147 citations · 798 across the 19 of their papers we have counts for
3 papers · 1 filter
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…
Basal Slip in Laves Phases: the Synchroshear Dislocation
Julien Guénolé, Fatim-Zahra Mouhib, Liam Huber +2
Two different mechanisms have been reported in previous ab initio studies to describe basal slip in complex intermetallic Laves phases: synchroshear and undulating slip. To date, n…
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…