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arXiv · 1409.6950

Routine calculation of ab initio melting curves: application to aluminum

Grégory Robert·Philippe Legrand·Philippe Arnault·Nicolas Desbiens·Jean Clérouin
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Abstract

We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved version given by [Desjarlais, Phys. Rev. E, 88, 062145 (2013)]. In this model, the velocity autocorrelation function is utilized to calculate the contribution of the nuclei motion to the entropy of the solid and liquid phases. It is then possible to find the thermodynamic conditions of equal Gibbs free energy between these phases, defining the melting curve. The first benchmark on the face-centered cubic melting curve of aluminum from 0 to 300 GPa demonstrates how to obtain an accuracy of 5-10%, comparable to the most sophisticated methods, for a much lower computational cost.

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Grégory Robert, Philippe Legrand, Philippe Arnault, Nicolas Desbiens, Jean Clérouin. 2014-09-24. Routine calculation of ab initio melting curves: application to aluminum. https://doi.org/10.1103/physreve.91.033310

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