Publications
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
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
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
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
M. Gross, F. Varnik, Critical dynamics of an isothermal compressible nonideal fluid Physical Review E 86 061119 (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
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
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
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
M. Gross, F. Varnik, Spreading dynamics of nanodrops: A lattice Boltzmann study International Journal of Modern Physics C 25 7 (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
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
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
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 crystal plasticity model for body-centered cubic iron Acta Materialia 60 3894–3901 (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
M. Gross, F. Varnik, Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method Physical Review E 85 056707 (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
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
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
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
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
S. Mandal, M. Gross, D. Raabe, et al. Heterogeneous shear in hard sphere glasses Physical Review Letters 108 098301 (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
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
J. Zhang, W. Yujie, S. Tao, et al. Twin boundary spacing-dependent friction in nanotwinned copper Physical Review B 85 5 (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
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
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
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. 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, Y. Wei, T. Sun, A. Hartmaier, et al., Twin boundary spacing-dependent friction in nanotwinned copper Physical Review B 85 054109 (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
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
B. Schmaling, Determination of plastic material properties on different length scales by indentation techniques and inverse analyses PhD Thesis Ruhr University of Bochum 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
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
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
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
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
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
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
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
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
D. Korbmacher, Dual scale modeling of hydrogen embrittlement Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy abstract
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