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