Advanced Study Group Ab Initio Based Modelling (ABM)
See also for this department: Members Publications
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
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
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
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
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
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
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
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
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
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