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T. Katiyar, Phase-field study of mechanically driven grain growth Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract

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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

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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

J. Lian, M. Sharaf, P. Kucharczyk, et al. A complete damage model associated with localized and diffuse necking for AHSS Sheet Proceedings of the 6^th 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 Si_xGe_1-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

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. Neugebauer, T. Hickel, Density functional theory in materials science WIREs Computational Molecular Science 3 438-448 (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

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

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

I. Steinbach, Phase-field model for microstructure evolution at the mesoscopic scale Annual Review of Materials Research 43 89-107 (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

S. Sampath, R. Janisch, Ab initio prediction of the critical thickness of a precipitate Journal of Physics: Condensed Matter 25 355005 (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

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

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

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 3^rd International Conference of Engineering Against Failure (2013) abstract

I. Steinbach, Why solidification? Why phase-field? JOM - The Journal of The Minerals, Metals & Materials Society (TMS) 65 1096-1102 (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

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

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

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

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

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

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

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

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

A. Köster, Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels PhD Thesis Ruhr-University Bochum abstract

J. Drain, Development of magnetic bond-order potentials for Mn and Fe-Mn PhD Thesis University of Oxford abstract

G. Díaz Leines, Path-metadynamics: A computational study of conformational transitions in proteins. PhD Thesis University of Amsterdam 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

J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract

R. Darvishi Kamachali, Grain boundary motion in polycrystalline materials PhD Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation, STKS 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

F. Farahpour, A. Maleknejad, F. Varnik, et al. Chain deformation in translocation phenomena Soft Matter 9 2750-2759 (2013) abstract

S. Mandal, M. Gross, D. Raabe, et al. Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations 4^th 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

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

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

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

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

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

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

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

N. Hatcher, G. Madsen, R. Drautz, DFT-based tight-binding modeling of iron-carbon Physical Review B 86 155115 (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

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

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

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 continuum model for body centered cubic iron Actra Materialia 60 3894-3901 (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

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

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

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

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

I. Steinbach, L. Zhang, M. Plapp, Phase-field model with finite interface dissipation Acta Materialia 60 2689-2701 (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

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

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

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

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

V. Arima, M. Iurlo, L. Zoli, et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes Nanoscale 4 813-823 (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

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

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

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

B. Schmaling, Determination of plastic material properties on different length scales by indentation techniques and inverse analyses PhD Thesis Ruhr University of Bochum 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

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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

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R. Schultz, Mesoscale-modelling of pine tree nanowires Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy 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

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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

I. Steinbach, M. Plapp, Pearlite revisited Continuum Mechanics and Thermodynamics 1 0935-1175 (2011) abstract

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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

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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

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