2021/07/19 by Sarath Menon, Yury Lysogorskiy, Jutta Rogal +1 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevmaterials.5.103801
arxiv created 2021/07/19 · arxiv updated 2021/10/13
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating the free energy of solid and liquid phases at a given temperature and reversible scaling for computing free energies over a wide range of temperatures, including the direct integration of P-T coexistence lines. By changing the chemistry and the interatomic potential, alchemical and upscaling free energy calculations are possible. Several examples illustrate the accuracy and efficiency of our implementation.