127 citations · 205 across the 5 of their papers we have counts for
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cond-mat.mtrl-sci2019★ 13 cited
A fast anharmonic free energy method with an application to vacancies in ZrC
Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski +1
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between…
cond-mat.mtrl-sci2019★ 127 cited
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…