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