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Journal Article

Fast anharmonic free energy method with an application to vacancies in ZrC


Grabowski,  Blazej
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Mellan, T. A., Duff, A. I., Grabowski, B., & Finnis, M. W. (2019). Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B, 100(2): 024303. doi:10.1103/PhysRevB.100.024303.

Cite as: https://hdl.handle.net/21.11116/0000-0009-735D-E
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 accuracy and computational efficiency, showing a ×10 speedup on comparable free energy approaches at the level of density functional theory, with average errors less than 1 meV/atom. As a demonstration we make predictions on the thermodynamics of substoichiometric ZrCx, including vacancy concentration and heat capacity. © 2019 American Physical Society.