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Computation theory; Computational efficiency; Density functional theory; Specific heat, Anharmonic; Average errors; Energy approach; Energy method; Temperature dependent; Vacancy concentration; Volumetric strain, Free energy
Abstract:
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.
