021) abstract
S. Iseni, M. Ramaswamy Guru Prasad, A. Hartmaier, et al. Micro-, macromechanical and aeroelastic investigation of glass-fiber based, lightweight turbomachinery components Asme Turbo Expo 2020: Power for land, sea and air 10A Structures and Dynamics (2021) abstract
L. Zhao, J. Zhang, J. Pfetzing, et al. Depth-sensing ductile and brittle deformation in 3C-SiC under Berkovich nanoindentation Materials & Design 197 109223 (2021) abstract
W. Amin, Micromechanical modeling of metals using strain gradient crystal plsticity-coupled phase field model PhD Thesis Ruhr-Universität Bochum abstract
P. Ståhle, M. Shahmardani Firouzjah, S. Kao-Walter, On buckling and fracture of thin elastic-plastic foils Procedia Structural Integrity 28 2065-2071 (2020) abstract
Z. Wang, J. Zhang, A. Ma, et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation Materials Today Communications 25 101314 (2020) abstract
A. Azócar Guzmán, J. Jeon, A. Hartmaier, et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model Materials 13 5785 (2020) abstract
S. Zomorodpoosh, B. Bocklund, A. Obaied, et al. Statistical approach for automated weighting of datasets: application to heat capacity data CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 71 101994 (2020) abstract
M. Ramaswamy Guru Prasad, S. Gao, N. Vajragupta, et al. Influence of trapped gas on pore healing under hot isostatic pressing in nickel-base superalloys Crystals 10 1147 (2020) abstract
J. Kundin, R. S. M. Almeida, H. F. M. A. Salama, et al. Phase-field simulation of abnormal anisotropic grain growth in polycrystalline ceramic fibers Computational Materials Science 185 109926 (2020) abstract
M. A. Stricker, W. A. Curtin, Prismatic slip in Magnesium Journal of Physical Chemistry C 124 27230-27240 (2020) abstract
Z. Wang, J. Zhang, A. Ma, et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation Materials Today Communications 25 101314 (2020) abstract
Q. Ali, Ab initio informed Monte Carlo simulation for magnetic and thermodynamic properties of rare earth based alloys Master Thesis Ruhr-Universität Bochum abstract
M. Fathidoost, Accelerated exploration of microstructure-property-relation in composites via feature-based and voxel-based machine learning techniques Master Thesis Ruhr-Universität Bochum abstract
A. Grünebohm, M. Marathe, Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: an ab initio study Physical Review Materials 4 114417 (2020) abstract
S. Vakili, I. Steinbach, F. Varnik, Multi‑phase‑field simulation of microstructure evolution in metallic foams Scientific Reports 10 19987 (2020) abstract
S. Starikov, I. Gordeev, Y. Lysogorskiy, et al. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems Computational Materials Science 184 109891 (2020) abstract
A. Chauniyal, R. Janisch, Influence of lattice misfit on the deformation behaviour of α2/γ lamellae in TiAl alloys Materials Science and Engineering: A 796 140053 (2020) abstract
M. A. Korneva, S. Starikov, A. P. Zhilyaev, et al. Atomistic modeling of grain boundary migration in nickel Advanced Engineering Materials 22 2000115 (2020) abstract
M. Grabowski, X. Zhang, O. Waseda, et al. Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism Physical Review B 102 144101 (2020) abstract
S. M. Mirgilani, Evaluation of the influence of material thickness on the relevant parameters for the generation of FEM material cards Master Thesis Ruhr Universität Bochum abstract
E. Norouzi, Analysis and application of machine learning approaches to identify parameters of a visco-plastic material model based on numerical and experimental data of copper Master Thesis Ruhr-Universität Bochum abstract
E. Norouzi, Analysis and application of machine learning aproaches to identify parameters of a visco-plastic material model based on numerical and experimental data of copper Master Thesis Ruhr-Universität Bochum abstract
M. A. Stricker, B. Yin, E. Mak, et al. Machine learning for metallurgy II. A neural-network potential for magnesium Physical Review Materials 4 103602 (2020) abstract
E. Mahmoudinezhad Zirdehi, Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study PhD Thesis Ruhr Universität Bochum abstract
R. Drautz, From electrons to interatomic potentials for materials simulations Topology, Entanglement, and Strong Correlations Modeling and Simulation FORSCHUNGSZENTRUM JüLICH JüLICH 10 Chapter 3 (2020) abstract
C. Bonnekoh, J. Reiser, A. Hartmaier, et al. The brittle-to-ductile transition in cold-rolled tungsten sheets: the rate-limiting mechanism of plasticity controlling the BDT in ultrafine-grained tungsten Journal of Materials Science 55 12314–12337 (2020) abstract
A. A. Schratt, V. Mohles, Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion Computational Materials Science 182 109774 (2020) abstract
S. Menon, G. Díaz Leines, R. Drautz, et al. Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation The Journal of Chemical Physics 153 104508 (2020) abstract
A. Neogi, M. Alam, A. Hartmaier, et al. Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading Modelling and Simulation in Materials Science and Engineering 28 065016 (2020) abstract
A. Biswas, Micromechanical modeling of mechanical behavior of additively manufactured components PhD Thesis Ruhr-Universität Bochum abstract
R. Schiedung, M. Tegeler, D. Medvedev, et al. Simulation of capillary-driven kinetics with multi-phase-field and lattice Boltzmann method Modelling and Simulation in Materials Science and Engineering 28 065008 (2020) abstract
D. Ivanova, Atomistic modelling of the interface between fcc and σ phases Master Thesis Ruhr-Universität Bochum abstract
H. M. Sajjad, Constitutive modeling of cyclic plasticity and parameter assessment by inverse methods PhD Thesis Ruhr-Universität Bochum abstract
S. Amariamir, Combining active and transfer learning for data-guided search of new materials Master Thesis Ruhr-Universität Bochum abstract
S. D. P. Tumminello, M. Palumbo, J. Koßmann, et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds Metals 10 1142 (2020) abstract
Aslam Ahmed, Thermodynamics of binary alloys at atomistic scale Master Thesis Ruhr-Universität Bochum abstract
M. A. Ali, I. Lopez-Galilea, W. Amin, et al. Effect of γ′ precipitate size on hardness and creep properties of Ni-base single crystal superalloys: experiment and simulation Materialia 12 100692 (2020) abstract
Y. A. Genenko, R. Khachaturyan, I. S. Vorotiahin, et al. Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics Physical Review B 102 064107 (2020) abstract
M. Ramaswamy Guru Prasad, A. Biswas, W. Amin, et al. Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling Advanced Engineering Materials 2000641 (2020) abstract
A. Biswas, Ab initio simulations of (Ba, Sr)TiO3 solid solutions Master Thesis Ruhr-Universität Bochum abstract
X. Zhang, H. Wang, T. Hickel, et al. Mechanism of collective interstitial ordering in Fe-C alloys Nature Materials 19 849-854 (2020) abstract
A. Saxena, Machine learning the formation of defect phases in aluminium alloys Master Thesis Ruhr-Universität Bochum abstract
U. Rehman, The effect of Vanadium on the microstructure and mechanical properties of micro-alloyed steel Master Thesis Ruhr-Universität Bochum abstract
P. Ghaemmaghamifardaraghi, Phase stability in Al16 G21-x Fe21 Co21 Ni21 Mox compositionally complex alloys Master Thesis Ruhr-Universität Bochum abstract
A. Ezeabasili, The influence of bond coat (BC) surface characteristics on the lifetime of thermal barrier coatings (TBCs) Master Thesis Ruhr-Universität Bochum abstract
M. Ahmed, Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel Master Thesis Ruhr-Univesität Bochum abstract
R. Drautz, Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer Physical Review B 102 024104 (2020) abstract
B. J. Schaefer, Micromechanical modelling of fatigue crack initiation in the martensitic high-strength steel SAE 4150 PhD Thesis Ruhr-Universität Bochum abstract
H. M. Sajjad, H. u. Hassan, M. Kuntz, et al. Inverse method to determine fatigue properties of materials by combining cyclic indentation and numerical simulation Materials, Special Issue Recent Advances in Mechanisms of Fracture and Fatigue 13 3126 (2020) abstract
S. Zomorodpoosh, N. Volz, S. Neumeier, et al. Application of change-point analysis to the selection of representative data in creep experiments Journal of Physics Communications 4 075024 (2020) abstract
S. Starikov, V. Tseplyaev, Two-scale simulation of plasticity in molybdenum: combination of atomistic simulation and dislocation dynamics with non-linear mobility function Computational Materials Science 179 109585 (2020) abstract
K. Abrahams, From atomic mobilities to multi-component interdiffusion simulations in solids: model development and automated data assessment PhD Thesis Ruhr Universität Bochum abstract
Y. Liang, G. Díaz Leines, R. Drautz, et al. Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al The Journal of Chemical Physics 152 224504 (2020) abstract
L. Zhao, M. Alam, J. Zhang, et al. Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide Ceramics International 46 12470–12479 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper Nanomanufacturing and Metrology 3 123–132 (2020) abstract
Y. Tang, Y. Li, W. Zhao, et al. Thermodynamic descriptions of quaternary Mg-Al-Zn-Bi system supported by experiments and their application in descriptions of solidification behavior in Bi-additional AZ casting alloys Journal of Magnesium and Alloys (2020) abstract
M. Uddagiri, S. Hubig, J. Spee, et al. Columnar-equiaxed transition in continuous casting based on a micromacro solidification model with long-range solutal mixing IOP conference series: Materials science and engineering 861 012014 (2020) abstract
A. Obaied, B. Bocklund, S. Zomorodpoosh, et al. Thermodynamic re-assessment of pure chromium using modified segmented regression model CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 69 101762 (2020) abstract
S. Pemma, Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation Master Thesis Ruhr Universität Bochum abstract
E. van der Giessen, P. A. Schultz, N. Bertin, et al. Roadmap on multiscale materials modeling Modelling and Simulation in Materials Science and Engineering 28 043001 (2020) abstract
M. A. Ali, W. Amin, O. Shchyglo, et al. 45-degree rafting in Ni-based superalloys: a combined phase-field and strain gradient crystal plasticity study International Journal of Plasticity 128 102659 (2020) abstract
F. O. Okoro, Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components Master Thesis Ruhr-Universität Bochum abstract
Z. Wang, J. Zhang, Z. Xu, et al. Crystal anisotropy-dependent shear angle variation in orthogonal cutting of single crystalline copper Precision Engineering 63 41-48 (2020) abstract
C. L. M. Alves, J. Rezende, D. G. Senk, et al. Phase-field simulation of peritectic steels solidification with transformation-induced elastic effect Journal of Materials Research and Technology 9 3805-3816 (2020) abstract
H. J. Schaar, Simulation of solidification on the macro- and microscale in context of Ni-based superalloys PhD Thesis Ruhr-Univesität Bochum abstract
A. Y. Zhizhchenko, P. Tonkaev, D. Gets, et al. Light-emitting nanophotonic designs enabled by ultrafast laser processing of halide perovskites Small 16 2000410 (2020) abstract
D. Naujoks, M. Schneider, S. Salomon, et al. Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique ACS Combinatorial Science 22 232-247 (2020) abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction Advanced Engineering Materials 22 1901416 (2020) abstract
M. Stratmann, Intergrated phase-field model with redistributation and long-range diffusion on sublattices PhD Thesis Ruhr-Univesität Bochum abstract
E. Mahmoudinezhad Zirdehi, T. Voigtmann, F. Varnik, Multiple character of non-monotonic size-dependence for relaxation dynamics in polymer-particle and binary mixtures Journal of Physics - Condensed Matter 32 275104 (2020) abstract
L.-F. Zhu, F. Körmann, A. V. Ruban, et al. Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni Physical Review B 101 144108 (2020) abstract
S. Starikov, M. Mrovec, R. Drautz, Study of grain boundary self-diffusion in iron with different atomistic models Acta Materialia 188 560-569 (2020) abstract
A. Hartmaier, Data-oriented constitutive modeling of plasticity in metals Materials 13 1600 (2020) abstract
R. Halver, J. H. Meinke, G. Sutmann, Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability Journal of Parallel and Distributed Computing 138 48-54 (2020) abstract
N. Vajragupta, S. Maassen, T. Clausmeyer, et al. Micromechanical modeling of DP600 steel: from microstructure to the sheet metal forming process Procedia Manufacturing 47 1540-1547 (2020) abstract
V. Mohles, 3-D front tracking model for interfaces with anisotropic energy Computational Materials Science 176 109534 (2020) abstract
H. F. M. A. Salama, J. Kundin, O. Shchyglo, et al. Role of inclination dependence of grain boundary energy on the microstructure evolution during grain growth Acta Materialia 188 641-651 (2020) abstract
P. Wang, T. Hammerschmidt, U. R. Kattner, et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system Calphad 68 101729 (2020) abstract
H. I. Sözen, T. Hickel, J. Neugebauer, Impact of magnetism on the phase stability of rare-earth based hard magnetic materials Calphad 68 101731 (2020) abstract
L. Banko, Y. Lysogorskiy, D. Grochla, et al. Predicting structure zone diagrams for thin film synthesis by generative machine learning Communications Materials 1 15 (2020) abstract
A. S. Everhardt, T. Denneulin, A. Grünebohm, et al. Temperature-independent giant dielectric response in transitional BaTiO3 thin films Applied Physics Reviews 7 011402 (2020) abstract
R. Hubek, M. Seleznev, I. Binkowski, et al. Intrinsic heterogeneity of shear banding: hints from diffusion and relaxation measurements of Co micro-alloyed PdNiP-based glass Journal of Applied Physics 127 115109 (2020) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Fast diffusion mechanism in Li4P2S6 via a concerted process of interstitial Li ions RSC Advances 10 10715-10722 (2020) abstract
S. Gao, M. A. Ali, A. Hartmaier, Influence of rafted microstructures on creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study Modelling and Simulation in Materials Science and Engineering 28 025001 (2020) abstract
R. Halver, J. Meinke, G. Sutmann, Examining performance portability with Kokkos for an Ewald sum Coulomb solver Parallel Processing and Applied Mathematics SPRINGER INTERNATIONAL PUBLISHING 12044 35-45 (2020) abstract
N. H. Paulson, S. Zomorodpoosh, I. Roslyakova, et al. Comparison of statistically-based methods for automated weighting of experimental data in CALPHAD-type assessment CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 68 101728 (2020) abstract
Z. Xu, F. Fang, L. Liu, et al. Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches The International Journal of Advanced Manufacturing Technology 106 3869–3880 (2020) abstract
M. U. Shoaib, Sustainable secondary packaging materials: tribology and wear Master Thesis Ruhr Universität Bochum abstract
N. Kusampudi, Using machine learning and data-driven approaches to predict damage initiation in dual-phase steel Master Thesis Ruhr-Universität Bochum abstract
A. N. C. Ladines, T. Hammerschmidt, R. Drautz, BOPcat software package for the construction and testing of tight-binding models and bond-order potentials Computational Materials Science 173 109455 (2020) abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Kanapy: synthetic polycrystalline microstructure generator with geometry and texture Zenodo Repository (2020) abstract
J. Reiser, A. Hartmaier, Elucidating the dual role of grain boundaries as dislocation sources and obstacles and its impact on toughness and brittle-to-ductile transition Scientific Reports 10 2739 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper Journal of Materials Processing Technology 276 116400 (2020) abstract
M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier, Robust optimization scheme for inverse method for crystal plasticity model parametrization Materials 13 735 (2020) abstract
J. Kundin, I. Steinbach, Quantum-phase-field: from the Broglie–Bohm double-solution program to doublon networks Zeitschrift für Naturforschung 75 155-170 (2020) abstract
A. Biswas, N. Vajragupta, R. Hielscher, et al. Optimized reconstruction of the crystallographic orientation density function based on a reduced set of orientations Journal of Applied Crystallography 53 178-187 (2020) abstract
A. Jana, S. Sridar, S. G. Fries, et al. Thermodynamic modelling of the Ni–Zr system Intermetallics 116 106640 (2020) abstract
S. E. Restrepo, M. Mrovec, A. T. Paxton, Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen International Journal of Hydrogen Energy 45 2382-2389 (2020) abstract
S. Schulz, G. Sutmann, A consistent boundary method for the material point method – using image particles to reduce boundary artefacts Particles 2019 522-533 (2020) abstract
K. P. Ganesan, Effect of grain boundary diffusion on the grain growth on ceramic matrix composites Master Thesis Ruhr-Univesität Bochum abstract
S. Mu, R. J. Olsen, B. Dutta, et al. Unfolding the complexity of phonon quasi-particle physics in disordered materials npj Computational Materials 6 4 (2020) abstract
A. O. Larin, A. Nominé, E. I. Ageev, et al. Plasmonic nanosponges filled with silicon for enhanced white light emission Nanoscale 12 1013-1021 (2020) abstract
D. Smirnova, S. Starikov, G. Díaz Leines, et al. Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior Physical Review Materials 4 013605 (2020) abstract
H. Wang, T. Krüger, F. Varnik, Effects of size and elasticity on the relation between flow velocity and wall shear stress in side-wall aneurysms: A lattice Boltzmann-based computer simulation study PLOS ONE 15 e0227770 (2020) abstract
M. Slapakova, A. Zendegani, C. Liebscher, et al. Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2 Acta Materialia 183 362-376 (2020) abstract
M. R. Hassani, M. M. Bruns, F. Varnik, A crossover in spatio-temporal correlations of strain fluctuations in glass forming liquids Journal of Statistical Mechanics: Theory and Experiment (JSTAT) 2020 014002 (2020) abstract
O. Mirzakhmedov, Inverse method for determining the flow curve of steels from indentation test Master Thesis Ruhr-Universität Bochum abstract
M. A. Ali, J. V. Görler, I. Steinbach, Role of coherency loss on rafting behavior of Ni-based superalloys Computational Materials Science 171 109279 (2020) abstract
A. Karami, Mathematical description and numerical estimation of aging behavior of high temperature PCB resins Master Thesis Ruhr-Universität Bochum abstract
I. Lopez-Galilea, B. Ruttert, J. He, et al. Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment Additive Manufacturing 30 100874 (2019) abstract
R. Drautz, Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 100 249901 (2019) abstract
A. Ferrari, Atomistic understanding and design of Ti-Ta-based shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
J. Kundin, I. Steinbach, Comparative study of different anisotropy and potential formulations of phase-field models for dendritic solidification Computational Materials Science 170 109197 (2019) abstract
A. Ferrari, M. F. Schröder, Y. Lysogorskiy, et al. Phase transitions in titanium with an analytic bond-order potential Modelling and Simulation in Materials Science and Engineering 27 085008 (2019) abstract
S. Katnagallu, L. T. Stephenson, I. Mouton, et al. Imaging individual solute atoms at crystalline imperfections in metals New Journal of Physics 21 123020 (2019) abstract
D. Matschkal-Amberger, M. Kolb, S. Neumeier, et al. New flat-punch indentation creep testing approach for characterizing the local creep properties at high temperatures Materials & Design 183 108090 (2019) abstract
Z. Wang, T. Sun, H. Zhang, et al. The interaction between grain boundary and tool geometry in nanocutting of a bi-crystal copper International Journal of Extreme Manufacturing 1 045001 (2019) abstract
N. Wang, Atomistic modelling and simulations of magnetic transition metals PhD Thesis Ruhr-Univesität Bochum abstract
J. Rogal, E. Schneider, M. Tuckerman, Neural-network-based path collective variables for enhanced sampling of phase transformations Physical Review Letters 123 245701 (2019) abstract
S. Menon, G. Díaz Leines, J. Rogal, Pyscal: a Python module for structural analysis of atomic environments Journal of Open Source Software 4 1824 (2019) abstract
M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier, Kanapy: a Python package for generating complex synthetic polycrystalline microstructures Journal of Open Source Software 4 1732 (2019) abstract
M. R. Hassani, A. Lagogianni, F. Varnik, Probing the degree of heterogeneity within a shear band of a model glass Physical Review Letters 123 195502 (2019) abstract
B. J. Schaefer, P. Sonnweber-Ribic, H. u. Hassan, et al. Micromechanical modeling of fatigue crack nucleation around non-metallic inclusions in martensitic high-strength steels Metals 9 1258 (2019) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li6PS5X (X = Br, Cl, I) Chemistry of Materials 31 8673-8678 (2019) abstract
C. Sutton, L. M. Ghiringhelli, T. Yamamoto, et al. Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition npj Computational Materials 5 111 (2019) abstract
R. Schiedung, Capillary driven effects in fluids and solids PhD Thesis Ruhr-Universität Bochum abstract
J. K. Engels, An inverse analysis approach for parameterization of non-local crystal plasticity modeling using sphero-conical nanoindentation PhD Thesis Ruhr-Universität Bochum abstract
Y. Ikeda, I. Tanaka, J. Neugebauer, et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy Physical Review Letters 3 113603 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations Physical Review Materials 3 103605 (2019) abstract
J. K. Engels, N. Vajragupta, A. Hartmaier, Parameterization of a non-local crystal plasticity model for tempered lath martensite using nanoindentation and inverse method Frontiers in Materials 6 247 (2019) abstract
M. Boeff, H. u. Hassan, A. Hartmaier, On the numerical modeling of nucleation and growth of microstructurally short cracks in polycrystals under cyclic loading Journal of Materials Research 34 3523-3534 (2019) abstract
G. Sutmann, Multi-level load balancing for parallel particle simulations Particles 2019 80-92 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations Physical Review Materials 3 103605 (2019) abstract
B. J. Schaefer, P. Sonnweber-Ribic, A. Hartmaier, Micromechanical modelling of the influence of strain ratio on fatigue crack initiation in a martensitic steel Materials 12 2852 (2019) abstract
W. Amin, M. A. Ali, N. Vajragupta, et al. Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model Materials 12 2977 (2019) abstract
X. Huang, R. Janisch, Partitioning of interstitial segregants during decohesion: a DFT case study of the Σ3 symmetric tilt grain boundary in ferritic steel Materials 12 2971 (2019) abstract
D. G. Sangiovanni, J. Klarbring, D. Smirnova, et al. Superioniclike diffusion in an elemental crystal: bcc titanium Physical Review Letters 123 105501 (2019) abstract
Y. Jiang, S. Zomorodpoosh, I. Roslyakova, et al. Thermodynamic re-assessment of the binary Cr–Ta system down to 0 K International Journal of Materials Research 110 797-807 (2019) abstract
H. Hijar, R. Halver, G. Sutmann, Spontaneous fluctuations in mesoscopic simulations of nematic liquid crystals Fluctuation and Noise Letters 18 1950011 (2019) abstract
C. Wang, M. A. Ali, S. Gao, et al. Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys Acta Materialia 175 21-34 (2019) abstract
D. Reimann, K. C. Nidadavolu, H. u. Hassan, et al. Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations Frontiers in Materials 6 181 (2019) abstract
O. Shchyglo, G. Du, J. K. Engels, et al. Phase-field simulation of martensite microstructure in low-carbon steel Acta Materialia 175 415-425 (2019) abstract
L. Liu, Z. Xu, D. Tian, et al. MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide Industrial Lubrication and Tribology 71 686-691 (2019) abstract
M. R. Hassani, Shear banding in amorphous solids: from correlations of local plastic deformation to percolating shear bands, a molecular dynamics study PhD Thesis Faculty of mechanical engineering, Ruhr-Universität Bochum, Germany abstract
A. Biswas, M. R. G. Prasad, N. Vajragupta, et al. Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components Advanced Engineering Materials 21 1900275 (2019) abstract
Z. Wang, H. Zhang, Z. Li, et al. Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper Wear 430-431 100-107 (2019) abstract
K. Reuther, S. Hubig, I. Steinbach, et al. Solute trapping in non-equilibrium solidification: a comparative model study Materialia 6 100256 (2019) abstract
B. Bocklund, R. Otis, A. Egorov, et al. ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg MRS Communications: Artificial Intelligence Research Letter 9 618-627 (2019) abstract
S. Gao, Z. Yang, M. Grabowski, et al. Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study Metals 9 637 (2019) abstract
A. Sutton, R. Drautz, V. Vitek, Biographical memoirs of fellows of the royal society David Godfrey Pettifor. 9 March 1945—16 October 2017 66 20180038 (2019) abstract
H. M. Sajjad, S. Hanke, Sedat Güler , et al. Modelling cyclic behaviour of martensitic steel with J2 plasticity and crystal plasticity Journal of Materials MDPI 12 1767 (2019) abstract
J. Janssen, S. Surendralal, Y. Lysogorskiy, et al. Pyiron: an integrated development environment for computational materials science Computational Materials Science 163 24-36 (2019) abstract
H. C. Wang, C. Somsen, Y. J. Li, et al. Effect of Nb on improving the impact toughness of Mo-containing low-alloyed steels Journal of Materials Science 54 7307–7321 (2019) abstract
S. Hubig, R. Schiedung, I. Steinbach, Thin interface limit for phase-field models of solidification with local mobility correction arXiv:1905.02965 [physics] - 13 (2019) abstract
J. Kundin, A. Ramazani, U. Prahl, et al. Microstructure evolution of binary and multicomponent manganese steels during selective laser melting: phase-field modeling and experimental validation Metallurgical and Materials Transactions A 50 2022-2040 (2019) abstract
J. Jenke, Automated parametrization and validation of simplified models of the interatomic interaction PhD Thesis Ruhr-Universität Bochum abstract
T. Kalfhaus, M. Schneider, B. Ruttert, et al. Repair of Ni-based single-crystal superalloys using vacuum plasma spray Materials and Design 168 107656 (2019) abstract
C. Meid, M. Eggeler, P. Watermeyer, et al. Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1 Acta Materialia 168 343-352 (2019) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP International Journal of High Performance Computing Applications 33 227-241 (2019) abstract
J. Park, R. Darvishi Kamachali, S.-D. Kim, et al. First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy Scientific Reports 9 3981 (2019) abstract
P. Wang, J. Koßmann, U. R. Kattner, et al. Thermodynamic assessment of the Co-Ta system Calphad 64 205-212 (2019) abstract
N. Wang, T. Hammerschmidt, J. Rogal, et al. Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion Physical Review B 99 094402 (2019) abstract
A. Ferrari, P. Kadletz, T. Chakraborty, et al. Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys Shape Memory and Superelasticity 5 6-15 (2019) abstract
D. Gaertner, K. Abrahams, J. Kottke, et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys Acta Materialia 166 357-370 (2019) abstract
B. J. Schaefer, X. Song, P. Sonnweber-Ribic, et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models Metals 9 368 (2019) abstract
S. Rooein, Experimental analysis and micromechanical modeling of gas diffusion layers (GDL) for PEM fuel cell application Master Thesis MMM abstract
P. Hallensleben, F. Scholz, P. Thome, et al. On crystal mosaicity in single crystal Ni-based superalloys Crystals 9 149 (2019) abstract
A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels Metals 9 291 (2019) abstract
D. Sergeev, B. H. Reis, M. Ziegner, et al. Comprehensive analysis of thermodynamic properties of calcium nitrate J. Chem. Thermodynamics 134 187-194 (2019) abstract
B. J. Schäfer, X. Song, P. Sonnweber-Ribic, et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models Metals 9 368 (2019) abstract
J. Kundin, A. Ramazani, U. Prahl, et al. Phase-field modeling of microstructure evolution of binary and multicomponent alloys during selective laser melting (SLM) TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings - 301-309 (2019) abstract
U. H. Solanki, Influence of the process parameters on melt flow behavior in low pressure sand casting applying numerical and experimental method Master Thesis STKS abstract
D. Qiu, P. Zhao, C. Shen, et al. Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phase-field modeling Acta Materialia 164 799-809 (2019) abstract
X. W. Liu, G. Laplanche, A. Kostka, et al. Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon Journal of Alloys and Compounds 775 1068-1076 (2019) abstract
T. Hammerschmidt, B. Seiser, M. Ford, et al. BOPfox program for tight-binding and analytic bond-order potential calculations Computer Physics Communications 235 221-233 (2019) abstract
M. Afshar, F. Mao, H. Jiang, et al. Modelling of differential scanning calorimetry heating curves for precipitation and dissolution in an Al-Mg-Si alloy Computational Materials Science 158 235-242 (2019) abstract
N. S. Moghaddam, S. Saedi, A. Amerinatanzi, et al. Achieving superelasticity in additively manufactured NiTi in compression without post-process heat treatment Scientific Reports 9 41 (2019) abstract
R. Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 99 014104 (2019) abstract
C. Bonnekoh, U. Jäntsch, J. Hoffmann, et al. The brittle-to-ductile transition in cold rolled tungsten plates: impact of crystallographic texture, grain size and dislocation density on the transition temperature International Journal of Refractory Metals and Hard Materials 78 146-163 (2019) abstract
Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, et al. Transferability of interatomic potentials for molybdenum and silicon Modelling and Simulation in Materials Science and Engineering 27 025007 (2019) abstract
C. L. M. Alves, J. Rezende, D. Senk, et al. Peritectic phase transformation in the Fe–Mn and Fe–C system utilizing simulations with phase-field method Journal of Materials Research and Technology 8 233-242 (2019) abstract
E. Mahmoudinezhad Zirdehi, F. Varnik, Non-monotonic effect of additive particle size on the glass transition in polymers The Journal of Chemical Physics 150 024903 (2019) abstract
H. Ganesan, Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling PhD Thesis Ruhr-Universität Bochum abstract
A. Müller, I. Roslyakova, M. Sprenger, et al. MultOpt++: a fast regression-based model for the development of compositions with high robustness against scatter of element concentrations Modelling and Simulation in Materials Science and Engineering 27 024001 (2019) abstract
J. Kottke, M. Laurent-Brocq, A. Fareed, et al. Tracer diffusion in the Ni-CoCrFeMn system: transition from a dilute solid solution to a high entropy alloy Scripta Materialia 159 94-98 (2019) abstract
Z. Wang, J. Zhang, Z. Xu, et al. Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper Journal of Manufacturing Processes 38 187-195 (2019) abstract
S. Katnagallu, B. Gault, B. Grabowski, et al. Advanced data mining in field ion microscopy Materials Characterization 146 307-318 (2018) abstract
T. Schaffner, A. Hartmaier, M. Pohl, Prediction of the hydrogen-induced damage to ultra-high strength steel concepts Materials Science Forum 941 124-129 (2018) abstract
R. Darvishi Kamachali, C. Schwarze, M. Lin, et al. Numerical benchmark of phase-field simulations with elastic strains: Precipitation in the presence of chemo-mechanical coupling Computational Materials Science 155 541-553 (2018) abstract
M. Grabowski, J. Rogal, R. Drautz, Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys Physical Review Materials 2 123403 (2018) abstract
M. Vaidya, G. M. Muralikrishna, S. V. Divinski, et al. Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Scripta Materialia 157 81-85 (2018) abstract
X. Zhang, B. Grabowski, F. Körmann, et al. Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni Physical Review B 98 224106 (2018) abstract
H. Ganesan, C. Teijeiro Barjas, G. Sutmann, Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres Computational Materials Science 155 439-449 (2018) abstract
H. F. M. A. Salama, Orientation distribution of grain boundary in a multigrain structure with anisotropic interface energy Master Thesis ICAMS, Ruhr-Universität Bochum abstract
S. Gupta, A. Ma, A. Hartmaier, Mechanical twinning induced alteration in the kinetics of martensitic phase transformation in TRIP-maraging steels International Journal of Solids and Structures 155 213-224 (2018) abstract
A. G. Kiiamov, Y. Lysogorskiy, F. G. Vagizov, et al. Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2 Physical Review B 98 214411 (2018) abstract
N. J. Dupin, U. R. Kattner, B. Sundman, et al. Implementation of an effective bond energy formalism in the multicomponent Calphad approach Journal of Research of National Institute of Standards and Technology 123 123020 (2018) abstract
J. Möller, E. Bitzek, R. Janisch, et al. Fracture ab initio: A force-based scaling law for atomistically informed continuum models Journal of Materials Research 33 3750 - 3761 (2018) abstract
Setareh Medghalchi, Advanced characterization of dendritic microstructures in Ni-base superalloys using EBSD, serial sectioning and new image processing techniques Master Thesis LWW abstract
K. Gillner, S. Becker, K. Lang, et al. A method to numerically predict the loading ratio dependency of long crack propagation rates under cyclic loading International Journal of Fatigue 116 234-244 (2018) abstract
W. Amin, J. A. Qayyum, K. Altaf, et al. Metal injection molding process parameters as a function of filling performance of 3D printed polymer mold MATEC Web of Conferences 225 6 (2018) abstract
A. Obaied, Application of machine learning for thermo-physical properties of transition metals Master Thesis Ruhr-Universität Bochum abstract
J. Jenke, A. P. A. Subramanyam, M. Densow, et al. Electronic structure based descriptor for characterizing local atomic environments Physical Review B 98 144102 (2018) abstract
M. R. Hassani, E. Mahmoudinezhad Zirdehi, K. Krok, et al. Long-range strain correlations in 3D quiescent glass forming liquids Europhysics Letters 124 18003 (2018) abstract
J. Lian, F. Shen, X. Jia, et al. An evolving non-associated Hill48 plasticity model accounting for anisotropic hardening and r-value evolution and its application to forming limit prediction International Journal of Solids and Structures 151 20-44 (2018) abstract
T. Li, D. Kent, G. Sha, et al. Nucleation driving force for ω-assisted formation of α and associated ω morphology in β-Ti alloys Scripta Materialia 155 149-154 (2018) abstract
G. Díaz Leines, J. Rogal, Maximum likelihood analysis of reaction coordinates during solidification in Ni The Journal of Physical Chemistry B 122 10934-10942 (2018) abstract
H. u. Hassan, K. Govind, A. Hartmaier, Micromechanical modelling of coupled crystal plasticity and hydrogen diffusion Philosophical Magazine 99 92-115 (2018) abstract
R. Halver, W. Homberg, G. Sutmann, Benchmarking molecular dynamics with OpenCL on many-core architectures Parallel Processing and Applied Mathematics 10778 244-253 (2018) abstract
D. Gaertner, J. Kottke, G. Wilde, et al. Tracer diffusion in single crystalline CoCrFeNi and CoCrFeMnNi high entropy alloys Journal of Materials Research 33 3184-3191 (2018) abstract
J. V. Görler, Phase-field simulation of microstructure evolution coupled to plastic deformation: Application to Ni-base superalloys and low carbon steel PhD Thesis Ruhr-Universität Bochum abstract
I. Stockem, A. Bergman, A. Glensk, et al. Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study Physical Review Letters 121 125902 (2018) abstract
C. Gu, Y. Bao, P. Gan, et al. An experimental study on the impact of deoxidation methods on the fatigue properties of bearing steels Steel Research International 89 1800129 (2018) abstract
B. Ruttert, O. Horst, I. Lopez-Galilea, et al. Rejuvenation of single-crystal Ni-base superalloy turbine blades: Unlimited service life? Metallurgical and Materials Transactions A 49 4262–4273 (2018) abstract
J. K. Engels, S. Gao, W. Amin, et al. Indentation size effects in spherical nanoindentation analyzed by experiment and non-local crystal plasticity Materialia 3 21-30 (2018) abstract
Y. Jiang, S. Zomorodpoosh, I. Roslyakova, et al. Thermodynamic re-assessment of binary Cr-Nb system down to 0 K CALPHAD 62 109-118 (2018) abstract
Z. Wang, J. Zhang, H. u. Hassan, et al. Coupled effect of crystallographic orientation and indenter geometry on nanoindentation of single crystalline copper International Journal of Mechanical Sciences 148 531–539 (2018) abstract
M. Markl, A. Müller, N. Ritter, et al. Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements Metallurgical and Materials Transactions A 49 4134-4145 (2018) abstract
J. Möller, M. Mrovec, I. Bleskov, et al. {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials Physical Review Materials 2 093606 (2018) abstract
N. Volz, C. H. Zenk, R. Cherukuri, et al. Thermophysical and mechanical properties of advanced single crystalline Co-base superalloys Metallurgical and Materials Transactions A 49 4099–4109 (2018) abstract
H. Ganesan, C. Begau, G. Sutmann, MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study Communications in Computer and Information Science 889 112-127 (2018) abstract
S. Starikov, M. Korneva, Description of phase transitions through accumulation of point defects: UN, UO2 and UC Journal of Nuclear Materials 510 373-381 (2018) abstract
D. Smirnova, S. Starikov, A. Vlasova, New interatomic potential for simulation of pure magnesium and magnesium hydrides Computational Materials Science 154 295-302 (2018) abstract
Y. Ikeda, F. Körmann, I. Tanaka, et al. Impact of chemical fluctuations on Stacking-Fault energies of CrCoNi and CrMnFeCoNi high-entropy alloys from first principles Entropy 20 655 (2018) abstract
S. V. Divinski, A. Pokoev, N. Esakkiraja, et al. A mystery of sluggish diffusion in high-entropy alloys: The truth or a myth? Diffusion Foundations 17 69-104 (2018) abstract
G. C. Diyoke, Effect of gravity on dendritic solidification kinetics of binary Al-Mg alloy Master Thesis Ruhr-Universität Bochum abstract
A. Gupta, V. Kulitcki, B. T. Kavakbasi, et al. Non-monotonic effect of precipitation on grain boundary diffusion in Al-based alloys Physical Review Materials 2 073801 (2018) abstract
J. Kundin, R. Schiedung, H. Sohaib, et al. Phase-field modeling of pores and precipitates in polycrystalline systems Modelling and Simulation in Materials Science and Engineering 26 065003 (2018) abstract
H. Sohaib, The study of the effect of porosity on the grain growth in polycrystalline ceramic fibers Master Thesis Ruhr-Universität Bochum abstract
Z. Xu, Z. He, Y. Song, et al. Topic Review: Application of Raman spectroscopy characterization in micro/nano-machining Micromechanics 2018 361 (2018) abstract
A. Gupta, V. Kulitcki, B. Kavakbasi, et al. Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys Physical Review Materials 2 073801 (2018) abstract
A. Ferrari, A. Paulsen, J. Frenzel, et al. Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys Physical Review Materials 2 073609 (2018) abstract
B. Weise, B. Dutta, N. Teichert, et al. Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons Scientific Reports 8 9147 (2018) abstract
K. Gillner, M. Henrich, S. Münstermann, Numerical study of inclusion parameters and their influence on fatigue lifetime International Journal of Fatigue 111 70-80 (2018) abstract
G. Eggeler, P. Wollgramm, K. Neuking, et al. On shear testing of single crystal Ni-base superalloys Metallurgical and Materials Transactions A 49 3951-3962 (2018) abstract
C. Hüter, P. Shanthraj, E. J. McEniry, et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels Metals 8 430 (2018) abstract
X. Zhang, B. Grabowski, T. Hickel, et al. Calculating free energies of point defects from ab initio Computational Materials Science 148 249-259 (2018) abstract
Y. Gong, B. Grabowski, A. Glensk, et al. Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Physical Review B 97 214106 (2018) abstract
R. Cherukuri, Study of thermodynamic and mechanical properties relationship using first-principles CALPHAD amd experimental data for Ni 3%X, X=Re, W, Ru alloys Master Thesis Ruhr-Universität Bochum abstract
D. Smirnova, S. Starikov, I. S. Gordeev , Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations Computational Materials Science 152 51–59 (2018) abstract
E. J. McEniry, T. Hickel, J. Neugebauer, Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures Acta Materialia 150 53-58 (2018) abstract
A. Katre, J. Carrete, T. Wang, et al. Phonon transport unveils the prevalent point defects in GaN Physical Review Materials 2 050602 (2018) abstract
F. Emeis, M. Peterlechner, S. V. Divinski, et al. Grain boundary engineering parameters for ultrafine grained microstructures: Proof of principles by a systematic composition variation in Cu-Ni system Acta Materialia 150 262-272 (2018) abstract
E. Ghobadi, A. Marquardt, E. Zirdehi, et al. The influence of water and solvent uptake on functional properties of shape-memory polymers International Journal of Polymer Science 2018 7819353 (2018) abstract
C. Richter, U. Krupp, M. Zeißig, Ein validiertes Auslegungsverfahren gegen Reibermüdung unter Berücksichtigung plastischer Effekte Teil 1: Versuch und Berechnung Konstruktion 5 83-89 (2018) abstract
S. Makarov, L. Kolotova, S. Starikov, et al. Resonant silicon nanoparticles with controllable crystalline states and nonlinear optical responses Nanoscale 10 11403–11409 (2018) abstract
S. Kirsch, F. Welsch, N. Michaelis, et al. NiTi-based elastocaloric cooling on the macroscale: From basic concepts to realization Energy Technology 6 1567-1587 (2018) abstract
E. Ghobadi, A. Marquardt, E. Mahmoudinezhad Zirdehi, et al. The influence of water and solvent uptake on functional properties of shape-memory polymers International Journal of Polymer Science 2018 7819353 (2018) abstract
M. Gross, F. Varnik, Shear-density coupling for a compressible single-component yield-stress fluid Soft Matter 14 4577-4590 (2018) abstract
A. Waske, B. Dutta, N. Teichert, et al. Coupling phenomena in magnetocaloric materials Energy Technology 6 1429-1447 (2018) abstract
R. Stern, T. Wang, J. Carrete, et al. Influence of point defects on the thermal conductivity in FeSi Physical Review B 97 195201 (2018) abstract
S. Gao, P. Wollgramm, G. Eggeler, et al. A phenomenological creep model for nickelbase single crystal superalloys at intermediate temperatures Modelling and Simulation in Materials Science and Engineering 26 055001 (2018) abstract
M. A. Ali, High temperature creep in Ni-based superalloys Master Thesis Ruhr-Universität Bochum abstract
M. Radek, J.-G. Tenberge, S. Hilke, et al. STEMcl–A multi-GPU multislice algorithm for simulation of large structure and imaging parameter series Ultramicroscopy 188 24-30 (2018) abstract
C. Schwarze, R. Darvishi Kamachali, C. Mießen, et al. Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis Computational Materials Science 147 204-216 (2018) abstract
R. Halver, W. Homberg, G. Sutmann, Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL The journal of supercomputing 74 1522-1533 (2018) abstract
X. Fu, Z. Xu, Z. He, et al. Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing Nuclear Instruments and Methods in Physics Research B (2018) abstract
R. Hadian, B. Grabowski, M. Finnis, et al. Migration mechanisms of a faceted grain boundary Physical Review Materials 2 043601 (2018) abstract
D. Korbmacher, J. von Pezold, S. Brinckmann, et al. Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale Metals 8 280 (2018) abstract
V.I. Razumovskiy, S. V. Divinski, L. Romaner, Solute segregation in Cu: DFT vs. experiment Acta Materialia 147 122-132 (2018) abstract
S. Gupta, P. Kucharczyk, S. Münstermann, et al. Prestraining induced enhancement in the fatigue limit obtained by load increasing thermal method for metastable austenitic stainless steel Steel Research International 89 1700434 (2018) abstract
J. Frenzel, G. Eggeler, E. Quandt, et al. High-performance elastocaloric materials for the engineering of bulk- and micro-cooling devices Materials Research Society 43 280-284 (2018) abstract
M. R. Hassani, P. S. Engels, F. Varnik, Wall effects on spatial correlations of non-affine strain in a 3D model glass EPL Journal 121 18005 (2018) abstract
J. Albina, A. Marusczyk, T. Hammerschmidt, et al. Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations Journal of Materials Chemistry A 6 5687-5694 (2018) abstract
J. Tenkamp, A. Koch, S. Knorrre, et al. Defect-correlated fatigue assessment of A356-T6 aluminum cast alloy using computed tomography based Kitagawa-Takahashi diagrams International Journal of Fatigue 108 25-34 (2018) abstract
S. M. M. Noori, Effect of Si on pearlite transformation in steel Master Thesis Ruhr-Universität Bochum abstract
M. Vaidya, K. G. Pradeep, B. S. Murty, et al. Bulk tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Acta Materialia 146 211-224 (2018) abstract
M. Tian, Microstructural and mechanical investigation of a selective electron beam melted in single crystal Ni-base superalloy Master Thesis Ruhr-Universität Bochum abstract
B. Dutta, F. Körmann, T. Hickel, et al. Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni-Mn-based Heusler alloys Physica Status Solidi b 255 1700455 (2018) abstract
D. Edström, D. G. Sangiovanni, L. Hultman, et al. Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys Acta Materialia 144 376-385 (2018) abstract
M. K. Rajendran, γ − γ ′ Microstructure Evolution in Single Crystal (SX) Ni-base superalloys PhD Thesis Ruhr-Universität Bochum abstract
T. Schaffner, A. Hartmaier, V. Kokotin, et al. Analysis of hydrogen diffusion and trapping in ultra-high strength steel grades Journal of Alloys and Compounds 746 557-566 (2018) abstract
C. Liebscher, M. Yao, P. Dey, et al. Tetragonal fcc-Fe induced by kappa-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory Physiacal Review Materials 2 023804 (2018) abstract
U. Krupp, K. Jahns, K. Balinski, et al. Numerical analysis of diffusion-controlled internal corrosion by the cellular automata approach Defect and Diffusion Forum 383 51-58 (2018) abstract
Z. Zhang, J. Cui, B. Wang, et al. In situ TEM observation of rebonding on fractured silicon carbide Nanoscale 10 6261-6269 (2018) abstract
Y. Ikeda, F. Körmann, B. Dutta, et al. Temperature-dependent phonon spectra of magnetic random solid solutions Computational Materials 4 7 (2018) abstract
J. Wang, G. Madsen, R. Drautz, Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study Modelling and simulation in materials science and engineering 26 025008 (2018) abstract
R. Schiedung, I. Steinbach, F. Varnik, Multi-phase-field method for surface tension induced elasticity Physical Review B 97 035410 (2018) abstract
T. Waurischk, M. Söker, A. Giertler, et al. Slip band formation and crack initiation during very high cycle fatigue of duplex stainless steel – part 1: Mechanical testing and microstructural investigations Fatigue of materials at very high numbers of loading cycles SPRINGER FACHMEDIEN, WIESBADEN 95-110 (2018) abstract
M. Almodallaleh, Anwendungen von automatisierter Datenverarbeitung auf Doppelscherversuche von Nickelbasissuperlegierung Master Thesis Ruhr-University Bochum abstract
D. G. Sangiovanni, A. B. Mei, D. Edström, et al. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands Physical Review B 97 035406 (2018) abstract
M. Naderi, M. Peterlechner, S. V. Divinski, et al. The effect of pre-annealing on defects, microstructure and recrystallization of ultra-fine grained Al produced by high-pressure torsion Materials Science and Engineering A 708 171-180 (2017) abstract
M. Tegeler, Massively parallel multiphase field simulations PhD Thesis Ruhr-Universität Bochum abstract
S. Gao, U. Gogilan, A. Ma, et al. Numerically efficient microstructure-based calculation of internal stresses in superalloys Modelling and Simulation in Materials Science and Engineering 26 025001 (2017) abstract
T. Chakraborty, Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
A. Mishra, First principles calculations on field evaporation from metal surfaces Master Thesis MPIE Düsseldorf, Ruhr-Universität Bochum abstract
A. Izardar, Investigation of self-diffusion in Mo using classical molecular dynamics simulations Master Thesis Ruhr-Universität Bochum abstract
L. Zhu, B. Grabowski, J. Neugebauer, Efficient approach to compute melting properties fully from ab initio with application to Cu Physical Review B 96 224202 (2017) abstract
E. Pogorelov, J. Kundin, Programs for the calculation of the spinodal decomposition growth rate and the spinodal gap in nanoparticles Comp. Mater Sci. Data in Brief 15 840-850 (2017) abstract
T. Pradhan, Comparison of various interatomic potentials for point-defect migration in transition metals Master Thesis Ruhr-Universität Bochum abstract
C. Schwarze, Simulation and Investigation of Precipitation in Aluminium Alloys PhD Thesis Ruhr-Universität Bochum abstract
K. Gillner, S. Münstermann, Numerically predicted high cycle fatigue properties through representative volume elements of the microstructure International Journal of Fatigue 105 219-234 (2017) abstract
U. Krupp, A. Giertler, K. Koschella, Microscopic damage evolution during very‐high‐cycle fatigue (VHCF) of tempered martensitic steel Fatigue and Fracture of Engineering Materials and Structures 40 1731-1740 (2017) abstract
A. Leineweber, T. Hickel, B. Azimi-Manavi, et al. Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored Acta Materialia 140 433-442 (2017) abstract
Q. Zheng, A. B. Mei, M. Tuteja, et al. Phonon and electron contributions to the thermal conductivity of VNχ epitaxial layers Physical Review Materials 1 065002 (2017) abstract
M. J. Yao, E. Welsch, D. Ponge, et al. Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel Acta Materialia 140 258-273 (2017) abstract
M. Ipekoglu, O. Erbas, H. u. Hassan, Comparison of deep drawability of AA5754-H22 and AA6061-T6 aluminum alloys for automotive applications Materials Testing, Materialprüfung 59 1003-1008 (2017) abstract
N. Vajragupta, H. u. Hassan, A. Hartmaier, Towards prediction of springback in deep drawing using a micromechanical modeling scheme Procedia Engineering 207 60-65 (2017) abstract
H. Alvaro Galue, G. Díaz Leines, Origin of spectral band patterns in the cosmic unidentified infrared emission Physical Review Letters 119 171102 (2017) abstract
D. Liu, D. Huang, S. Liu, et al. Composition-dependent tracer diffusion coefficients in the B2 Ni–Al–Ti alloy via a combination of radiotracer and diffusion couple techniques Journal of Alloys and Compounds 720 332-339 (2017) abstract
M. Boeff, H. u. Hassan, A. Hartmaier, Micromechanical modeling of fatigue crack initiation in polycrystals Journal of Materials Research 32 4375-4386 (2017) abstract
D. M. Alfaouri, Atomistic modeling of interfaces between topologically close-packed and cubic structures Master Thesis Ruhr-Universität Bochum abstract
M. Kanani, A. Hartmaier, R. Janisch, The shear instability energy: A new parameter for materials design? Modelling and Simulation in Materials Science and Engineering 25 075009 (2017) abstract
D. Gambino, D. G. Sangiovanni, B. Alling, et al. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN Physical Review B 96 104306 (2017) abstract
E. Pogorelov, J. Kundin, M. Fleck, Analysis of the dependence of spinodal decomposition in nanoparticles on boundary reaction rate and free energy of mixing Computational Materials Science 140 105-112 (2017) abstract
N. Vajragupta, S. Ahmed, M. Boeff, et al. Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity Physical Mesomechanics 20 100-108 (2017) abstract
Z. Li, F. Körmann, B. Grabowski, et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity Acta Materialia 136 262-270 (2017) abstract
J. Burow, J. Frenzel, C. Somsen, et al. Grain nucleation and growth in deformed NiTi shape memory alloys: An in situ TEM study Shape Memory and Superelasticity 3 347–360 (2017) abstract
F. Körmann, Y. Ikeda, B. Grabowski, et al. Phonon broadening in high entropy alloys Computational Materials 3 36 (2017) abstract
T. Hammerschmidt, A. Bialon, R. Drautz, Structure map including off-stoichiometric and ternary sp-d-valent compounds Modelling and Simulation in Materials Science and Engineering 25 074002 (2017) abstract
Z. B. Wang, S. V. Divinski, Z. P. Luo, et al. Revealing interfacial diffusion kinetics in ultra-fine laminated Ni with low-angle grain boundaries Materials Research Letters 5 577-583 (2017) abstract
H. J. Maier, E. Karsten, A. Paulsen, et al. Mircrostructural evolution and functional fatigue of a Ti-25Ta high-temperature shape memory alloy International Journal of Materials Research 32 4287-4295 (2017) abstract
P. Hallensleben, H. J. Schaar, P. Thome, et al. On the evolution of cast microstructures during processing of single crystal Ni-base superalloys using a Bridgman seed technique Materials & Design 128 98-111 (2017) abstract
U. Krupp, A. Giertler, K. Koschella, The significance of microstructure inhomogeneities during VHCF of tempered martensitic steel Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden (2017) abstract
T. Ungar, J. Frenzel, S. Gollerthan, et al. On the competition between the stress-induced formation of martensite and dislocation plasticity during crack propagation in pseudoelastic NiTi shape memory alloys Journal of Materials Research 32 4433-4442 (2017) abstract
Y. Liang, Nucleation in Ni-Al alloys - an atomistic study Master Thesis Ruhr-Universität Bochum abstract
M. Tegeler, A. Monas, O. Shchyglo, et al. Effect of microstructure during dendritic solidification on melt flow: A phase-field lattice-Boltzmann study Proceedings of the 6th Decennial International Conference on Solidification Processing (2017) abstract
E. J. McEniry, T. Hickel, J. Neugebauer, Hydrogen behaviour at twist {110} grain boundaries in α-Fe Philosophical Transactions of The Royal Society A 375 20160402 (2017) abstract
D. Naujoks, Y. M. Eggeler, P. Hallensleben, et al. Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation Acta Materialia 138 100-110 (2017) abstract
A. Marusczyk, Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries PhD Thesis Ruhr-Universität Bochum abstract
A. Giertler, N. Heilemann, B. Dönges, et al. Evaluation of three-dimensional microstructural effects on damage evolution during VHCF loading of a duplex stainless steel – Mechanisms of damage evolution and corresponding fatigue life Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden (2017) abstract
A. Marusczyk, J. Albina, T. Hammerschmidt, et al. Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3 Journal of Materials Chemistry A 5 15183-15190 (2017) abstract
C. Hüter, J. Neugebauer, G. Boussinot, et al. Modelling of grain boundary dynamics using amplitude equations Continuum Mechanics and Thermodynamics 29 895-911 (2017) abstract
M. Kulosa, M. Neumann, M. Boeff, et al. A study on microstructural parameters for the characterization of granular porous ceramics using a combination of stochastic and mechanical modeling International Journal of Applied Mechanics 09 1750069 (2017) abstract
M. Vaidya, K. G. Pradeep, B. S. Murty, et al. Radioactive isotopes reveal a non sluggish kinetics of grain boundary diffusion in high entropy alloys Scientific Reports 7 12273 (2017) abstract
R. Schiedung, R. Darvishi Kamachali, I. Steinbach, et al. Multi-phase-field model for surface and phase-boundary diffusion Physical Review E 96 012801 (2017) abstract
T. A. Timmerscheidt, P. Dey, D. Bogdanovski, et al. The role of κ-carbides as hydrogen traps in high-Mn steels Metals 7 264 (2017) abstract
G. Sutmann, H. Ganesan, C. Begau, Cluster formation in stochastic disk systems AIP Conference Proceedings 1863 560089 (2017) abstract
E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler, et al. Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature Procedia Computer Science 108 265-271 (2017) abstract
L. Huber, B. Grabowski, M. Militzer, et al. Ab initio modelling of solute segregation energies to a general grain boundary Acta Materialia 132 138-148 (2017) abstract
S. Tumminello, N. Del Negro, C. Carrascal, et al. Multiphase characterization of Cu-In-Sn alloys with 17 at.% Cu and comparison with calculated phase equilibria Journal of Phase Equilibria and Diffusion 38 276-287 (2017) abstract
F. Körmann, A. V. Ruban, M. Sluiter, Long-ranged interactions in bcc NbMoTaW high-entropy alloys Materials Research Letters 5 35-40 (2017) abstract
I. Roslyakova, Modeling thermodynamical properties by segmented non-linear regression PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
K. Koschella, A. Giertler, U. Krupp, Significance of the microstructure hierarchy on VHCF crack initiation and propagation in tempered martensitic steel Proceedings of the 14th International Conference on Fracture, Rhodes 1 (2017) abstract
C. Freysoldt, On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations Computational Materials Science 133 71-81 (2017) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Origin of structural modulations in ultrathin Fe films on Cu(001) Physical Review Letters 118 236101 (2017) abstract
T. Schablitzki, J. Rogal, R. Drautz, A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy Philosophical Transactions of The Royal Society A 375 20160404 (2017) abstract
C. Richter, U. Krupp, M. Zeißig, Plastic effects on high cycle fatigue at the edge of contact of turbine blade fixtures Proceedings of ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition, Charlotte, U.S.A 7A V07AT31A008 (2017) abstract
S. Vakili, I. Steinbach, F. Varnik, On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution Procedia Computer Science 108 1852-1862 (2017) abstract
S. Münstermann, J. Lian, B. Wu, Modelling of ductile fracture under non-proportional strain paths Proceedings of the 14th International Conference on Fracture, Rhodes 1 (2017) abstract
M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, et al. Parallel multiphase field simulations with OpenPhase Computer Physics Communications 215 173 - 187 (2017) abstract
C. Schwarze, A. Gupta, T. Hickel, et al. Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling Physical Review B 95 174101 (2017) abstract
J. Kundin, A. Choudhary, Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations Modelling and Simulation in Materials Science and Engineering 25 055004 (2017) abstract
B. Wu, N. Vajragupta, J. Lian, et al. Prediction of plasticity and damage initiation behaviour of C45E + N steel by micromechanical modelling Materials & Design 121 154-166 (2017) abstract
C. Teijeiro Barjas, H. Ganesan, R. Halver, et al. Towards a flexible cell-based framework for parallel scale-bridging simulations in materials science: A first case study Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary Paper 24 (2017) abstract
G. Díaz Leines, R. Drautz, J. Rogal, Atomistic insight into the non-classical nucleation mechanism during solidification in Ni The Journal of Chemical Physics 146 154702 (2017) abstract
S. V. Divinski, Tracer diffusion and understanding the atomic mechanisms of diffusion Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques ELSEVIER 55-78 (2017) abstract
K. Schacht, A. H. Motaman, U. Prahl, et al. A unified dislocation density-dependent physical-based constitutive model for cold metal forming Proceedings of the 20th International ESAFORM Conference on Material Forming: ESAFORM 2017 1896 160020 (2017) abstract
A. Hartmaier, Vom Atom zum Bauteil und zurück Physik in unserer Zeit 48 190-197 (2017) abstract
V. Hieronymus-Schmidt, H. Rösner, A. Zaccone, et al. Shear banding in metallic glasses described by alignments of Eshelby quadrupoles Physical Review B 95 134111 (2017) abstract
R. Darvishi Kamachali, C. Schwarze, Inverse ripening and rearrangement of precipitates under chemomechanical coupling Computational Materials Science 130 292-296 (2017) abstract
A. Paul, T. Launila, S. V. Divinski, Defects, driving forces and definitions of diffusion coefficients in solids Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques ELSEVIER 1-54 (2017) abstract
S. V. Divinski, Defects and diffusion in ordered compounds Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques ELSEVIER 449-517 (2017) abstract
G. Laplanche, T. Birk, S. Schneider, et al. Effect of temperature and texture on the reorientation of martensite variants in NiTi shape memory alloys Acta Materialia 127 143-152 (2017) abstract
J. Kundin, Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters Modelling and Simulation in Materials Science and Engineering 25 045008 (2017) abstract
D. Gaertner, G. Wilde, S. V. Divinski, Grain boundary diffusion and segregation of 57Co in high-purity copper: Radiotracer measurements in B and C diffusion regimes Acta Materialia 127 407-415 (2017) abstract
X. Zhang, B. Grabowski, F. Körmann, et al. Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures Physical Review B 95 165126 (2017) abstract
M. Densow, Accessing descriptions for transferability using high-throughput calculations Master Thesis Ruhr-Universität Bochum abstract
A. Gupta, B. T. Kavakbasi, B. Dutta, et al. Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc Physical Review B 95 094307 (2017) abstract
P. Dey, R. Nazarov, B. Dutta, et al. Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides Physical Review B 95 104108 (2017) abstract
S. Gao, M. Fivel, A. Ma, et al. 3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model Journal of the Mechanics and Physics of Solids 102 209-223 (2017) abstract
K. Jahns, M. Landwehr, J. Wübbelmann, et al. Modelling of intergranular oxidation by the cellular automata approach Oxidation of Metals 87 285-295 (2017) abstract
Z. Pei, X. Zhang, T. Hickel, et al. Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg Computational Materials 3 6 (2017) abstract
V. Khalili, J. Khalil-Allafi, J. Frenzel, et al. Bioactivity and electrochemical behavior of hydroxyapatite-silicon-multi walled carbon nano-tubes composite coatings synthesized by EPD on NiTi alloys in simulated body fluid Materials Science and Engineering C 71 473-482 (2017) abstract
H. Dette, J. Gösmann, C. Greiff, et al. Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries Acta Materialia 125 145-155 (2017) abstract
N. Ibrahim, M. Peterlechner, F. Emeis, et al. Mechanical alloying via high-pressure torsion of the immiscible Cu50Ta50 system Materials Science and Engineering A 685 19-30 (2017) abstract
J. Hiebeler, Recovery and Recrystallization during hot deformation in austenitic steel PhD Thesis Ruhr-Universität Bochum abstract
A. N. C. Ladines, R. Drautz, T. Hammerschmidt, Ab-initio study of C and N point defects in the C14-Fe2Nb phase Journal of Alloys and Compounds 693 1315-1322 (2017) abstract
J. V. Görler, I. Lopez-Galilea, L. Mujica, et al. Topological phase inversion after long-term thermal exposure of nickel-base superalloys: Experiment and phase-field simulation Acta Materialia 124 151-158 (2017) abstract
A. Kwiatkowski da Silva, G. P. Leyson, M. Kuzmina, et al. Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling Acta Materialia 124 305-315 (2017) abstract
A. Wieczorek, J. Frenzel, M. Schmidt, et al. Optimizing Ni-Ti-based shape memory alloys for ferroic cooling Functional Materials Letters 10 1740001 (2017) abstract
Y. Buranova, V. Kulitskiy, M. Peterlechner, et al. Al3(Sc,Zr)-based precipitates in Al–Mg alloy: Effect of severe deformation Acta Materialia 124 210-224 (2017) abstract
M. Mikula, D. G. Sangiovanni, D. Plašienka, et al. Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition Journal of Applied Physics 121 155304 (2017) abstract
I. Häusler, C. Schwarze, M. U. Bilal, et al. Precipitation of T1 and θ′ phase in Al-4Cu-1Li-0.25Mn during age hardening: Microstructural investigation and phase-field simulation Materials 10 117 (2017) abstract
B. Konkena, J. Masa, A. J. Botz, et al. Metallic NiPS3@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction ACS Catalysis 7 229–237 (2017) abstract
V. V. Popov, E. N. Popova, D. D. Kuznetsov, et al. Evolution of Ni structure under ECAP and DCAP and further annealing Materials Science Forum 879 1507-1512 (2017) abstract
W. Ko, S. Maisel, B. Grabowski, et al. Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys Acta Materialia 123 90-101 (2017) abstract
J. Carrete, B. Vermeersch, A. Katre, et al. almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials Computer Physics Communications 220 351-362 (2017) abstract
P.B. Straumal, M. Wegner, D.V. Shangina, et al. Diffusion of 63Ni in the severely deformed ultrafine grained Cu-base alloys Scripta Materialia 127 141-145 (2017) abstract
D. Edström, D. G. Sangiovanni, L. Hultman, et al. Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation Journal of Applied Physics 121 025302 (2017) abstract
C. Brecher, W. Bleck, J. Feldhusen, et al. Multi-technology platforms (MTPs) Integrative Production Technology: Theory and Applications SPRINGER INT. PUBL. SWITZERLAND, CHAM 369-514 (2017) abstract
M. Mikula, M. Truchlý, D. G. Sangiovanni, et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries Journal of Vacuum Science & Technology A 35 060602 (2017) abstract
M. Q. Jiang, G. Wilde, L. H. Dai, Shear band dilatation in amorphous alloys Scripta Materialia 127 54-57 (2017) abstract
T. Wang, J. Carrete, A. Roekeghem, et al. Ab initio phonon scattering by dislocations Physical Review B 95 7 (2017) abstract
R. Stern, Thermal effects on electrical and dynamical properties of solids PhD Thesis Ruhr-Universität Bochum abstract
Y. Lin, M. Mrovec, V. Vitek, Development of bond-order potentials for bcc transition metals Solid State Phenomena 258 3-10 (2017) abstract
D. Guedes, S. Barrez, F. Thébault, et al. Modeling and experimental insights of sulfide stress cracking corrosion mechanism NACE International Corrosion 2017 Conference Proceedings 9328 (2017) abstract
B. Dongre, T. Wang, G. Madsen, Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity Modelling and Simulation in Materials Science and Engineering 25 8 (2017) abstract
S. Menon, Transition path sampling of seeded nucleation during solidification in nickel Master Thesis Ruhr-Universität Bochum abstract
H. Kobayashi, R. Halver, G. Sutmann, et al. Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results Polymers 9 1-19 (2017) abstract
P. B. Straumal, M. Wegner, D. V. Shangina, et al. Diffusion of 63Ni in the severely deformed ultrafine grained Cu-base alloys Scripta Materialia 127 141-145 (2017) abstract
W. Bleck, C. Brecher, M. Herty, et al. Integrated computational materials and production engineering (ICMPE) Integrative Production Technology: Theory and Applications SPRINGER INT. PUBL. SWITZERLAND, CHAM 253-364 (2017) abstract
I. Steinbach, Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe Zeitschrift fur Naturforschung A 72 51–58 (2017) abstract
T. Chakraborty, J. Rogal, R. Drautz, Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys Physical Review B 94 224104 (2016) abstract
I. Roslyakova, B. Sundman, H. Dette, et al. Modeling of Gibbs energies of pure elements down to 0 K using segmented regression CALPHAD Journal 55 165-180 (2016) abstract
A. K. Vatti, An ab initio study of muscovite mica and formation energy of ions in liquid water PhD Thesis Ruhr-Universität Bochum abstract
D. Sopu, J. Rogal, R. Drautz, Thermodynamic and kinetic solid-liquid interface properties from transition path sampling The Journal of Chemical Physics 145 244703 (2016) abstract
P. Schaffnit, C. Stallybrass, H. J. Schaar, et al. Phase field modeling of the phase transformation in the coarse-grained heat-affected zone of large diameter linepipes Mathematical Modelling of Weld Phenomena 11 VERLAG DER TECHNISCHEN UNIVERSITäT GRAZ, GRAZ 11 123-134 (2016) abstract
B. Sundman, U. R. Kattner, C. Sigli, et al. The OpenCalphad thermodynamic software interface Computational Materials Science 125 188-196 (2016) abstract
U. Krupp, A. Giertler, M. Söker, et al. The influence of microstructure heterogeneities on the very high cycle fatigue behavior of duplex stainless steel Solid State Phenomena 258 255-258 (2016) abstract
J. Wang, Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron PhD Thesis Ruhr-Universität Bochum abstract
M. Vaidya, S. Trubel, B. S. Murty, et al. Ni tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Journal of Alloys and Compounds 688 994-1001 (2016) abstract
A. Ma, A. Hartmaier, A crystal plasticity smooth-particle hydrodynamics approach and its application to equalchannel angular pressing simulation Modelling and Simulation in Materials Science and Engineering 24 085011 (2016) abstract
H. u. Hassan, F. Maqbool, A. Güner, et al. Springback prediction and reduction in deep drawing under influence of unloading modulus degradation International Journal of Material Forming 9 619–633 (2016) abstract
S. Bhattacharya, G. Madsen, A novel p-type half-Heusler from high-throughput transport and defect calculations Journal of Materials Chemistry C 4 11261-11268 (2016) abstract
F. Kazemi, Effect of boron additions during dendritic solidification on the microstructure and mechanical properties Master Thesis Ruhr-Universität Bochum abstract
H. Heyn, Molecular Dynamics Simulation of nanoindentation of cc and bcc systems: Influence of hydrogen on vacancies Master Thesis Ruhr-Universität Bochum abstract
J. Hiebeler, K. Khlopkov, O. Shchyglo, et al. Modelling of flow behaviour and dynamic recrystallization during hot deformation of MS-W 1200 using the phase field framework MATEC Web of Conferences 80 01003 (2016) abstract
R. Scholz, R.-M. Mittendorf, J. K. Engels, et al. Direction-dependent mechanical characterization of cellulose-based composite vulcanized fiber Materials Testing 58 813-817 (2016) abstract
Y. Lin, M. Mrovec, V. Vitek, Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding Modelling and Simulation in Materials Science and Engineering 24 085001 (2016) abstract
R. Stern, G. Madsen, Ab initio investigation of the anomalous phonon softening in FeSi Physical Review B 94 144304 (2016) abstract
M. Kulosa, Modellierung der elastischen und thermischen Eigenschaften sowie des Schädigungsverhaltens poröser partikelbasierter Keramiken PhD Thesis Ruhr-Universität Bochum abstract
G. Du, Phase-field simulation of lath martensite in low-carbon steel PhD Thesis Ruhr-Universität Bochum abstract
E. Borukhovich, M. Boeff, A. Monas, et al. Full-field simulation of solidification and forming of polycrystals MATEC Web of Conferences 80 02014 (2016) abstract
P.A.T. Olsson, M. Mrovec, M. Kroon, First principles characterisation of brittle transgranular fracture of titanium hydrides Acta Materialia 118 362-373 (2016) abstract
A. Monas, Phase-field simulation of morphology evolution during eutectic solidification PhD Thesis Ruhr-Universität Bochum abstract
N. Alemayehu, I. Steinbach, Phase field modeling of intercalation kinetics: A finite interface dissipation approach MRS Communications 6 270-282 (2016) abstract
R. Sivanesapillai, N. Falkner, A. Hartmaier, et al. A CSF-SPH method for simulating drainage and imbibition at pore-scale resolution while tracking interfacial areas Advances in Water Resources 1 212-234 (2016) abstract
M. U. Bilal, Growth kinetics and coherency loss from θ´ to θ in Al-Cu alloy: A phase-field study Master Thesis Ruhr-Universität Bochum abstract
C. Zenk, S. Neumeier, M. Kolb, et al. The role of the base element in γ-strengthened cobalt/nickel-base superalloys Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys 971-980 (2016) abstract
R. Hameed, Micromechanical modeling of strength of tempered martensitic steels based on crystal plasticity PhD Thesis Ruhr-Universität Bochum abstract
X. Zhang, T. Hickel, J. Rogal, et al. Interplay between interstitial displacement and displacive lattice transformations Physical Review B 94 104109 (2016) abstract
T. Hammerschmidt, J. Koßmann, C. Zenk, et al. The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys 89-96 (2016) abstract
E. Borukhovich, G. Du, M. Stratmann, et al. Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture Materials 9 673 (2016) abstract
V. Bhogireddy, Liquid metal induced grain boundary embrittlement: A multi-scale study PhD Thesis Ruhr-Universität Bochum abstract
M. R. Hassani, P. S. Engels, D. Raabe, et al. Localized plastic deformation in a model metallic glass: A survey of free volume and local force distributions Journal of Statistical Mechanics: Theory and Experiment 2016 084006 (2016) abstract
J. Wang, R. Janisch, G. Madsen, et al. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries Acta Materialia 115 259-268 (2016) abstract
O. Shchyglo, T. Hammerschmidt, M. Čák, et al. Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel Materials 9 669 (2016) abstract
S. Bhattacharya, R. Chmielowski, G. Dennler, et al. Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations Journal of Materials Chemistry A 4 11086-11093 (2016) abstract
J. Leuthold, G. Reglitz, M. Wegner, et al. Local texture-microstructure correlation due to deformation localization in ECAP-processed nickel Materials Science and Engineering A 669 196-204 (2016) abstract
P. Camargos Macieira, Simulation of the microstructure evolution during hot rolling of VDM® alloy 718 Master Thesis Ruhr-Universität Bochum abstract
R. Stern, B. Dongre, G. Madsen, Extrinsic doping of the half-Heusler compounds Nanotechnology 27 334002 (2016) abstract
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations Computer Physics Communications 204 64-73 (2016) abstract
M. F. Schröder, Lattice dynamics in hybrid-perovskites Master Thesis Ruhr-Universität Bochum abstract
S. Abbas, Size effect in mechanical properties of multilayered material by accumulative roll bonding Master Thesis Ruhr-Universität Bochum abstract
G. Sutmann, Green’s function enriched Poisson solver for electrostatics in many-particle systems Proceedings of the International Conference on Numerical Analysis and Applied Mathematics 1738 480092 (2016) abstract
V. Paidar, M. Čák, Three types of dislocation core structure in B2 alloys Intermetallics 73 21-25 (2016) abstract
S. Schreiber, Simulation of plastic deformation in α-FeC with analytic bond-order potentials PhD Thesis Ruhr-Universität Bochum abstract
I. Binkowski, J. Horbach, S. V. Divinski, et al. Shear band relaxation in a deformed bulk metallic glass Acta Materialia 109 330-340 (2016) abstract
A. P. A. Subramanyam, A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron Master Thesis Ruhr-Universität Bochum abstract
D. Di Stefano, R. Nazarov, T. Hickel, et al. First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe Physical Review B 93 184108 (2016) abstract
A. A. H. Breidi, S. G. Fries, M. Palumbo, et al. First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys Computational Materials Science 117 45-53 (2016) abstract
R. Sivanesapillai, Pore-scale study of non-Darcian fluid flow in porous media using smoothed-particle hydrodynamics PhD Thesis Ruhr-Universität Bochum abstract
M. Boeff, Micromechanical modelling of fatigue crack initiation and growth PhD Thesis Ruhr-Universität Bochum abstract
R. Halver, G. Sutmann, Multi-threaded construction of neighbour lists for particle systems in OpenMP Parallel Processing and Applied Mathematics SPRINGER INT. PUBL. SWITZERLAND, CHAM 9574 153-165 (2016) abstract
B. Reinholz, S. Brinckmann, A. Hartmaier, et al. Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys Acta Materialia 108 197-206 (2016) abstract
A. A. H. Breidi, S. G. Fries, A. V. Ruban, Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study Physical Review B 93 144106 (2016) abstract
A. Bialon, T. Hammerschmidt, R. Drautz, Three-parameter crystal-structure prediction for sp-d‐valent compounds Chemistry of Materials 28 2550-2556 (2016) abstract
K. Cheng, L. Zhang, C. Schwarze, et al. Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering International Journal of Materials Research 107 309-314 (2016) abstract
S. Neumeier, H. U. Rehman, J. Neuner, et al. Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo Acta Materialia 106 304-312 (2016) abstract
P. L. Veluvali, Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys Master Thesis Ruhr-Universität Bochum abstract
Y. Di, J. Lian, B. Wu, et al. The second blind Sandia Fracture Challenge: Improved MBW model predictions for different strain rates International Journal of Fracture 198 149-165 (2016) abstract
E. Turchenko, Automated data proceeding and its application to creep experiments Master Thesis Ruhr-Universtität Bochum abstract
E. Turchenko, Automated data proceeding and its application to creep experiments Master Thesis Ruhr-Universität Bochum abstract
M. Dakshinamurthy, Micromechanical modeling of the effect of transformation induced plasticity on crack propagation in multiphase steels Master Thesis Ruhr-Universität Bochum abstract
B. L. Boyce, S. L. B. Kramer, T. R. Bosiljevac, et al. The second Sandia Fracture Challenge: Predictions of ductile failure under quasi-static and moderate-rate dynamic loading International Journal of Fracture 198 5-100 (2016) abstract
Y. Buranova, H. Rösner, S. V. Divinski, et al. Quantitative measurements of grain boundary excess volume from HAADF-STEM micrographs Acta Materialia 106 367-373 (2016) abstract
I. Lopez-Galilea, J. Koßmann, A. Kostka, et al. The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1 Journal of Materials Science 51 2653-2664 (2016) abstract
M. Kanani, A. Hartmaier, R. Janisch, Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys Acta Materialia 106 208-218 (2016) abstract
C. Schwarze, R. Darvishi Kamachali, I. Steinbach, Phase-field study of Zener drag and pinning of cylindrical particles in polycrystalline materials Acta Materialia 106 59-65 (2016) abstract
S. Surendralal, Automated calculations for charged point defects in magnesium oxide and iron oxides Master Thesis Ruhr-Universität Bochum abstract
G. Díaz Leines, J. Rogal, Comparison of minimum-action and steepest-descent paths in gradient systems Physical Review E 93 022307 (2016) abstract
C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser, et al. Complexity analysis of simulations with analytic bond-order potentials Modelling and Simulation in Materials Science and Engineering 24 025008 (2016) abstract
S. Sampath, R. Rementeria, X. Huang, et al. The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite Journal of Alloys and Compounds 673 289-294 (2016) abstract
T. Hammerschmidt, A. N. C. Ladines, J. Koßmann, et al. Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases Crystals 6 18 (2016) abstract
H. R. Hajiyani, Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials PhD Thesis Ruhr-Universität Bochum abstract
C. Zenk, S. Neumeier, N. M. Engl, et al. Intermediate Co/Ni-base model superalloys — Thermophysical properties, creep and oxidation Scripta Materialia 112 83-86 (2016) abstract
R. Chmielowski, S. Bhattacharya, W. Xie, et al. High thermoelectric performance of tellurium doped paracostibite Journal of Materials Chemistry C 15 3094-3100 (2016) abstract
A. Asaadi, Molecular dynamics simulations of nano-indentation in lamellar γ-γ' microstructures of TiAl Master Thesis Ruhr-Universität Bochum abstract
M. Wambach, R. Stern, S. Bhattacharya, et al. Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments Advanced Electronic Materials 2 1500208 (2016) abstract
V. Begum, Parallelization of Wolff single-cluster algorithm in 2D Ising model with MPI Master Thesis Ruhr-Universität Bochum abstract
I. S. Golovin, V. V. Palacheva, A. I. Bazlov, et al. Diffusionless nature of D03 → L12 transition in Fe3Ga alloys Journal of Alloys and Compounds 656 897-902 (2016) abstract
V. Kulitskiy, S. Malopheyev, Y. Buranova, et al. Ultrafine-grained structure produced by FSW and ECAP in Al-Mg-Sc-Zr alloy: Comparison Materials Science Forum 838 379-384 (2016) abstract
C. Steger, Optimierung des Lagenaufbaus für ein Monocoque in Sandwichbauweise Master Thesis Ruhr-Universität Bochum abstract
S. Gao, 3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
X. Pang, R. Janisch, A. Hartmaier, Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations Modelling and Simulation in Materials Science and Engineering 24 015007 (2016) abstract
S. Papenkort, Simulation von Ermüdungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions Master Thesis ICAMS, Ruhr-Universität Bochum abstract
J. Duncan, A. N. Harjunmaa, R. Terrell, et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations Physical Review Letters 116 035701 (2016) abstract
N. Nollmann, I. Binkowski, V. Schmidt, et al. Impact of micro-alloying on the plasticity of Pd-based bulk metallic glasses Scripta Materialia 111 119-122 (2016) abstract
T. Lyu, Microstructure and micromechanical modelling of AI-Cu dissimilar material connections Master Thesis Ruhr-Universität Bochum abstract
P. S. Engels, A multi-phase-field simulation approach incorprating finite, elasto-plastic deformations PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
J. V. Görler, S. Brinckmann, O. Shchyglo, et al. Gamma-channel stabilization mechanism in Ni-base superalloys Philosophical Magazine Letters 95 519-525 (2015) abstract
L. Poggenpohl, Entwicklung eines mechanischen Ersatzmodells zur Beschreibung gesinterter Keramiken Master Thesis Ruhr-Universität Bochum abstract
D. Yan, Micromechanically guided design of graded ultra-fine-grained dual-phase steel PhD Thesis Ruhr-Universität Bochum abstract
X. Zhang, Structural transformations in Fe-C alloys: From atomistic simulations to a microscopic understanding PhD Thesis Ruhr-Universität Bochum abstract
C. P. Race, R. Hadian, J. von Pezold, et al. Mechanisms and kinetics of the migration of grain boundaries containing extended defects Physical Review B 92 174115 (2015) abstract
E. Borukhovich, Consistent coupling of geometrically non-linear finite deformation with alloy chemistry and diffusion within the phase-field framework PhD Thesis Ruhr-Universität Bochum abstract
D. C. Ma, B. Grabowski, F. Körmann, et al. Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Acta Materialia 100 90-97 (2015) abstract
A. Monas, P. Bloembergen, W. Dong, et al. Simulations of the eutectic transformations in the platinum–carbon system International Journal of Thermophysics 36 3366-3383 (2015) abstract
D. Novokshanov, B. Döbereiner, M. Sharaf, et al. A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm Engineering Fracture Mechanics 148 281-303 (2015) abstract
A. A. Gießmann, The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel PhD Thesis Ruhr-Universität Bochum abstract
T. Wang, C. Begau, G. Sutmann, et al. Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper Surface and Coatings Technology 280 72-80 (2015) abstract
D. Ma, M. Friák, J. von Pezold, et al. Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress Acta Materialia 98 367-376 (2015) abstract
K. Bhogireddy, C. Hüter, J. Neugebauer, et al. From wetting to melting along grain boundaries using phase field and sharp interface methods Computational Materials Science 108 293-300 (2015) abstract
M. Naderi, M. Peterlechner, E. Schafler, et al. Kinetic, volumetric and structural effects induced by liquid Ga penetration into ultrafine grained Al Acta Materialia 99 196-205 (2015) abstract
E. Borukhovich, P. S. Engels, J. Mosler, et al. Large deformation framework for phase-field simulations at the mesoscale Computational Materials Science 108 367-373 (2015) abstract
B. Dongre, The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon Master Thesis Ruhr-Universität Bochum abstract
S. Kenmoe, Ab initio study of the low-index non-polar zinc oxide surfaces in contact with water: From single molecules to multilayers PhD Thesis Ruhr-Universität Bochum abstract
W. S. Ko, B. Grabowski, J. Neugebauer, Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition Physical Review B 92 134107 (2015) abstract
M. Kanani, Correlation of deformation mechanisms and atomistic structure of interfaces in lamellar TiAl alloys PhD Thesis Ruhr-Universität Bochum abstract
M. Boeff, F. Gutknecht, P. S. Engels, et al. Formulation of nonlocal damage models based on spectral methods for application to complex microstructures Engineering Fracture Mechanics 147 373-387 (2015) abstract
H. Shabbir, Multi scale simulations: Interaction between γ' precipitate and interfacial dislocation in nickel base superalloys Master Thesis Ruhr-Universität Bochum abstract
S. Gao, M. K. Rajendran, M. Fivel, et al. Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures Modelling and Simulation in Materials Science and Engineering 23 075003 (2015) abstract
J. Koßmann, T. Hammerschmidt, S. Maisel, et al. Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L12-Co3Al Intermetallics 64 44-50 (2015) abstract
P. Vasconcelos, A. A. Gießmann, J. Dias-de-Oliveira, et al. Heat treatment analysis of multiphase steels through the use of a coupled phase field and finite element model methodology Computational Materials Science 107 139-150 (2015) abstract
M. M. Golam, Investigation of hydrogen trapping in model alloys with and without internal oxide precipitates Master Thesis Ruhr-Universität Bochum abstract
R. Drautz, T. Hammerschmidt, M. Čák, et al. Bond-order potentials: Derivation and parameterization for refractory elements Modelling and Simulation in Materials Science and Engineering 23 074004 (2015) abstract
L.-F. Huang, B. Grabowski, E. McEniry, et al. Importance of coordination number and bond length in titanium revealed by electronic structure investigations Physica Status Solidi B 252 1907-1924 (2015) abstract
A. Monas, O. Shchyglo, S. J. Kim, et al. Divorced eutectic solidification of Mg-Al alloys JOM 67 1805-1811 (2015) abstract
I. Steinbach, F. Varnik, Modeling the flow in diffuse interface methods of solidification Physical Review E 92 023303 (2015) abstract
N. Winkler, M. Peterlechner, G. Wilde, Controlling crystallization, phase transformation and magnetic properties of amorphous FeNiP by annealing in nano-confinement Journal of Materials Chemistry C 3 7543-7551 (2015) abstract
M. Q. Jiang, G. Wilde, F. Jiang, et al. Understanding ductile-to-brittle transition of metallic glasses from shear-transformation-zone dilatation Theoretical and Applied Mechanics Letters 5 200-204 (2015) abstract
C. Park, DFT+U calulations of delithiation at Σ2 tilt grain boundary in Li[Co1/3Ni1/3Mn1/3]O2 cathode material for Lithium-ion battery Master Thesis Ruhr-Universität Bochum abstract
Nima H. Siboni, D. Raabe, F. Varnik, Aging in amorphous solids: A study of the first-passage time and persistence time distribution Europhysics Letters 111 48004 (2015) abstract
B. Wu, Y. Yan, S. Münstermann, Modelling of chip breakage in machining process with damage mechanics model Applied Mechanics and Materials 784 411-418 (2015) abstract
S. Bhattacharya, G. Madsen, High-throughput exploration of alloying as design strategy for thermoelectrics Physical Review B 92 085205 (2015) abstract
A. K. R. Kothapalli, RVE based characterization and homogenization of elasto plastic properties for woven thermoplastic composite materials Master Thesis Ruhr-Universität Bochum abstract
S. V. Divinski, Grain boundary diffusion in severe plastically deformed metals: State of the art and unresolved issues Diffusion Foundations 5 57-73 (2015) abstract
E. R. Pinatel, M. Palumbo, F. Massimino, et al. Hydrogen sorption in the LaNi5-xAlx-H system (0 ≤ x ≤ 1) Intermetallics 62 7-16 (2015) abstract
D. Weygand, M. Mrovec, T. Hochrainer, et al. Multiscale simulation of plasticity in bcc metals Annual Review of Materials Research 45 369-390 (2015) abstract
V. Schmidt, H. Rösner, M. Peterlechner, et al. Quantitative measurement of density in a shear band of metallic glass monitored along its propagation direction Physical Review Letters 115 035501 (2015) abstract
A. Monas, O. Shchyglo, D. Höche, et al. Dual-scale phase-field simulation of Mg-Al alloy solidification IOP Conference Series: Materials Science and Engineering 84 012069 (2015) abstract
S. Ramesh Babu, Additive manufacturing of nickel-base superalloys: A phase-field study Master Thesis Ruhr-Universität Bochum abstract
A. Katre, Modelling thermal transport in nanostructured materials PhD Thesis Ruhr-Universität Bochum abstract
M. Heyn, Evolution of the grain boundary microstructure on tempering of a 2.25Cr1Mo steel Master Thesis Ruhr-Universität Bochum abstract
A. Gupta, Precipitation kinetics in binary alloys Master Thesis Ruhr-Universität Bochum abstract
R. Darvishi Kamachali, S. J. Kim, I. Steinbach, Texture evolution in deformed AZ31 magnesium sheets: Experiments and phase-field study Computational Materials Science 104 193-199 (2015) abstract
N. Rivas, Sulfidation resistance of Ni-Cr alloys exposed to simulated coal power plant atmospheres Master Thesis Ruhr-Universität Bochum abstract
M. Shepelenko, L. Klinger, E. Rabkin, et al. Recovery, recrystallization and diffusion in cold-rolled Ni International Journal of Materials Research 106 554-564 (2015) abstract
D. Liu, M. Peterlechner, J. Fiebig, et al. Grain boundary diffusion and precipitates in B2 Ti−50.2 at.% Ni alloy Intermetallics 61 30-37 (2015) abstract
A. Kauws, Investigation of mechanical properties of martensite packets using inverse analysis Master Thesis Ruhr-Universität Bochum abstract
J. Koßmann, C. H. Zenk, I. Lopez-Galilea, et al. Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling Journal of Materials Science 50 6329-6338 (2015) abstract
T. Wang, Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings PhD Thesis Ruhr-Universität Bochum abstract
D. Prokoshkina, L. Klinger, A. Moros, et al. Persistence of ultrafast atomic diffusion paths in recrystallizing ultrafine grained Ni Scripta Materialia 101 91-94 (2015) abstract
B. Dutta, T. Hickel, J. Neugebauer, et al. Interplay of strain and interdiffusion in Heusler alloy bilayers Physica Status Solidi RRL 9 321-325 (2015) abstract
R. Darvishi Kamachali, A. Abbondandolo, K. F. Sieburg, et al. Geometrical grounds of mean field solutions for normal grain growth Acta Materialia 90 252-258 (2015) abstract
B. Grabowski, A. Glensk, T. Hickel, et al. Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au Physical Review B 91 201103 (2015) abstract
Y.P. Mitrofanov, M. Peterlechner, I. Binkowski, et al. The impact of elastic and plastic strain on relaxation and crystallization of Pd–Ni–P-based bulk metallic glasses Acta Materialia 90 318-329 (2015) abstract
J. Frenzel, A. Wieczorek, I. Opahle, et al. On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys Acta Materialia 90 213-231 (2015) abstract
J. Zhang, C. Begau, L. Geng, et al. Atomistic investigation of wear mechanisms of a copper bi-crystal Wear 332-333 941-948 (2015) abstract
J. Buenz, K. A. Padmanabhan, G. Wilde, On the applicability of a mesoscopic interface sliding controlled model for understanding superplastic flow in bulk metallic glasses Intermetallics 60 50-57 (2015) abstract
T. Chakraborty, A. Hens, S. Kulashrestha, et al. Calculation of diffusion coefficient of long chain molecules using molecular dynamics Physica E 69 371-377 (2015) abstract
A. Glensk, B. Grabowski, T. Hickel, et al. Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation Physical Review Letters 114 195901 (2015) abstract
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Parallel bond order potentials for materials science simulations Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (2015) abstract
A. N. C. Ladines, Influence of light elements on precipitates of complex phases in steel PhD Thesis Ruhr-Universität Bochum abstract
A. N. C. Ladines, T. Hammerschmidt, R. Drautz, Structural stability of Fe-based topologically close-packed phases Intermetallics 59 59-67 (2015) abstract
S. Gupta, A. Ma, A. Hartmaier, Investigating the influence of crystal orientation on bending size effect of single crystal beams Computational Materials Science 101 201-210 (2015) abstract
A. Lange, Ti-Ta based high-temperature shape memory alloy thin films Master Thesis Ruhr-Universität Bochum abstract
A. Wengert, Initial stages of internal oxidation of iron base alloys in the temperature range of 600°C to 850°C Master Thesis Ruhr-Universität Bochum abstract
T. Chakraborty, J. Rogal, R. Drautz, Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study Journal of Physics: Condensed Matter 27 115401 (2015) abstract
S. Bhattacharya, N. S. H. Gunda, R. Stern, et al. Achieving optimum carrier concentrations in p-doped SnS thermoelectrics Physical Chemistry Chemical Physics 17 9161-9166 (2015) abstract
L. Sharma, Implementation and comparison of different damage criteria in the framework of crystal plasticity Master Thesis Ruhr-Universität Bochum abstract
C. Simon, M. Peterlechner, G. Wilde, Experimental determination of the nucleation rates of undercooled micron-sized liquid droplets based on fast chip calorimetry Thermochimica Acta 603 39-45 (2015) abstract
W. Kochański, M. Boeff, Z. Hashemiyan, et al. Modelling and numerical simulations of in-air reverberation images for fault detection in medical ultrasonic transducers: A feasibility study Journal of Sensors 2015 796439 (2015) abstract
M. Tegeler, A. Monas, G. Sutmann, Massively parallel multiphase field simulations Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (2015) abstract
S. Gao, M. Fivel, A. Ma, et al. Influence of misfit stresses on dislocation glide in single crystal superalloys: A three-dimensional discrete dislocation dynamics study Journal of the Mechanics and Physics of Solids 76 276-290 (2015) abstract
R. Chmielowski, D. Pere, C. Bera, et al. Theoretical and experimental investigations of the thermoelectric properties of Bi2S3 Journal of Applied Physics 117 125103 (2015) abstract
M. Gross, T. Krüger, F. Varnik, Fluctuations and diffusion in sheared athermal suspensions of deformable particles Europhysics Letters 108 68006 (2015) abstract
J. Gehrmann, D. G. Pettifor, A. Kolmogorov, et al. Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems Physical Review B 91 054109 (2015) abstract
P. Nörtershäuser, J. Frenzel, A. Ludwig, et al. The effect of cast microstructure and crystallography on rafting, dislocation plasticity and creep anisotropy of single crystal Ni-base superalloys Materials Science and Engineering A 626 305-312 (2015) abstract
D. Belardinelli, M. Sbragaglia, L. Biferale, et al. Fluctuating multicomponent lattice Boltzmann model Physical Review E 91 023313 (2015) abstract
U. Kaya, Development of simulation methods for characterization and modeling of tribological properties of thin metal sheets Master Thesis Ruhr-Universität Bochum abstract
M. Ford, D. G. Pettifor, R. Drautz, Non-collinear magnetism with analytic bond-order potentials Journal of Physics: Condensed Matter 27 086002 (2015) abstract
M. Q. Jiang, G. Wilde, L. H. Dai, Origin of stress overshoot in amorphous solids Mechanics of Materials 81 72-83 (2015) abstract
S. G. Ayodele, D. Raabe, F. Varnik, Shear-flow-controlled mode selection in a nonlinear autocatalytic medium Physical Review E 91 022913 (2015) abstract
L. Zhang, M. Stratmann, Y. Du, et al. Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation Acta Materialia 88 156-169 (2015) abstract
O. Güvenc, F. Roters, T. Hickel, et al. ICME for crashworthiness of TWIP steels: From ab initio to the crash performance JOM 67 120-128 (2015) abstract
L. Morales-Rivas, V. Yardley, C. Capdevila, et al. A procedure for indirect and automatic measurement of prior austenite grain size in bainite/martensite microstructures Journal of Materials Science 50 258-267 (2015) abstract
S. V. Divinski, G. Reglitz, I. S. Golovin, et al. Effect of heat treatment on diffusion, internal friction, microstructure and mechanical properties of ultra-fine-grained nickel severely deformed by equal-channel angular pressing Acta Materialia 82 11-21 (2015) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations Acta Materialia 99 281-289 (2015) abstract
A. Ma, A. Hartmaier, A study of deformation and phase transformation coupling for TRIP-assisted steels International Journal of Plasticity 64 40-55 (2015) abstract
P. Schwittek, Micromechanical and continuum modeling of hydrogen assisted steel degradation PhD Thesis Ruhr-Universität Bochum abstract
G. Reglitz, B. Oberdorfer, N. Fleischmann, et al. Combined volumetric, energetic and microstructural defect analysis of ECAP-processed nickel Acta Materialia 103 396-406 (2015) abstract
B. Sundman, U. R. Kattner, M. Palumbo, et al. OpenCalphad - a free thermodynamic software Integrating Materials and Manufacturing Innovation 4 1 (2015) abstract
A. Katre, A. Togo, I. Tanaka, et al. First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides Journal of Applied Physics 117 045102 (2015) abstract
U. V. Unije, Simulation of transport processes through asymmetric gas separation membrane Master Thesis Ruhr-Universität Bochum abstract
C. Begau, G. Sutmann, Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations Computer Physics Communications 190 51-61 (2015) abstract
P. Wollgramm, H. Buck, K. Neuking, et al. On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys Materials Science and Engineering A 628 382-395 (2015) abstract
S. Gupta, Micromechanical modeling of martensitic phase transformation in steels based on nonlocal crystal plasticity PhD Thesis Ruhr-Unverstität Bochum abstract
A. Hariri, Phase transitions in high manganese steels: Simulation and experiment Master Thesis Ruhr-Universität Bochum abstract
B. Sundman, M. Stratmann, L. Zhang, et al. Computational thermodynamics and its applications in materials science Materials China 34 15-29 (2015) abstract
L. Klein, A. Zendegani, M. Palumbo, et al. First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ strengthened Co-Al-W superalloys Corrosion Science 89 1-5 (2014) abstract
A. A. H. Breidi, M. Andasmas, J. C. Crivello, et al. Experimental and computed phase diagrams of the Fe-Re system Journal of Physics: Condensed Matter 26 485402 (2014) abstract
F. Farahpour, M. R. Ejtehadi, F. Varnik, Polyelectrolytes polarization in nonuniform electric fields International Journal of Modern Physics C 25 1 - 9 (2014) abstract
N. S. H. Gunda, Coarse grained lattice dynamics using compressive sensing Master Thesis Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany abstract
S. Schuwalow, J. Rogal, R. Drautz, Vacancy mobility and interaction with transition metal solutes in Ni Journal of Physics: Condensed Matter 26 485014 (2014) abstract
M. Sharaf, P. Kucharczyk, N. Vajragupta, et al. Modeling the microstructure influence on fatigue life variability in structural steels Computational Materials Science 94 258-272 (2014) abstract
M. Kanani, A. Hartmaier, R. Janisch, Interface properties in lamellar TiAl microstructures from density functional theory Intermetallics 54 154-163 (2014) abstract
J. Lian, N. Vajragupta, S. Münstermann, et al. A method to quantitatively upscale the damage initiation of dual-phase steels under various stress states from microscale to macroscale Computational Materials Science 94 245–257 (2014) abstract
A. Zendegani, Modelling the morphological instability of the oxidation front in binary alloys by phase-field Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
N. Vajragupta, P. Wechsuwanmanee, J. Lian, et al. The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: the artificial microstructure model and its application to predict the strain hardening behavior Computational Materials Science 95 198-213 (2014) abstract
K. Chockalingam, R. Janisch, A. Hartmaier, Coupled atomistic-continuum study of the effects of C atoms at α-Fe dislocation cores Modelling and Simulation in Materials Science and Engineering 22 075007 (2014) abstract
F. Körmann, B. Grabowski, B. Dutta, et al. Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment Physical Review Letters 113 165503 (2014) abstract
U. Tutsch, B. Wolf, S. Wessel, et al. Evidence of a field-induced Berezinskii-Kosterlitz-Thouless scenario in a two-dimensional spin-dimer system Nature Communications 5 5169 (2014) abstract
V. Perekrestov, A. Kornyushchenko, Y. Kosminska, et al. Formation of porous low-dimensional nickel systems during near-equilibrium condensation in ultrapure inert environment Applied Surface Science 316 155-162 (2014) abstract
G. Laplanche, J. Pfetzing-Micklich, G. Eggeler, Sudden stress-induced transformation events during nanoindentation of NiTi shape memory alloys Acta Materialia 78 144-160 (2014) abstract
T. Schablitzki, Atomistic study of kinetic processes of solid-state phase transformation in FeCr with topological fingerprints PhD Thesis Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany abstract
J. Millán, S. Sandlöbes, A. Al-Zubi, et al. Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe-Mn maraging steels Acta Materialia 76 94-105 (2014) abstract
M.Q. Jiang, G. Wilde, C.B. Qu, et al. Wavelike fracture pattern in a metallic glass: a Kelvin-Helmholtz flow instability Philosophical Magazine Letters 94 669-677 (2014) abstract
H. I. Sözen, Ab initio investigation on the energetics and kinetics of defects in Fe-Al alloys Master Thesis Ruhr-Universität Bochum, ICAMS, Bochum, Germany abstract
G. Wilde, Physical metallurgy of nanocrystalline metals Physical Metallurgy ELSEVIER SCIENCE LTD., OXFORD 2707-2805 (2014) abstract
M. Boeff, A. Ma, A. Hartmaier, Plastic deformation modelling of tempered martensite steel block structure by a nonlocal crystal plasticity model Theoretical and Applied Mechanics Letters 4 051007 (2014) abstract
M. Wegner, J. Leuthold, M. Peterlechner, et al. Grain boundary and triple junction diffusion in nanocrystalline copper Journal of Applied Physics 116 093514 (2014) abstract
M.Q. Jiang, G. Wilde, J.H. Chen, et al. Cryogenic-temperature-induced transition from shear to dilatational failure in metallic glasses Acta Materialia 77 248-257 (2014) abstract
M. U. Ilyas, Lagrangian dynamics simulation of cubic to tetragonal martensitic phase transformations Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
N. Alemayehu, Intercalation kinetics of battery- and related materials PhD Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
R. Sivanesapillai, H. Steeb, A. Hartmaier, Transition of effective hydraulic properties from low to high Reynolds number flow in porous media Geophysical Research Letters 41 4920-4928 (2014) abstract
J. Mosler, O. Shchyglo, H. Montazer Hojjat, A novel homogenization method for phase field approaches based on partial rank-one relaxation Journal of the Mechanics and Physics of Solids 68 251-266 (2014) abstract
T. Hickel, S. Sandlöbes, R.K.W. Marceau, et al. Impact of nanodiffusion on the stacking fault energy in high-strength steels Acta Materialia 75 147-155 (2014) abstract
J. Bokeloh, G. Wilde, High-precision nucleation rate measurements for higher-melting metals Journal of Metals 66 1512-1519 (2014) abstract
M. K. Rajendran, O. Shchyglo, I. Steinbach, Large scale 3-D phase-field simulation of coarsening in Ni-base superalloys MATEC Web of Conferences: EUROSUPERALLOYS 2014 – 2nd European Symposium on Superalloys and their Applications 14 11001 (2014) abstract
L. M. S. Govinda Sharma, Effect of martensite fraction on cooling rate and grain size Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
Y. Zhang, J. Gao, H. Yasuda, et al. Particle size distribution and composition in phase-separated Cu75Co25 alloys under various magnetic fields Scripta Materialia 82 5-8 (2014) abstract
A. M. Tahir, R. Janisch, A. Hartmaier, Hydrogen embrittlement of a carbon segregated Σ5(310)[001] symmetrical tilt grain boundary in α-Fe Material Science and Engineering A 612 462-467 (2014) abstract
S. Urazhdin, V. E. Demidov, H. Ulrichs, et al. Nanomagnonic devices based on the spin transfer torque Nature Nanotechnology 9 509-513 (2014) abstract
S. Mandal, S. Lang, M. Gross, et al. Multiple reentrant glass transitions in confined hard-sphere glasses Nature Communications 5 4435 (2014) abstract
Y. Zhang, C. Simon, T. Volkmann, et al. Nucleation transitions in an undercooled Cu70Co30 immiscible alloy Applied Physics Letters 105 041908 (2014) abstract
V. Yardley, E. Payton, Austenite-martensite/bainite orientation relationship: characterisation parameters and their application Materials Science and Technology 30 1125-1130 (2014) abstract
H. Rösner, M. Peterlechner, C. Kübel, et al. Density changes in shear bands of a metallic glass determined by correlative analytical transmission electron microscopy Ultramicroscopy 142 1-9 (2014) abstract
S. Cosentino, S. Knebel, S. Mirabella, et al. Light absorption in Ge nanoclusters embedded in SiO2: comparison between magnetron sputtering and sol-gel synthesis Applied Physics A 116 233-241 (2014) abstract
M. Ghasemi, B. Sundman, S. G. Fries, et al. The thermodynamic assessment of the Au-In-Ga system Journal of Alloys and Compounds 600 178–185 (2014) abstract
C. Bera, S. Jacob, I. Opahle, et al. Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material Physical Chemistry Chemical Physics 16 19894-19899 (2014) abstract
M. Palumbo, S. G. Fries, A. Dal Corso, et al. Reliability evaluation of thermophysical properties from first-principles calculations Journal of Physics: Condensed Matter 26 335401 (2014) abstract
V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer, et al. Phase-field modeling of grain-boundary premelting using obstacle potentials Physical Review E 90 012401 (2014) abstract
A. Paul, T. Laurila, V. Vuorinen, et al. no title Thermodynamics, diffusion and the Kirkendall effect in solids SPRINGER INT. PUBL. SWITZERLAND, CHAM (2014) abstract
B. Reinholz, Discrete disclination dynamics: microstructure evolution in Ni-Mn-Ga shape-memory alloys PhD Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
I. Eremin, J. Knolle, R. M. Fernandes, et al. Antiferromagnetism in iron-based superconductors: selection of magnetic order and quasiparticle interference Journal Of The Physical Society Of Japan 83 061015 (2014) abstract
G. Dennler, R. Chmielowski, S. Jacob, et al. Are binary copper sulfides/selenides really new and promising thermoelectric materials? Advanced Energy Materials 4 1301581 (2014) abstract
P. Schumacher, M. Reich, V. Mohles, et al. Correlation between supersaturation of solid solution and mechanical behaviour of two binary Al-Si-alloys Materials Science Forum: Proceedings of the Aluminium Alloys 2014 - ICAA14 794-796 508-514 (2014) abstract
P. Xiao, D. Sheppard, J. Rogal, et al. Solid-state dimer method for calculating solid-solid phase transitions The Journal of Chemical Physics 140 174104 (2014) abstract
A. Janghorban, J. Pfetzing-Micklich, J. Frenzel, et al. Investigation of the thin-film phase diagram of the Cr-Ni-Re system by high-throughput experimentation Advanced Engineering Materials 16 588-593 (2014) abstract
Y. Zhang, Z. Wu, M. Wang, et al. Effect of undercooling on particle size distribution in phase separated Cu75Co25-xMx (M = Ni, Fe) alloys with low M content Journal of Alloys and Compounds 596 55-57 (2014) abstract
S. Roy, S. Prasad, S. V. Divinski, et al. Diffusion pattern in MSi2 and M5Si3 silicides in group VB (M = V, Nb, Ta) and VIB (M = Mo, W) refractory metal-silicon systems Philosophical Magazine 94 1508-1528 (2014) abstract
D. Prokoshkina, L. Klinger, A. Moros, et al. Effect of recrystallization on diffusion in ultrafine-grained Ni Acta Materialia 69 314-325 (2014) abstract
M. Ford, R. Drautz, T. Hammerschmidt, et al. Convergence of an analytic bond-order potential for collinear magnetism in Fe Modelling and Simulation in Materials Science and Engineering 22 034005 (2014) abstract
Y.P. Mitrofanov, M. Peterlechner, S. V. Divinski, et al. Impact of plastic deformation and shear band formation on the boson heat capacity peak of a bulk metallic glass Physical Review Letters 112 135901 (2014) abstract
E. Borukhovich, P. S. Engels, T. Böhlke, et al. Large strain elasto-plasticity for diffuse interface models Modelling and Simulation in Materials Science and Engineering 22 034008 (2014) abstract
H. Kim, S. G. Kim, W. Dong, et al. Phase-field modeling for 3D grain growth based on a grain boundary energy database Modelling and Simulation in Materials Science and Engineering 22 034004 (2014) abstract
J. Bünz, T. Brink, K. Tsuchija, et al. Low temperature heat capacity of a severely deformed metallic glass Physical Review Letters 112 135501 (2014) abstract
F. Falsafi, Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
S. V. Madge, A. Caron, R. Gralla, et al. Novel W-based metallic glass with high hardness and wear resistance Intermetallics 47 6-10 (2014) abstract
R. Nazarov, T. Hickel, J. Neugebauer, Ab initio study of H-vacancy interactions in fcc metals: implications for the formation of superabundant vacancies Physical Review B 89 144108 (2014) abstract
R. Darvishi Kamachali, E. Borukhovich, N. Hatcher, et al. DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni4Ti3 precipitation Modelling and Simulation in Materials Science and Engineering 22 034003 (2014) abstract
J. Amodeo, C. Begau, E. Bitzek, Atomistic simulations of compression tests on Ni3Al nanocubes Materials Research Letters 2 140-145 (2014) abstract
M. Palumbo, S. G. Fries, A. Pasturel, et al. Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase The Journal of Chemical Physics 140 144502 (2014) abstract
G. Laplanche, J. Pfetzing-Micklich, G. Eggeler, Orientation dependence of stress-induced martensite formation during nanoindentation in NiTi shape memory alloys Acta Materialia 68 19-31 (2014) abstract
F. Varnik, S. Mandal, V. Chikkadi, et al. Correlations of plasticity in sheared glasses Physical Review E 89 1 - 6 (2014) abstract
N. Hatcher, G. Madsen, R. Drautz, Parameterized electronic description of carbon cohesion in iron grain boundaries Journal of Physics: Condensed Matter 26 145502 (2014) abstract
G. Wilde, Early stages of crystal formation in glass-forming metallic alloys Glass – selected properties and crystallization DE GRUYTER, BERLIN 95-135 (2014) abstract
M. Čák, T. Hammerschmidt, J. Rogal, et al. Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W Journal of Physics: Condensed Matter 26 195501 (2014) abstract
J. Drain, R. Drautz, D. G. Pettifor, Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin Physical Review B 89 134102 (2014) abstract
R. Drautz, I. Steinbach, Applications of scale-bridging to computational materials design Modelling and Simulation in Materials Science and Engineering 22 030201 (2014) abstract
S. V. Divinski, G. Reglitz, M. Peterlechner, et al. Effect of pinning by an orientation gradient on the thermal stability of ultrafine grained Ni produced by equal channel angular pressing Journal of Applied Physics 115 113503 (2014) abstract
T. Wang, G. Madsen, A. Hartmaier, Atomistic study of the influence of lattice defects on the thermal conductivity of silicon Modelling and Simulation in Materials Science and Engineering 22 035011 (2014) abstract
S. Roy, S. V. Divinski, A. Paul, Reactive diffusion in the Ti-Si system and the significance of the parabolic growth constant Philosophical Magazine 94 683-699 (2014) abstract
M. Gross, T. Krüger, F. Varnik, Rheology of dense suspensions of elastic capsules: normal stresses, yield stress, jamming and confinement effects Soft Matter 10 4360-4372 (2014) abstract
T. Katiyar, Phase-field study of mechanically driven grain growth Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
M. M. Franke, R. Singer, I. Steinbach, Tertiary dendritic instability in late stage solidification of Ni-based superalloys Modelling and Simulation in Materials Science and Engineering 22 025026 (2014) abstract
M. B. Addis, Lattice Boltzmann studies of non-Newtonian fluids Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
J. Bokeloh, G. Wilde, R. E. Rozas, et al. Nucleation barriers for the liquid-to-crystal transition in simple metals: experiment vs. simulation European Physical Journal Special Topics 223 511-526 (2014) abstract
Y. Zhou, Z. Yang, T. Wang, et al. Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation Computational Materials Science 82 17-25 (2014) abstract
A. Glensk, B. Grabowski, T. Hickel, et al. Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics Physical Review X 4 011018 (2014) abstract
H. Emmerich, P. Virnau, G. Wilde, et al. Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding European Physical Journal Special Topics 223 337-346 (2014) abstract
J. Zhang, R. Rynko, J. Frenzel, et al. Ingot metallurgy and microstructural characterization of Ti–Ta alloys International Journal of Materials Research 105 156-167 (2014) abstract
A. S. Makarov, V. A. Khonik, G. Wilde, et al. "Defect"-induced heat flow and shear modulus relaxation in a metallic glass Intermetallics 44 106-109 (2014) abstract
L. Bjerg, B. B. Iversen, G. Madsen, Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn4Sb3 Physical Review B 89 024304 (2014) abstract
C. Begau, A. Hartmaier, Microstructural characterization of shape memory alloys on the atomic scale TMS 2014 Supplemental Proceedings 247-256 (2014) abstract
T. Hickel, U. R. Kattner, S. G. Fries, Computational thermodynamics: recent developments and future potential and prospects Physica Status Solidi B 251 9-13 (2014) abstract
P. S. Engels, C. Begau, S. Gupta, et al. Multiscale modelling of nanoindentation: from atomistic to continuum models Nanomechanical analysis of high performance materials SPRINGER SCIENCE + BUSINESS MEDIA, DORDRECHT 203 285-322 (2014) abstract
J. Pfetzing-Micklich, N. Wieczorek, T. Simon, et al. Direct microstructural evidence for the stress induced formation of martensite during nanoindentation of NiTi Materials Science and Engineering A - Structural Material Properties 591 33-37 (2014) abstract
F. Körmann, A. A. H. Breidi, S. L. Dudarev, et al. Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling Physica Status Solidi B 251 53-80 (2014) abstract
M. Palumbo, S. G. Fries, T. Hammerschmidt, et al. First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) Computational Materials Science 81 433-445 (2014) abstract
A. Ma, A. Hartmaier, On the influence of isotropic and kinematic hardening caused by strain gradients on the deformation behaviour of polycrystals Philosophical Magazine 94 125-140 (2014) abstract
A. M. Tahir, Development and validation of a scale-bridging method for simulation of intergranular fracture in body-centered cubic metals PhD Thesis Ruhr-Universität Bochum abstract
W. Arif, Superalloy single crystal creep deformation modelling by crystal plasticity finite element method Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
J. V. Görler, Mesoscopic simulation of the influence of misfit dislocations on the morphology of the γ′-phase in Ni-Base superalloys Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
R. Stern, F. Effenberger, H. Fichtner, et al. The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions Fractional Calculus and Applied Analysis 17 171-190 (2014) abstract
M. Palumbo, B. Burton, A. Costa e Silva, et al. Thermodynamic modelling of crystalline unary phases Physica Status Solidi B 251 14-32 (2014) abstract
J. Heyer, S. Brinckmann, J. Pfetzing-Micklich, et al. Microshear deformation of gold single crystals Acta Materialia 62 225-238 (2014) abstract
T. Hammerschmidt, I.A. Abrikosov, D. Alfe, et al. Including the effects of pressure and stress in thermodynamic functions Physica Status Solidi B 251 81-96 (2014) abstract
J. Rogal, S. V. Divinski, M. Finnis, et al. Perspectives on point defect thermodynamics Physica Status Solidi B 251 97-129 (2014) abstract
A. Behler, N. Teichert, B. Dutta, et al. Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films AIP Advances 3 122112 (2013) abstract
J. Olbricht, A. Yawny, J. L. Pelegrina, et al. Characteristics of the stress-induced formation of R-phase in ultrafine-grained NiTi shape memory wire Journal of Alloys and Compounds 579 249-252 (2013) abstract
W. Song, J. von Appen, P. Choi, et al. Atomic-scale investigation of ε and θ precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations Acta Materialia 61 7582-7590 (2013) abstract
R. Mathieu, N. J. Dupin, J. C. Crivello, et al. CALPHAD description of the Mo–Re system focused on the sigma phase modelling CALPHAD 43 18-31 (2013) abstract
R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo, et al. Solutal gradients in strained equilibrium Philosophical Magazine Letters 93 680-687 (2013) abstract
M. Wegner, J. Leuthold, M. Peterlechner, et al. Percolating porosity in ultrafine grained copper processed by high pressure torsion Journal of Applied Physics 114 183509 (2013) abstract
M. S. Schmøkel, L. Bjerg, F. K. Larsen, et al. Comparative study of X-ray charge density data on CoSb3 Acta. Cryst. Sect. A 69 570 (2013) abstract
T. Hammerschmidt, A. Bialon, D. G. Pettifor, et al. Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map New Journal of Physics 15 115016 (2013) abstract
F. Körmann, B. Grabowski, P. Söderlind, et al. Thermodynamic modelling of chromium: strong and weak magnetic coupling Journal of Physics: Condensed Matter 25 425401 (2013) abstract
M. Stratmann, Simulation of vanadium carbides in microalloyed steel Master Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation abstract
U. Preiss, E. Borukhovich, N. Alemayehu, et al. A permeation model for the electrochemical interface Modelling and Simulation in Materials Science and Engineering 21 074006 (2013) abstract
I. Opahle, A. Parma, E. J. McEniry, et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides New Journal of Physics 15 105010 (2013) abstract
W. Beichel, U. Preiss, B. Benkmil, et al. Temperature dependent crystal structure analyses and ion volume determinations of organic salts Journal of Inorganic and General Chemistry 639 2153–2161 (2013) abstract
H. R. Hajiyani, U. Preiss, R. Drautz, et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes Modelling and Simulation in Materials Science and Engineering 21 074004 (2013) abstract
A. M. Tahir, R. Janisch, A. Hartmaier, Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites Modelling and Simulation in Materials Science and Engineering 21 16 (2013) abstract
W. Song, P. Choi, G. Inden, et al. On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6 Metallurgical and Materials Transactions A 1 1 (2013) abstract
J. Neugebauer, T. Hickel, Density functional theory in materials science WIREs Computational Molecular Science 3 438-448 (2013) abstract
U. Preiss, P. Eiden, J. Luczak, et al. Modelling the influence of salts on the critical micelle concentration of ionic surfactants Journal of Colloid and Interface Science 412 13-16 (2013) abstract
J. Zhang, A. Hartmaier, Y. Wei, et al. Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations Modelling and Simulation in Materials Science and Engineering 21 16 (2013) abstract
J. Lian, M. Sharaf, P. Kucharczyk, et al. A complete damage model associated with localized and diffuse necking for AHSS Sheet Proceedings of the 6th Forming Technology Forum (2013) abstract
T. Schablitzki, J. Rogal, R. Drautz, Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data Modelling and Simulation in Materials Science and Engineering 21 075008 (2013) abstract
S. Münstermann, J. Lian, N. Vajragupta, Evaluation of the cold formability of multiphase steels by damage mechancis approaches Materials Testing 55 628-635 (2013) abstract
A. Katre, R. Drautz, G. Madsen, Modelling the lattice dynamics in SixGe1-x alloys Journal of Physics: Condensed Matter 25 365403 (2013) abstract
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada, et al. Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C Journal of Supercomputing 65 1050-1062 (2013) abstract
T. Krüger, M. Gross, D. Raabe, et al. Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells Soft Matter 9 9008-9015 (2013) abstract
N. Vajragupta, J. Lian, M. Sharaf, et al. The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII 1458-1470 (2013) abstract
C.-W. Cho, J. Ranke, J. Arning, et al. 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 SAR and QSAR in Environmental Research 24 863-882 (2013) abstract
S. Mandal, V. Chikkadi, B. Nienhuis, et al. Single-particle fluctuations and directional correlations in driven hard-sphere glasses Physical Review E 88 022129 (2013) abstract
S. Sampath, R. Janisch, Ab initio prediction of the critical thickness of a precipitate Journal of Physics: Condensed Matter 25 355005 (2013) abstract
A. Monas, R. Spatschek, C. Hüter, et al. Phase field modeling of phase transitions stimulated by Joule heating Journal of Crystal Growth 375 39-48 (2013) abstract
M. O. Rahim, J. Frenzel, M. Frotscher, et al. Bending rotation HCF testing of pseudoelastic Ni-Ti shape-memory alloys Materialwissenschaft und Werkstofftechnik 2013 633-640 (2013) abstract
J. Jadczak, L. Bryja, J. Misiewicz, et al. Charge conversion of nearly free and impurity bound magneto-trions immersed in 2D electron or hole gas with optically tunable concentration Journal of Physics Conference Series 456 012017 (2013) abstract
A. Koitzsch, T.K. Kim, U. Treske, et al. Band-dependent emergence of heavy quasiparticles in CeCoIn5 Physical Review B 88 035124 (2013) abstract
I. Steinbach, Phase-field model for microstructure evolution at the mesoscopic scale Annual Review of Materials Research 43 89-107 (2013) abstract
A. Bialon, The iron-boron system : ordered structures and point defects PhD Thesis Ruhr-Universität Bochum abstract
J. Lian, N. Vajragupta, S. Münstermann, Micromechanical modeling of damage and failure in dual phase steels Key Engineering Materials 554-557 2369-2374 (2013) abstract
M. Sharaf, P. Kucharczyk, A. Ma, et al. Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method Proceedings of the 3rd International Conference of Engineering Against Failure (2013) abstract
J. Wang, J. Albina, T. Iwasaki, et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study Journal of Materials Research 28 1559-1566 (2013) abstract
I. Steinbach, Why solidification? Why phase-field? JOM - The Journal of The Minerals, Metals & Materials Society (TMS) 65 1096-1102 (2013) abstract
M. O. Rahim, J. Frenzel, M. Frotscher, et al. Impurity levels and fatigue lives of pseudoelastic NiTi shape memory alloys Acta Materialia 61 3667-3686 (2013) abstract
M. Gross, I. Steinbach, D. Raabe, et al. Viscous coalescence of droplets: a lattice Boltzmann study Physics of Fluids 25 052101 (2013) abstract
L. Agudo, P. Nörtershäuser, J. Heyer, et al. High-temperature and low-stress creep anisotropy of single-crystal superalloys Acta Materialia 61 2926-2943 (2013) abstract
S. Münstermann, N. Vajragupta, B. Weisgerber, et al. A numerical study on the mechanical properties and the processing behaviour of composite high strength steels Materials Testing 55 336-344 (2013) abstract
M. Čák, T. Hammerschmidt, R. Drautz, Comparison of analytic and numerical bond-order potentials for W and Mo Journal of Physics: Condensed Matter 25 265002 (2013) abstract
D. Medvedev, F. Varnik, I. Steinbach, Simulating mobile dendrites in a flow Procedia Computer Science 18 2512-2520 (2013) abstract
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada, et al. Parallel Brownian dynamics simulations with the message-passing and PGAS programming models Computer Physics Communications 184 1191–1202 (2013) abstract
U. Preiss, G. Steinfeld, H. Scherer, et al. Fluorinated weakly coordinating anions [M(hfip)6]– (M = Nb, Ta): syntheses, structural characterizations and computations ZAAC - Journal of Inorganic and General Chemistry 19 714-721 (2013) abstract
F. Varnik, A. G. Rios Nogues, M. Gross, et al. Simulation of viscous sintering using the lattice Boltzmann method Modelling and Simulation in Materials Science and Engineering 21 025003 (2013) abstract
J. Lian, M. Sharaf, F. Archie, et al. A hybrid approach for modelling of plasticity and failure behaviour of advanced high-strength steel sheets International Journal of Damage Mechanics 22 188-218 (2013) abstract
A. Bialon, T. Hammerschmidt, R. Drautz, Ab initio study of boron in α-iron: migration barriers and interaction with point defects Physical Review B 87 104109 (2013) abstract
N. H. Siboni, D. Raabe, F. Varnik, Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles Physical Review E 87 030101 (2013) abstract
N. Vajragupta, J. Lian, S. Münstermann, et al. The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties MEFORM 2013: Simulation von Umformprozessen (2013) abstract
B. Seiser, D. G. Pettifor, R. Drautz, Analytic bond-order potential expansion of recursion-based methods Physical Review B 87 094105 (2013) abstract
L. Zhang, E. V. Danilova, I. Steinbach, et al. Diffuse-interface modelling of solute trapping in rapid solidification: predictions of the hyperbolic phase-field model and parabolic model with finite interface dissipation Acta Materialia 61 4155–4168 (2013) abstract
E. J. McEniry, R. Drautz, G. Madsen, Environmental tight-binding modelling of nickel and cobalt clusters Journal of Physics: Condensed Matter 25 115502 (2013) abstract
S. Bandaru, Oblique angle deposition of TiO2 thin films doped with Nb, W, Fe for solar water splitting Master Thesis Ruhr-Universität Bochum, Germany abstract
M. Gross, F. Varnik, Interfacial roughening in non-ideal fluids: dynamic scaling in the weak- and strong-damping regime Physical Review E 87 022407 (2013) abstract
V. N. S. Ganisetti, Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
M. O. Rahim, Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen PhD Thesis Ruhr-Universität Bochum abstract
S. S. Ahmed, On multiscale aspects of fluid saturated porous media Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany; Mechanics, Statistics, Dynamics, TU Dortmund, Germany abstract
M. Sharaf, J. Lian, N. Vajragupta, et al. Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels Fatigue of Materials II 243-250 (2013) abstract
R. Darvishi Kamachali, Grain boundary motion in polycrystalline materials PhD Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation, STKS abstract
J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract
no title Hybrid particle-continuum methods in computational material physics 46 (2013) abstract
S. Sampath, Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study PhD Thesis Ruhr-University Bochum abstract
J. Pfetzing-Micklich, C. Somsen, A. Dlouhy, et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi Acta Materialia 61 602-616 (2013) abstract
S. Mandal, M. Gross, D. Raabe, et al. Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations 4th International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings 1518 266-271 (2013) abstract
C. Schwarze, Grain boundary motion of carbon nanotube reinforced aluminium Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany abstract
F. Farahpour, A. Maleknejad, F. Varnik, et al. Chain deformation in translocation phenomena Soft Matter 9 2750-2759 (2013) abstract
D. G. Pettifor, B. Seiser, R. Margine, et al. Size versus electronic factors in transition metal carbide and TCP phase stability Philosophical Magazine 93 3907-3924 (2013) abstract
M. Ford, Atomistic modelling of iron with magnetic analytic bond-order potentials PhD Thesis University of Oxford abstract
no title Hybrid particle-continuum methods in computational material physics 45 (2013) abstract
H. R. Hajiyani, U. Preiss, R. Drautz, et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes Modelling and Simulation in Materials Science and Engineering 21 074004 (2013) abstract
A. Köster, Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels PhD Thesis Ruhr-University Bochum abstract
M. S. Schmokel, L. Bjerg, J. Overgaard, et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb3 Angewandte Chemie - International Edition 52 1503-1506 (2013) abstract
G. Díaz Leines, Path-metadynamics: A computational study of conformational transitions in proteins. PhD Thesis University of Amsterdam abstract
J. Drain, Development of magnetic bond-order potentials for Mn and Fe-Mn PhD Thesis University of Oxford abstract
I. Lopez-Galilea, S. Huth, S. G. Fries, et al. Microsegregation and secondary phase formation during directional solidification of the single-crystal Ni based superalloy LEK94 Metallurgical and Materials Transactions A 43 5153–5164 (2012) abstract
T. P. Klaver, G. Madsen, R. Drautz, A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes Intermetallics 31 137-144 (2012) abstract
D. Psiachos, T. Hammerschmidt, R. Drautz, Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series Computational Materials Science 65 235-238 (2012) abstract
M. Gross, F. Varnik, Critical dynamics of an isothermal compressible nonideal fluid Physical Review E 86 061119 (2012) abstract
Y. Ouyang, X. Tong, C. Li, et al. Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation Physica B 407 4530-4536 (2012) abstract
V. Chikkadi, S. Mandal, B. Nienhuis, et al. Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses EPL Journal 100 56001 (2012) abstract
I. Opahle, G. Madsen, R. Drautz, High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides Physical Chemistry Chemical Physics 14 16197–16202 (2012) abstract
O. Shchyglo, U. Salman, A. Finel, Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory Acta Materialia 60 6784–6792 (2012) abstract
R. Fechner, M. Stratmann, R. Gößling, et al. The functional role of the ischiopubic membrane for the mechanical loading of the pubis in the domestic fowl (Gallus gallus) Journal of Anatomy 222 305 - 312 (2012) abstract
Y. Du, J. Rogal, R. Drautz, Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study Physical Review B 86 174110 (2012) abstract
P. S. Engels, A. Ma, A. Hartmaier, Continuum simulation of the evolution of dislocation densities during nanoindentation International Journal of Plasticity 38 159-169 (2012) abstract
M. Gross, F. Varnik, Spreading dynamics of nanodrops: A lattice Boltzmann study International Journal of Modern Physics C 25 7 (2012) abstract
J. Zhang, T. Sun, Y.D. Yan, et al. Atomistic investigation of scratching-induced deformation twinning in nanocrystalline Cu Journal of Applied Physics 112 073526 (2012) abstract
N. Hatcher, G. Madsen, R. Drautz, DFT-based tight-binding modeling of iron-carbon Physical Review B 86 155115 (2012) abstract
C. Hüter, G. Boussinot, E. Brener, et al. Solidification in syntectic and monotectic systems Physical Review E 86 021603 (2012) abstract
D. K. Mahajan, A. Hartmaier, Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations Physical Review E 86 021802 (2012) abstract
T. Hickel, M. Uijttewaal, A. Al-Zubi, et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys Advanced Engineering Materials 14 547-561 (2012) abstract
C. Begau, Characterization of crystal defects during molecular dynamics simulations of mechanical deformation PhD Thesis Ruhr-Universität Bochum abstract
B. Reinholz, S. Brinckmann, Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue International Journal of Fatigue 41 72-82 (2012) abstract
X. Pang, N. Ahmed, R. Janisch, et al. The mechanical shear behavior of Al single crystals and grain boundaries Journal of Applied Physics 112 023503 (2012) abstract
J. Zhang, T. Sun, A. Hartmaier, et al. Atomistic simulation of the influence of nanomachining-induced deformation on subsequent nanoindentation Computational Materials Science 59 14-21 (2012) abstract
M. Schick, B. Hallstedt, A. Glensk, et al. Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 37 77-86 (2012) abstract
A. Köster, A. Ma, A. Hartmaier, Atomistically informed crystal plasticity model for body-centered cubic iron Acta Materialia 60 3894–3901 (2012) abstract
M. Gross, F. Varnik, Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method Physical Review E 85 056707 (2012) abstract
L. Bjerg, G. Madsen, B. Iversen, Ab initio calculations of intrinsic point defects in ZnSb Chemistry of Materials 24 2111−2116 (2012) abstract
A. Köster, A. Ma, A. Hartmaier, Atomistically informed continuum model for body centered cubic iron Actra Materialia 60 3894-3901 (2012) abstract
L. Zhang, I. Steinbach, Phase-field model with finite interface dissipation: extension to multi-component multi-phase alloys Acta Materialia 60 2702-2710 (2012) abstract
S. Sandlöbes, M. Friák, S. Zäfferer, et al. The relation between ductility and stacking fault energies in Mg and Mg-Y alloys Acta Materialia 60 3011-3021 (2012) abstract
R. Nazarov, T. Hickel, J. Neugebauer, Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes Physical Review B 85 144118 (2012) abstract
I. Steinbach, L. Zhang, M. Plapp, Phase-field model with finite interface dissipation Acta Materialia 60 2689-2701 (2012) abstract
U. Aydin, L. Ismer, T. Hickel, et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles Physical Review B 85 155144 (2012) abstract
F. Otto, E. Payton, J. Frenzel, et al. The effectiveness of coincidence site lattice criteria in predicting creep cavitation resistance Journal of Materials Science 47 2915-2927 (2012) abstract
N. Vajragupta, V. Uthaisangsuk, B. Schmaling, et al. A micromechanical damage simulation of dual phase steels using XFEM Computational Materials Science 54 271-279 (2012) abstract
S. Mandal, M. Gross, D. Raabe, et al. Heterogeneous shear in hard sphere glasses Physical Review Letters 108 098301 (2012) abstract
A. Monas, Modeling of phase change materials for nonvolatile data storage using GPU simulations Master Thesis Ruhr-Universität Bochum, Faculty of Engineering abstract
R. Darvishi Kamachali, I. Steinbach, 3-D phase-field simulation of grain growth: topological analysis versus mean-field approximations Acta Materialia 60 2719-2728 (2012) abstract
A. Hartmaier, Large-scale molecular dynamics studies and scale-briding models for deformation and failure of materials Hierarchical Methods for Dynamics in Complex Molecular Systems 10 107-114 (2012) abstract
F. Körmann, A. Dick, B. Grabowski, et al. Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron Physical Review B 85 125104 (2012) abstract
J. Zhang, W. Yujie, S. Tao, et al. Twin boundary spacing-dependent friction in nanotwinned copper Physical Review B 85 5 (2012) abstract
Y. S. Lin, M. Čák, V. Paidar, et al. Why is the slip direction different in different B2 alloys? Acta Materialia 60 881-888 (2012) abstract
P. Söderlind, B. Grabowski, L. Yang, et al. High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory Physical Review B 85 060301 (2012) abstract
L. Zhang, Y. Du, H.H. Xu, et al. Thermodynamic description of the Mn-Si-Zn system Science China - Technological Science 55 475-483 (2012) abstract
D. Holec, M. Friák, J. Neugebauer, et al. Trends in the elastic response of binary early transition metal nitrides Physical Review B 85 064101 (2012) abstract
Y. Gao, N. Zhou, F. Yang, et al. P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys Acta Materialia 60 1514-1527 (2012) abstract
V. Arima, M. Iurlo, L. Zoli, et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes Nanoscale 4 813-823 (2012) abstract
J. Zhang, Y. Wei, T. Sun, A. Hartmaier, et al., Twin boundary spacing-dependent friction in nanotwinned copper Physical Review B 85 054109 (2012) abstract
L. Zhu, M. Friák, A. Dick, et al. First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys Acta Materialia 60 1594-1602 (2012) abstract
T. Hickel, B. Grabowski, F. Körmann, et al. Advancing density functional theory to finite temperatures: methods and applications in steel design Journal of Physics: Condensed matter 24 053202 (2012) abstract
Y. Du, L. Zhang, S.L. Cui, et al. Atomic mobilities and diffusivities in Al alloys Science China - Technological Science 55 306-328 (2012) abstract
B. Seiser, T. Hammerschmidt, R. Drautz, et al. TCP phase stability in Ni-based superalloys Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.' (2012) abstract
Y. Tang, Y. Du, L. Zhang, et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy Thermochimica Acta 527 131-142 (2012) abstract
S. Brinckmann, D. K. Mahajan, A. Hartmaier, A scheme to combine molecular dynamics and dislocation dynamics Modelling and Simulation in Materials Science and Engineering 20 045001 (2012) abstract
C. Begau, J. Hua, A. Hartmaier, A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations Journal of the Mechanics and Physics of Solids 60 711-722 (2012) abstract
D. Korbmacher, Dual scale modeling of hydrogen embrittlement Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy abstract
B. Schmaling, A. Hartmaier, Determination of plastic material properties by analysis of residual imprint geometry of indentation Journal of Materials Research 27 2167-2177 (2012) abstract
F. Otto, G. B. Viswanathan, E. Payton, et al. On the effect of grain boundary segregation on creep and creep rupture Acta Materialia 60 2982–2998 (2012) abstract
B. Schmaling, Determination of plastic material properties on different length scales by indentation techniques and inverse analyses PhD Thesis Ruhr University of Bochum abstract
T. Hammerschmidt, B. Seiser, M. Čák, et al. Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure Superalloys 2012 135-142 (2012) abstract
A. Ma, A. Hartmaier, Scale bridging modeling of plastic deformation and damage initiation in polycrystals Polycrystalline materials - theoretical and practical aspects INTECH, RIJEKA, CROATIA 3-26 (2012) abstract
C.W. Cho, C. Jungnickel, S. Stolte, et al. Determination of LFER descriptors of 30 cations of ionic liquids—progress in understanding their molecular interaction potentials ChemPhysChem 13 780–787 (2012) abstract
C. Dai, H.H. Xu, S.Q. Wang, et al. Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 556–561 (2011) abstract
R. Hameed, Fitting of plasticity parameters based on indentatiotion results Master Thesis Ruhr Universität Bochum abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. Effects of Bi segregation on the tensile properties of Cu/Cu3Sn(100) interface Microelectronics Reliability 51 2330-5 (2011) abstract
B. Grabowski, P. Söderlind, T. Hickel, et al. Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca Physical Review B 84 214107 (2011) abstract
Y. Peng, Y. Du, L. Zhang, et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 533–541 (2011) abstract
R. Drautz, D. G. Pettifor, Valence-dependent analytic bond-order potential for magnetic transition metals Physical Review B 84 214114 (2011) abstract
M. Siewert, M. Gruner, A. Dannenberg, et al. Designing shape-memory Heusler alloys from first-principles Applied Physics Letters 99 191904 (2011) abstract
U. Preiss, W. Beichel, A. M. T. Erle, et al. Is universal, simple melting point prediction possible? ChemPhysChem 12 2959–2972 (2011) abstract
Y. Du, L. Ismer, J. Rogal, et al. First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe Physical Review B 84 144121 (2011) abstract
M. Friák, T. Hickel, B. Grabowski, et al. Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications European Physical Journal Plus 126 101 (2011) abstract
S. Brinckmann, R. Sivanesapillai, A. Hartmaier, On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper International Journal of Fatigue 33 1369-1375 (2011) abstract
R. Margine, A. Kolmogorov, M. Reese, et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems Physical Review B 84 155120 (2011) abstract
A. Dick, F. Körmann, T. Hickel, et al. Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations Physical Review B 84 125101 (2011) abstract
Y. Du, T. J. Lenosky, R. G. Hennig, et al. Energy landscape of silicon tetra-interstitials using an optimized classical potential Physica Status Solidi B 248 2050–2055 (2011) abstract
A. Monas, Funktionsweise und Einflüsse auf die mobile Ultrasonic Contact Impedance (UCI)-Härteprüfung Prakt. Met. Sonderband 43 91-96 (2011) abstract
Y. Liu, L. Zhang, Y. Du, et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys International Journal of Materials Research 35 376-383 (2011) abstract
J. Lian, N. Vajragupta, S. Münstermann, et al. On application of a damage plasticity model to sheet metal forming of DP steel Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen 901-906 (2011) abstract
J. von Pezold, L. Lymperakis, J. Neugebauer, Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides Acta Materialia 59 2969-2980 (2011) abstract
N. Moradi, F. Varnik, I. Steinbach, Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates Europhysics Letters 95 44003 (2011) abstract
L. Bjerg, G. Madsen, B. Iversen, Enhanced thermoelectric properties in zinc antimonides Chemistry of Materials 23 3907-3914 (2011) abstract
H. Zheng, D. Wu, S. Xue, et al. Martensitic transformation in rapidly solidified Heusler Ni49Mn39Sn12 ribbons Acta Materialia 59 5692-5699 (2011) abstract
L. Ferrighi, G. Madsen, B. Hammer, Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces Journal of Chemical Physics 135 084704 (2011) abstract
N. A. W. Holzwarth, N. D. Lepley, Y. Du, Computer modeling of lithium phosphate and thiophosphate electrolyte materials Journal of Power Sources 196 6870-6876 (2011) abstract
E. J. McEniry, G. Madsen, J. Drain, et al. Tight-binding simulation of transition-metal alloys Journal of Physics: Condensed Matter 23 276004 (2011) abstract
I. Lopez-Galilea, S. Huth, S. G. Fries, et al. Simulation of the external pressure influence on the micro-structural evolution of a single crystal Ni-based superalloy Advanced Materials Research 278 247-252 (2011) abstract
I. Steinbach, O. Shchyglo, Phase-field modelling of microstructure evolution in solids: Perspectives and challenges Current Opinion in Solid State and Materials Science 15 87-92 (2011) abstract
T. Gebhardt, D. Music, M. Ekholm, et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys Journal of Physics: Condensed Matter 23 246003 (2011) abstract
M. Lodes, A. Hartmaier, M. Göken, et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations Acta Materialia 59 4264-4273 (2011) abstract
N. Masquelier, H. Zapolsky, W. Lefebvre, et al. Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phase-field simulations and atom-probe tomography Solide State Phenomena 172-174 869-874 (2011) abstract
N. Moradi, M. Gross, F. Varnik, et al. Morphologies of small droplets on patterned hydrophobic substrates Modelling and Simulation in Materials Science and Engineering 19 45005 (2011) abstract
T. Krüger, F. Varnik, D. Raabe, Particle stress in suspensions of soft objects Philosophical Transactions of The Royal Society A 13 2414-2421 (2011) abstract
W. Gong, L. Zhang, H. Wei, et al. Phase equilibria, diffusion growth and diffusivities in Ni-Al-Pt system using Pt/β-NiAl diffusion couples Progress in Natural Science: Materials International 21 221-226 (2011) abstract
M. A. Lodes, A. Hartmaier, M. Göken, et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations Acta Materialia 59 4264-4273 (2011) abstract
D. Peter, F. Otto, T. Depka, et al. High temperature test rig for inert atmosphere miniature specimen creep testing Materialwissenschaft und Werkstofftechnik 42 493-499 (2011) abstract
S. Cui, W. Zhang, L. Zhang, et al. Assessment of atomic mobilities in fcc Cu-Ni-Zn alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 231-241 (2011) abstract
D. Psiachos, T. Hammerschmidt, R. Drautz, Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials Acta Materialia 59 4255-4263 (2011) abstract
N. Ahmed, A. Hartmaier, Mechanisms of grain boundary softening and strain-rate sensitivity in deformation of ultrafine-grained metals at high temperatures Acta Materialia 59 4323-4334 (2011) abstract
M. Gross, R. Adhikari, M. E. Cates, et al. Modelling thermal fluctuations in non-ideal fluids with the lattice Boltzmann method Philosophical Transactions of The Royal Society A 13 2274–2282 (2011) abstract
B. Grabowski, T. Hickel, J. Neugebauer, Formation energies of point defects at finite temperatures Physica Status Solidi B 248 1295–1308 (2011) abstract
B. Seiser, T. Hammerschmidt, A. Kolmogorov, et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases Physical Review B 83 224116 (2011) abstract
T. Hammerschmidt, G. Madsen, J. Rogal, et al. From electrons to materials Physica Status Solidi B - Basic Solid State Physics 248 2213 (2011) abstract
F. Varnik, M. Gross, N. Moradi, et al. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations Journal of Physics: Condensed Matter 23 184112 (2011) abstract
W. Song, U. Prahl, W. Bleck, Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6 26. Aachener Stahlkolloquium 2011 29-35 (2011) abstract
W. Guo, I. Steinbach, C. Somsen, et al. On the effect of superimposed external stresses on the nucleation and growth of Ni4Ti3 particles: A parametric phase field study Acta Materialia 59 3287-3296 (2011) abstract
P. Uhlmann, F. Varnik, P. Truman, et al. Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures Journal of Physics: Condensed Matter 23 184123 (2011) abstract
J. Lian, N. Vajragupta, S. Münstermann, Multiscale modeling of cold formability of DP steel using XFEM and the modified Mohr-Coulomb criterion Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany (2011) abstract
G. Madsen, E. J. McEniry, R. Drautz, Optimized orthogonal tight-binding basis: Application to iron Physical Review B 83 184119 (2011) abstract
P. Kucharczyk, M. Sharaf, S. Münstermann, Influence of microstructure on fatigue crack growth in structural steel 26. Aachener Stahlkolloquium 2011 (2011) abstract
U. Preiss, S.P. Verevkin, T. Koslowski, et al. Going full circle: Phase-transition thermodynamics of ionic liquids Chemistry - A European Journal 17 6508-6517 (2011) abstract
K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt, et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties Physical Review B 83 195328 (2011) abstract
P. Müller-Buschbaum, D. Magerl, R. Hengstler, et al. Structure and flow of droplets on solid surfaces Journal of Physics: Condensed Matter 23 184111 (2011) abstract
A. Udyansky, J. von Pezold, A. Dick, et al. Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions Physical Review B 83 184112 (2011) abstract
W. Song, U. Prahl, W. Bleck, Atomic analysis on bainitic reaction in high-carbon steel 100Cr6 8th International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11) 84-86 (2011) abstract
C.-W. Cho, U. Preiss, C. Jungnickel, et al. Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution The Journal of Physical Chemistry B 115 6040-6050 (2011) abstract
A. Abbasi, A. Dick, T. Hickel, et al. First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Acta Materialia 59 3041-3048 (2011) abstract
M. Palumbo, T. Abe, S. G. Fries, et al. First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re Physical Review B 83 144109 (2011) abstract
L. Zhang, I. Steinbach, Y. Du, Phase-field simulation of diffusion couples in the Ni-Al system International Journal of Materials Research 102 371-380 (2011) abstract
W. Song, U. Prahl, W. Bleck, et al. Phase-field simulations of baintic phase transformation in 100Cr6 TMS 2011 - 140th Annual Meeting and Exhibition 417-425 (2011) abstract
F. Körmann, A. Dick, T. Hickel, et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals Physical Review B 83 165114 (2011) abstract
F. Otto, J. Frenzel, G. Eggeler, On the evolution of microstructure in oxygen-free high conductivity copper during thermo-mechanical processing using rotary swaging International Journal of Materials Research 102 363-370 (2011) abstract
J. Pfetzing-Micklich, S. Brinckmann, S.J. Dey, et al. Micro-shear deformation of pure copper Materialwissenschaft und Werkstofftechnik 42 219-223 (2011) abstract
M. Gross, M. E. Cates, F. Varnik, et al. Langevin theory of fluctuations in the discrete Boltzmann equation Journal of Statistical Mechanics: Theory and Experiment 03 1742-5468 (2011) abstract
M. Prechtel, P. Leiva-Ronda, R. Janisch, et al. Simulation of fracture in heterogeneous elastic materials with cohesive zone models International Journal of Fracture 168 15-29 (2011) abstract
F. Otto, J. Frenzel, G. Eggeler, On the influence of small quantities of Bi and Sb on the evolution of microstructure during swaging and heat treatments in copper Journal of Alloys and Compounds 509 4073-4080 (2011) abstract
O. Dezellus, R. Arroyave, S. G. Fries, Thermodynamic modelling of the Ag-Cu-Ti ternary system International Journal of Materials Research 03 286-294 (2011) abstract
C. Begau, A. Hartmaier, E.P. George, et al. Atomistic processes of dislocation generation and plastic deformation during nanoindentation Acta Materialia 59 934-942 (2011) abstract
W. Guo, R. Spatschek, I. Steinbach, An analytical study of the static state of multi-junctions in a multi-phase field model Physica D 240 382-388 (2011) abstract
M. Friák, T. Hickel, F. Körmann, et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability Steel Research International 82 86-100 (2011) abstract
B. Eidel, Crystal plasticity finite-element analysis versus experimental results of pyramidal indentation into (001) fcc single crystal Acta Materialia 59 1761-1771 (2011) abstract
J. Zhao, Y. Du, L. Zhang, et al. Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations Thermochimica Acta 529 74-79 (2011) abstract
A. Bialon, T. Hammerschmidt, R. Drautz, et al. Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds Applied Physics Letters 98 081901-(1-3) (2011) abstract
B. Seiser, R. Drautz, D. G. Pettifor, TCP phase predictions in Ni-based superalloys: Structure maps revisited Acta Materialia 59 749-763 (2011) abstract
M. Pouya, Lattice-Boltzmann simulation of Gray-Scott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation Master Thesis Ruhr-Universität Bochum, Faculty of Science and Engineering abstract
T. Böhme, T. Hammerschmidt, R. Drautz, et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior Thermodynamics - Kinetics of Dynamic Systems INTECH, RIJEKA, CROATIA 129-164 (2011) abstract
S. G. Ayodele, F. Varnik, D. Raabe, Lattice Boltzmann study of pattern formation in reaction-diffusion systems Physical Review E 83 14 (2011) abstract
I. Steinbach, M. Plapp, Pearlite revisited Continuum Mechanics and Thermodynamics 1 0935-1175 (2011) abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. First-principles calculations of doped elements on electromigration of Bi The Chinese Journal of Nonferrous Metals 21 875 (2011) abstract
M. Gross, N. Moradi, G. Zikos, et al. Shear stress in nonideal fluid lattice Boltzmann simulations Physical Review E 83 17701 (2011) abstract
P. Wang, J. Zhao, Y. Du, et al. Experimental investigation and thermodynamic calcualtion of the Fe-Mg-Mn and Fe-Mg-Ni systems International Journal of Materials Research 102 6-16 (2011) abstract
E. Hristova, R. Janisch, R. Drautz, et al. Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods Computational Materials Science 50 1088-1096 (2011) abstract
R. Schultz, Mesoscale-modelling of pine tree nanowires Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy abstract
P. Elsternová, M. Friák, H. O. Fabritius, et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite Acta Biomaterialia 6 4506-4512 (2010) abstract
R. Nazarov, T. Hickel, J. Neugebauer, First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron Physical Review B 82 224104 (2010) abstract
H. Ji, J. Frenzel, Z. Qi, et al. An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity CrystEngComm 12 4059-4062 (2010) abstract
N. Ahmed, A. Hartmaier, A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals Journal of the Mechanics and Physics of Solids 58 2054-2064 (2010) abstract
M. Palumbo, T. Abe, C. Kocer, et al. Ab initio and thermodynamic study of the Cr-Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 495-503 (2010) abstract
A. N. Kolmogorov, S. Shah, E. R. Margine, et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search Physical Review Letters 105 217003 (2010) abstract
D. Peter, G. B. Viswanathan, A. Dlouhy, et al. Analysis of local microstructure after shear creep deformation of a fine grained duplex γ-TiAl alloy Acta Materialia 58 6431-6443 (2010) abstract
W. Lechner, J. Rogal, J. Juraszek, et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble Journal of Chemical Physics 133 174110 (2010) abstract
M. Gross, R. Adhikari, M. E. Cates, et al. Thermal fluctuations in the lattice Boltzmann method for nonideal fluids Physical Review E 82 056714 (2010) abstract
S. Johnsen, M. Christensen, B. Thomsen, et al. Barium dynamics in noble-metal clathrates Phys. Rev. B 82 184303 (2010) abstract
R. Darvishi Kamachali, J. Hua, I. Steinbach, et al. Multiscale simulations on the grain growth process in nanostructured materials International Journal of Materials Research 11 1332-1338 (2010) abstract
J. Rogal, W. Lechner, J. Juraszek, et al. The reweighted path ensemble Journal of Chemical Physics 133 174109 (2010) abstract
M. Baricco, M. Palumbo, E. Pinatel, et al. Thermodynamic database for hydrogen storage materials Advances in Science and Technology 72 213-218 (2010) abstract
J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann, et al. DFT+U study of defects in bulk rutile TiO2 Journal of Chemical Physics 133 144708 (2010) abstract
J. C. Crivello, M. Palumbo, T. Abe, et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 487-494 (2010) abstract
F. Della Sala, E. Fabiano, S. Laricchia, et al. The role of exact-exchange in the theoretical description of organic-metal interfaces International Journal of Quantum Chemistry 110 2162 - 2172 (2010) abstract
Z. Zhang, Y. Wang, J. Frenzel, Ancient technology/novel nanomaterials: casting titanium carbide nanowires CrystEngComm 12 2835-2840 (2010) abstract
E. J. McEniry, Y. Wang, D. Dundas, et al. Modelling non-adiabatic processes using correlated electron-ion dynamics The European Physical Journal B 77 305-329 (2010) abstract
D. K. Mahajan, R. Estevez, S. Basu, Ageing and rejuvenation in glassy amorphous polymers Journal of the Mechanics and Physics of Solids 58 1474-1488 (2010) abstract
D. K. Mahajan, S. Basu, On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers International Journal of Applied Mechanics 2 515-541 (2010) abstract
L. Zhang, Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the Al-Cu-Fe-Mn-Ni system PhD Thesis Central South University, Changsha, P.R. China abstract
Y. Liu, J. Wang, Y. Du, et al. Mobilities and diffusivities in fcc Fe-X (X = Ag, Au, Cu, Pd and Pt) alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 253-262 (2010) abstract
T. Krüger, F. Varnik, D. Raabe, Second-order convergence of the deviatoric stress tensor in the standard Bhatnagar-Gross-Krook lattice Boltzmann method Physical Review E 82 025701 (2010) abstract
M. Friák, J. Neugebauer, Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys Intermetallics 18 1316-1321 (2010) abstract
V. Paidar, Y.-S. Lin, M. Čák, et al. Why is the slip direction in CuZn and FeAl different than in CoTi? Intermetallics 18 1285-1287 (2010) abstract
D. K. Mahajan, B. Singh, S. Basu, Void nucleation and disentanglement in glassy amorphous polymers Physical Review E 82 011803 (2010) abstract
W. A. Counts, M. Friák, D. Raabe, et al. Ab initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications Advanced Engineering Materials 12 572-576 (2010) abstract
M. Friák, J. Deges, R. Krein, et al. Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries Intermetallics 18 1310-1315 (2010) abstract
J. Rogal, P. G. Bolhuis, On the efficiency of biased sampling of the multiple state path ensemble Journal of Chemical Physics 133 034101 (2010) abstract
R. Zarnetta, R. Takahashi, M. L. Young, et al. Identification of quaternary shape memory alloys with near-zero thermal hysteresis and unprecedented functional stability Advanced Functional Materials 20 1917-1923 (2010) abstract
J. Hua, A. Hartmaier, Determining Burgers vectors and geometrically necessary dislocation densities from atomistic data Modelling and Simulation in Materials Science and Engineering 18 045007 (2010) abstract
S. Brookes, H.-J. Kühn, B. Skrotzki, et al. Axial–torsional thermomechanical fatigue of a near-γ TiAl-alloy Materials Science and Engineering: A 527 3829-3839 (2010) abstract
R. Spatschek, E. A. Brener, A. Karma, Phase field modeling of crack propagation Philosophical Magazine 91 75-95 (2010) abstract
G. Cacciamani, A. Dinsdale, M. Palumbo, et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations Intermetallics 18 1148-1162 (2010) abstract
M. F.-X. Wagner, S. R. Dey, H. Gugel, et al. Effect of low-temperature precipitation on the transformation characteristics of Ni-rich NiTi shape memory alloys during thermal cycling Intermetallics 18 1172-1179 (2010) abstract
D. Peter, M. F. Wagner, G. Eggeler, Microstructural characterization of lamellar features in TiAl by FIB imaging Advanced Engineering Materials 12 447-452 (2010) abstract
L. Zhang, Y. Du, I. Steinbach, et al. Diffusivities of an Al-Fe-Ni melt and their effects on the microstructure during solidification Acta Materialia 58 3664-3675 (2010) abstract
R. Spatschek, A. Karma, Amplitude equations for polycrystalline materials with interaction between composition and Stress Physical Review B 81 214201 (2010) abstract
J. Enkovaara, C. Rostgaard, J. Mortensen, et al. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method Journal of Physics: Condensed Matter 22 253202 (2010) abstract
G. Cirmi, D. Brida, A. Gambetta, et al. Observation and control of coherent torsional dynamics in a quinquethiophene molecule Physical Chemistry Chemical Physics 12 7917-7923 (2010) abstract
N. Wang, R. Spatschek, A. Karma, Multi-phase-field analysis of short-range forces between diffuse interfaces Physical Review E 81 051601 (2010) abstract
D. Medvedev, Lattice Boltzmann model for simulation of the electric breakdown in liquids Procedia Computer Science 1 811-818 (2010) abstract
M. Gross, F. Varnik, D. Raabe, et al. Small droplets on superhydrophobic substrates Physical Review E 81 051606 (2010) abstract
A. Wang, S.L. Shang, Y. Du, et al. Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations Computational Materials Science 48 705-709 (2010) abstract
L. Ferrighi, G. Madsen, B. Hammer, Alkane dimers interaction: a semi-local MGGA functional study Chemical Physics Letters 492 183-186 (2010) abstract
Y. Du, N. A. W. Holzwarth, First-principles study of LiPON and related solid electrolytes Physical Review B 81 184106 (2010) abstract
R. Janisch, N. Ahmed, A. Hartmaier, Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour Physical Review B 81 184108 (2010) abstract
J. Frenzel, E. George, A. Dlouhy, et al. Influence of Ni on martensitic phase transformations in NiTi shape memory alloys Acta Materialia 58 3444-3458 (2010) abstract
K. Kassner, R. Spatschek, C. Gugenberger, Phase-field modeling of surface diffusion International Journal of Materials Research 101 456-461 (2010) abstract
W. Guo, I. Steinbach, Multi-phase field study of the equilibrium state of multi-junctions International Journal of Materials Research 101 480-485 (2010) abstract
H.R. Chauke, B. Minisini, R. Drautz, et al. Theoretical investigation of the Pt3Al ground state Intermetallics 18 417-421 (2010) abstract
M. L. Young, M. F.-X. Wagner, J. Frenzel, et al. Phase volume fractions and strain measurements in an ultrafine-grained NiTi shape-memory alloy during tensile loading Acta Materialia 58 2344-2354 (2010) abstract
F. Körmann, A. Dick, T. Hickel, et al. Rescaled Monte Carlo approach for magnetic systems: ab initio thermodynamics of bcc iron Physical Review B 81 134425 (2010) abstract
M. Stiemer, A. Groß-Wöhrmann, S. Gladkov, et al. Efficient and reliable finite element techniques for phase field models International Journal of Materials Research 101 498-502 (2010) abstract
M. Fleck, E. A. Brener, R. Spatschek, et al. Elastic and plastic effects on solid-state transformations: a phase-field study International Journal of Materials Research 101 462-466 (2010) abstract
D. G. Senk, S. Stratemeier, B. Böttger, et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part I Advanced Engineering Materials 12 94-100 (2010) abstract
B. Hallstedt, D. Djurovic, J. von Appen, et al. Thermodynamic properties of cementite (Fe3C) CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 129-133 (2010) abstract
J. von Pezold, A. Dick, M. Friák, et al. Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti Physical Review B 81 094203 (2010) abstract
J. Pesicka, A. Aghajani, C. Somsen, et al. How dislocation substructures evolve during long-term creep of a 12% Cr tempered martensitic ferritic steel Scripta Materialia 62 353-356 (2010) abstract
G. Ziegenhain, H. M. Urbassek, A. Hartmaier, Influence of crystal anisotropy on elastic deformation and onset of plasticity in nanoindentation: A simulational study Journal of Applied Physics 107 061807 (2010) abstract
B. Böttger, S. Stratmeier, E. Subasic, et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part II Advanced Engineering Materials 12 101-109 (2010) abstract
L. Ismer, T. Hickel, J. Neugebauer, Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels Physical Review B 81 094111 (2010) abstract
Y. Liu, D. Liang, J. Zhang, Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems Journal of Electronic Materials 29 246-257 (2010) abstract
N. Moradi, F. Varnik, I. Steinbach, Roughness-gradient-induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study Europhysics Letters 89 26006 (2010) abstract
J. Pfetzing-Micklich, M. F.-X. Wagner, R. Zarnetta, et al. Nanoindentation of a pseudoelastic NiTiFe shape memory alloy Advanced Engineering Materials 12 13-19 (2010) abstract
T. N. Todorov, D. Dundas, E. J. McEniry, Nonconservative generalized current-induced forces Physical Review B 81 075416 (2010) abstract
G. Madsen, L. Ferrighi, B. Hammer, Treatment of layered structures using a semilocal meta-GGA density functional Journal of Physical Chemistry Letters 1 515-519 (2010) abstract
B. Schmaling, A. Ma, A. Hartmaier, Transformation induced plasticity modelling based on micromechanical approaches MMM 2010 Conference Proceedings 532-535 (2010) abstract
X. Zeng, A. Hartmaier, Modeling size effects on fracture toughness by dislocation dynamics Acta Materialia 58 301-310 (2010) abstract
N. Ahmed, Multiscale modeling of deformation of polycrystalline metals PhD Thesis Faculty of mechanical engineering, Ruhr-Universität Bochum, Germany abstract
W. Song, N. Francke, U. Prahl, et al. Modeling of bainitic phase transformation in high carbon steel International Conference of Advanced Steels, 2010 115-124 (2010) abstract
M. Fleck, C. Hüter, D. Pilipenko, et al. Pattern formation during diffusion limited transformations in solids Philosophical Magazine 90 265-286 (2010) abstract
D. Peter, Mechanische und mikrostrukturelle Untersuchungen zum ein- und zweiachsigen Kriechverhalten hoch-niobhaltiger γ-TiAl-Legierungen. PhD Thesis Fakultät für Maschinenbau abstract
L. Zhang, Y. Du, Q. Chen, et al. Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the Ni-Al system International Journal of Materials Research 101 1862-5282 (2010) abstract
A. Shaban, A. Ma, A. Hartmaier, Polycrystalline material deformation modeling with grain boundary sliding and damage accumulation Proceedings of 18th European Conference on Fracture (ECF18) 250-257 (2010) abstract
I. Steinbach, X. Song, A. Hartmaier, Phase-field model with plastic flow for grain-growth in nanocrystalline material Philosophical Magazine 90 485-499 (2010) abstract
B. Eidel, A. Hartmaier, P. Gumbsch, Application of atomistic simulations for the investigation of fracture processes Multiscale modelling of plasticity and fracture by means of dislocation mechanics, CISM International Centre for Mechanical Sciences, Courses and Lectures SPRINGER-VERLAG, STUTTGART 522 1-58 (2010) abstract
J. Hua, A. Hartmaier, Development of a method to determine Burgers vectors from atomistic data Journal of Physics: Conference Series 240 012010 (2010) abstract
V. Paidar, M. Čák, M. Šob, et al. Theoretical analysis of dislocation splittings in MoSi2 Journal of Physics: Conference Series 240 012007 (2010) abstract
J. Enkovaara, C. Rostgaard, J. Mortensen, et al. Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method Psi-k Newsletter 98 29-76 (2010) abstract
S. Ayodele, F. Varnik, D. Raabe, Transverse diffusive mixing of solutes in pressure driven microchannels: a Lattice Boltzmann study of the scaling laws La Houille Blanche, International Water Journal 6 93 - 100 (2009) abstract
P. K. Galenko, S. Reutzel, D. M. Herlach, et al. Dendritic solidification in undercooled Ni-Zr-Al melts: experiments and modeling Acta Materialia 57 6166-6175 (2009) abstract
A. Aghajani, F. Richter, C. Somsen, et al. On the formation and growth of Mo-rich Laves phase particles during long-term creep of a 12% chromium tempered martensite ferritic steel Scripta Materialia 61 1068-1071 (2009) abstract
Y. Liu, L. Zhang, Y. Du, et al. Ferromagnetic ordering and mobility end-members for impurity diffusion in bcc Fe CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 33 732-736 (2009) abstract
A. Saeed-Akbari, J. Imlau, U. Prahl, et al. Derivation and variation in composition-dependent stacking fault energy maps based on subregular solution model in high-manganese steels Metallurgical and Materials Transactions A 40A 3076-3090 (2009) abstract
C. Grossmann, J. Frenzel, V. Sampath, et al. Elementary transformation and deformation processes and the cyclic stability of NiTi and NiTiCu shape memory spring actuators Metallurgical and Materials Transactions A 40 2530-2544 (2009) abstract
B. Eidel, Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research - the Quasicontinuum method International Journal of Materials Research 100 1503-1512 (2009) abstract
Y. Liu, D. Liang, L. Zhang, Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems Journal of Electronic Materials 39 246-257 (2009) abstract
R. Janisch, C. Elsässer, Interstitial impurities at grain boundaries in metals: insight from atomistic calculations International Journal of Materials Research 100 1488-1493 (2009) abstract
M. Gross, F. Varnik, D. Raabe, Fall and rise of small droplets on rough hydrophobic substrates Europhysics Letters 88 26002, 1-6 (2009) abstract
E. Torres, A. T. Blumenau, P. U. Biedermann, The role of gold adatoms in self-assembled monolayers of thiol on Au(111) International Journal of Quantum Chemistry 109 3466 - 3472 (2009) abstract
N. Warnken, D. Ma, A. Drevermann, et al. Phase-field modelling of as-cast microstructure evolution in nickel-based superalloys Acta Materialia 57 5862-5875 (2009) abstract
T. Hammerschmidt, R. Drautz, D. G. Pettifor, Atomistic modelling of materials with bond-order potentials International Journal of Materials Research 100 1479-1487 (2009) abstract
F. Varnik, K. Binder, Multiscale modelling of polymers at interfaces International Journal of Materials Research 100 1494-1502 (2009) abstract
I. Steinbach, Phase-field models in materials science; a tutorial review Modelling and Simulation in Materials Science and Engineering 17 073001-31 (2009) abstract
I. Steinbach, Pattern formation in constrained dendritic growth with solutal buoyancy Acta Materialia 57 2640-2645 (2009) abstract
R. Spatschek, C. Gugenberger, E. A. Brener, Effective elastic moduli in solids with high density of cracks Physical Review B 80 144106, 1-8 (2009) abstract
A. Brener, G. Boussinot, C. Hüter, et al. Pattern formation during diffusional transformations in the presence of triple junctions and elastic effects Journal of Physics - Condensed Matter 21 464106, 1-10 (2009) abstract
L. Lymperakis, M. Friák, J. Neugebauer, Atomistic calculations on interfaces: bridging the length and time scales The European Physics Journal - Special Topics 177 41-57 (2009) abstract
A. Dick, T. Hickel, J. Neugebauer, The effect of disorder on the concentration-dependence of stacking fault energies in Fe1-xMnx - A first principles study Steel Research International 80 603 - 608 (2009) abstract
G. Ziegenhain, A. Hartmaier, H. M. Urbassek, Pair vs many-body potentials: influence on elastic and plastic behavior in nanoindentation of fcc metals Journal of the Mechanics and Physics of Solids 57 1514–1526 (2009) abstract
H. Meier, C. Haberland, J. Frenzel, et al. Selective Laser Melting of NiTi shape memory components Innovative Developments in Design and Manufacturing: Advanced Research in Virtual and Rapid Prototyping 233-238 (2009) abstract
P. Suwanpinij, J. Rudnizki, U. Prahl, et al. Investigation of the effect of deformation on gamma to alpha phase transformation kinetics in hot-rolled dual phase steel by phase field approach Steel Research International 80 606-622 (2009) abstract
L. Ferrighi, B. Hammer, G. Madsen, 2D-3D transition for cationic and anionic gold clusters: A kinetic energy density functional study Journal of the American Chemical Society 131 10605-10609 (2009) abstract
S. G. Fries, B. Boettger, J. Eiken, et al. Upgrading CALPHAD to microstructure simulation: the phase-field method International Journal of Materials Research 100 128-134 (2009) abstract
R. Garg, A. Hüe, V. Haxha, et al. Tunability of the piezoelectric fields in strained III-V semiconductors Applied Physics Letters 95 041912,1-3 (2009) abstract
S. G. Ayodele, F. Varnik, D. Raabe, Effect of aspect ratio on transverse diffusive broadening: A lattice Boltzmann study Physical Review E 80 016304, 1-9 (2009) abstract
P. Kratzer, T. Hammerschmidt, Atomic processes in molecular beam epitaxy on strained InAs(137): a density-functional theory study Physical Review B 80 035324 (2009) abstract
V. Uthaisangsuk, U. Prahl, W. Bleck, Failure modeling of multiphase steels using representative volume elements based on real microstructures Procedia Engineering 1 171-176 (2009) abstract
P. Armstrong, C. Knieke, M. Mackovic, et al. Microstructural evolution during deformation of tin dioxide nanoparticles in a comminution process Acta Materialia 57 3060–3071 (2009) abstract
D. Peter, G. B. Viswanathan, M. F. Wagner, et al. Grain-boundary sliding in a TiAl alloy with fine-grained duplex microstructure during 750 degrees C creep Materials Science and Engineering A -Structural Materials Properties Microstructure and Processing 510-11 359-363 (2009) abstract
B. Sundman, I. Ohnuma, N. Dupin, et al. An assessment of the entire Al-Fe system including DO3 ordering Acta Materialia 57 2896-2908 (2009) abstract
D. Peter, J. Pfetzing, M.F.-X. Wagner, et al. Microstructural anisotropy, uniaxial and biaxial creep behavior of Ti-45Al-5Nb-0.2B-0.2C Materials Science and Engineering: A 510-11 368-372 (2009) abstract
A. Udyansky, J. von Pezold, V. N. Bugaev, et al. Interplay between long-range elastic and short-range chemical interactions on Fe-C martensite formation Physical Review B 79 224112, 1-5 (2009) abstract
G. J. Schmitz, U. Prahl, Toward a virtual platform for materials processing JOM - Journal of the Minerals, Metals and Materials Society 61 19-23 (2009) abstract
F. Körmann, A. Dick, T. Hickel, et al. Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations Physical Review B 79 184406-184411 (2009) abstract
V. Uthaisangsuk, U. Prahl, W. Bleck, Characterisation of formability behaviour of multiphase steels by micromechanical modelling International Journal of Fracture 157 55-69 (2009) abstract
V. Uthaisangsuk, U. Prahl, W. Bleck, Stretch-flangeability characterisation of multiphase steel using a microstructure based failure modelling Computational Materials Science 45 617-623 (2009) abstract
M. Apel, S. Benke, I. Steinbach, Virtual dilatometer curves and effective Young’s modulus of a 3D multiphase structure calculated by the phase-field method Computational Materials Science 45 589-592 (2009) abstract
Y. Chen, T. Hammerschmidt, D. G. Pettifor, et al. Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures Acta Materialia 57 2657-2664 (2009) abstract
T. Krüger, F. Varnik, D. Raabe, Shear stress in lattice Boltzmann simulations Physical Review E 79 046704, 1-14 (2009) abstract
A. Böhner, R. Janisch, A. Hartmaier, Ab initio investigation of diamond coatings on steel Scripta Materialia 60 504-507 (2009) abstract
B. Grabowski, L. Ismer, T. Hickel, et al. Ab initio up to the melting point: anharmonicity and vacancies in aluminium Physical Review B 79 134106, 1-16 (2009) abstract
J. Imlau, W. Bleck, S. Zaefferer, Comparison of damage development depending on the local microstructure in low alloyed Al-TRIP-Steels, IF steel and a DP steel International Journal of Materials Research 100 584-593 (2009) abstract
H. Zheng, J. Pfetzing-Micklich, J. Frenzel, et al. Nanoindentation of Ti50Ni48Fe2 and Ti50Ni40Cu10 shape memory alloys International Journal of Materials Research 100 594-602 (2009) abstract
R. Garg, V. Haxha, M. A. Migliorato, et al. Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors Microelectronics Journal 40 601-603 (2009) abstract
S. S. Khan, N. Hort, J. Eiken, et al. Numerical determination of heat distribution and castability simulations of as cast Mg-Al alloys Advanced Engineering Materials 11 162-168 (2009) abstract
C. Colinet, J. C. Tedenac, S. G. Fries, Structural stability of intermetallic phases in the Sn Ti system Calphad - Experimental and Computational investigation of intermetallic systems: A Special Issue Dedicated to Prof. Riccardo Ferro 33 250-259 (2009) abstract
E. Torres, A. T. Blumenau, P. U. Biedermann, Mechanism for phase transitions and vacancy island formation in alkylthiol/Au(111)self-assembled monolayers based on adatom and vacancy-induced reconstructions Physical Review B 79 075440, 1-6 (2009) abstract
M. Apel, B. Böttger, J. Rudnizki, et al. Grain growth simulations including particle pinning using the multiphase-field concept ISIJ International 49 1024-1029 (2009) abstract
M. Fischer, F. Gerdemann, W. Bleck, Object based quantitative analysis of complex multiphase microstructures in steel EPD Congress 2009, TMS 2009, San Francisco (CA) 101-109 (2009) abstract
D. Gosslar, R. Günther, C. Hartig, et al. Grain refinement of γ-TiAl alloys by inoculation Material Research Society Symposium Proceedings 1128 1128-U03-02 (2009) abstract
W. A. Counts, M. Friák, D. Raabe, et al. Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications Acta Materialia 57 69-76 (2009) abstract
M. Urban, C. Keul, W. Bleck, et al. High-strength ductile bainitic steel for high-stressed forged structural parts Proceedings of the 5th JSTP International Seminar on Precision Forging, Kyoto 163-166 (2009) abstract
W. Bleck, High-strength steels for car bodies Proceedings of the 2009 International Symposium on Automobile Steel, Dalian, China. 27-32 (2009) abstract
B. Eidel, A. Stukowski, A variational formulation of the quasicontinuum method based on energy sampling in clusters Journal of the Mechanics and Physics of Solids 57 87-108 (2009) abstract
J. Rudnizki, B. Zeislmair, U. Prahl, et al. Gefügesimulation beim Hochtemperatur-Einsatzhärten HTM - Journal of Heat Treatment and Materials 64 176-185 (2009) abstract
W. Bleck, K. Imlau, K. Phiu-On, Gefüge und mechanische Eigenschaften von kalt umformbaren Stählen mit TWIP/TRIP-Effekt 9. Tagung Gefüge und Bruch, Leoben 125-138 (2009) abstract
T. Hammerschmidt, R. Drautz, Bond-order potentials for bridging the electronic to atomistic modelling hierarchies Multiscale Simulation Methods in Molecular Science JOHN VON NEUMANN INSTITUTE FOR COMPUTING, JüLICH 229-246 (2009) abstract
T. Hickel, A. Dick, B. Grabowski, et al. Steel design from fully parameter-free ab initio computer simulations Steel Research International 80 4-8 (2009) abstract
S.P. Brookes, H.J. Kühn, B. Skotzki, et al. Multi-axial thermo-mechanical fatigue of a near-gamma TiAl-alloy Advanced Materials Research 59 283-287 (2009) abstract
X. Guo, W. Bleck, J. Post, et al. Delayed cracking in meta-stable austenitic stainless steels and its prediction by FEM simulation Stainless Steel World Conference & Exhibition, Maastricht (2009) abstract
M. A. Uijttewaal, T. Hickel, J. Neugebauer, et al. Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles Physical Review Letters 102 035702, 1-4 (2009) abstract
V. Uthaisangsuk, U. Prahl, W. Bleck, Microstructure based failure analysis of multiphase steels using damage mechanics modeling TMS 2009, 138th Annual Meeting & Exhibition, Supplemental Proceedings, Materials Characterization, Computation and Modeling 2 335-343 (2009) abstract
J. von Appen, W. Bleck, S. Brühl, et al. SFB 761 - Stahl ab initio: Quantenmechanisch geführtes Design neuer Eisenbasiswerkstoffe Jahresmagazin Ingenieurwissenschaften 132-134 (2009) abstract
W. Bleck, Quantum mechanics guided design of new Fe based materials Proceedings of the Workshop on High Mn Steels, Pohang 1 1-39 (2009) abstract
C. Kords, Leistungssteigerung beim trochoiden Fräsen durch Optimierung der mikroskopischen und makroskopischen Eingriffsbedingungen Master Thesis RWTH Aachen abstract
J. Pfetzing-Micklich, M. F.-X. Wagner, J. Frenzel, et al. Thermomechanical constraints on pseudoelasticity during nanoindentation of binary and ternary NiTi(Fe) alloys TMS 639-644 (2009) abstract
D. Lencer, M. Salinga, B. Grabowski, et al. A map for phase-change materials Nature Materials 7 972-978 (2008) abstract
T. Qin, R. Drautz, D. G. Pettifor, Binding-energy relations and equations of state for the 4d and 5d transition metals Physical Review B 78 214108,1-12 (2008) abstract
W.A. Counts, M. Friák, C.C. Battaile, et al. A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM Physica Status Solidi b 245 2630 - 2635 (2008) abstract
F. Otto, J. Frenzel, G. Eggeler, Strukturbildungsprozesse bei der thermomechanischen Behandlung von Kupfer durch Rundkneten Metall 62 612 (2008) abstract
T. Qin, R. Drautz, D. G. Pettifor, Equation of state for transition metals Physical Review B 77 220103,1-4 (2008) abstract
K. Higashida, M. Tanaka, A. Hartmaier, et al. Analyzing crack-tip dislocations and their shielding effect on fracture toughness Materials Science and Engineering A 483 13-18 (2008) abstract
D. Peter, J. Pfetzing, M. F. Wagner, et al. Quantitative Characterisation and Microstructural Anisotropy of a Hot-Extruded TiAl Alloy Praktische Metallographie 45 210-224 (2008) abstract
M. Tanaka, Y. Hoshino, A. Hartmaier, et al. Crack tip dislocations and its shielding effect Materials Science Forum 561-565 1833-1836 (2008) abstract
M. Fischer, F. Gerdemann, W. Bleck, et al. Objektbasierte quantitative Analyse von komplexen Mikrostrukturen in Stählen Fortschritte in der Metallographie, Vortragstexte der 42. Metallographie-Tagung 243-248 (2008) abstract
N. C. Broedling, A. Hartmaier, H. Gao, Fracture toughness of layered structures: Embrittlement due to confinement of plasticity Engineering Fracture Mechanics 75 3743-3754 (2008) abstract
J. Imlau, W. Bleck, S. Zaefferer, et al. Development of a simulation approach to microstructure evolution during solidification and homogenization using the phase-field method Superalloys 951-960 (2008) abstract
W. Bleck, W. Dahl, S. Münstermann, Modellierung von Schädigung und Versagen bei der Kaltumformung von Feinblech Umformtechnik im Spannungsfeld zwischen Plastomechanik und Werkstofftechnik 53-69 (2008) abstract
F. Gerdemann, C. Keul, W. Bleck, Bainitumwandlung in Stählen mit mittlerem Kohlenstoffgehalt Simulation von Umformprozessen, MEFORM 50-64 (2008) abstract
I. Steinbach, Effect of interface anisotropy on spacing selection in constrained dendrite growth Acta Materialia 56 4965-4971 (2008) abstract
T. Hickel, M. Uijttewaal, B. Grabowski, et al. Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa Materials Research Society Symposium Proceedings 1050 1050-BB03-02 (2008) abstract
D. Peter, M. F. Wagner, G. Eggeler, Mikrostruktur und Kriechen einer stranggepressten TiAl-Legierung Praktische Metallographie 40 317-322 (2008) abstract
F. Körmann, A. Dick, B. Grabowski, et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions Physical Review B 78 033102 (2008) abstract
D. Rupp, X. Zeng, S.M. Weygand, et al. Loading rate dependence of the fracture toughness of polycrystalline tungsten in the brittle and semi-brittle regime: experiments and modelling Proceedings of 17th European Conference on Fracture (ECF17) 667 (2008) abstract
M. Friák, W.A. Counts, D. Raabe, et al. Error propagation in multiscale approaches to the elasticity of polycrystals Physica Status Solidi (b) 245 2636 - 2641 (2008) abstract
I. Steinbach, Microstructure evolution and phase transitions in metals simulated by the multi-phase-field method La Revue de Métallurgie 105 637-640 (2008) abstract
D. Ma, M. Friák, J. Neugebauer, et al. Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods Physica Status Solidi b 245 2642 - 2648 (2008) abstract
N. C. Broedling, A. Hartmaier, M. J. Buehler, et al. The strength limit in a bio-inspired metallic nanocomposite Journal of the Mechanics and Physics of Solids 56 1086-1104 (2008) abstract
F. Körmann, A. Dick, B. Grabowski, et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic and magnetic contributions Physical Review B 78 033102,1-4 (2008) abstract
B. Boettger, M. Apel, J. Eiken, et al. Phase-field simulation of solidification and solid-state transformations in multicomponent steels Steel Research International 79 608-616 (2008) abstract
V. Uthaisangsuk, U. Prahl, W. Bleck, Micromechanical modelling of damage behaviour of multiphase steels Computational Materials Science 43 27-35 (2008) abstract
F. Gerdemann, M. Fische, C. Keul, et al. Charakterisierung von bainitischen Stählen Werkstofftechnik, Tagungsband zum 23. Aachener Stahlkolloquium “Stahl – ein exzellenter Werkstoff" 185-195 (2008) abstract
T. Hickel, M. Uijttewaal, B. Grabowski, et al. Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys Journal of Physics: Condensed Matter 20 064219 (2008) abstract
S.P. Brookes, H.J. Kühn, B. Skotzki, et al. Axial-torsional thermo-mechanical fatigue of Ti-45Al-5Nb-0.2B-0.2C Proceedings of the Structural Aluminides for Elevated Temperatures Symposium 103-109 (2008) abstract
Ch. A. Gandin, I. Steinbach, Direct modeling of structure formation ASM Handbook ASM INTERNATIONAL 15 435-444 (2008) abstract
W. Bleck, F. Gerdemann, Improved mechanical properties by control of bainite transformation Thermo-Mechanical Simulation and Processing of Steels, 2nd International Conference SimPro 12-23 (2008) abstract
J. Imlau, W. Bleck, S. Zaefferer, Crack development in dependence of the local microstructure in Al-Trip steels New developments on metallurgy and applications of high strength steels (2008) abstract
M. Apel, I. Steinbach, Dendritic solidification in the diffuse regime and under the influence of buoyancy-driven melt convection Phase Transformations in Multicomponent Melts WILEY-VCH, WEINHEIM 373-385 (2008) abstract
L. Ismer, J. Ireta, J. Neugebauer, First-principles free-energy analysis of helix stability: The origin of the low entropy in π helices Journal of Physical Chemistry B 112 4109-4112 (2008) abstract
T. Hammerschmidt, B. Seiser, R. Drautz, et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations Superalloys 847-853 (2008) abstract
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