An efficient method for calculating thermoelastic properties

TL;DR

This paper introduces a simplified, computationally efficient method for calculating thermoelastic properties using first-principles quasi-harmonic calculations, significantly reducing computational resources while maintaining accuracy.

Contribution

A new approach requiring only static elastic constants and phonon density of states for unstrained configurations, decreasing computational time by over tenfold.

Findings

Results for MgO and forsterite agree well with previous data.

Method reduces computational effort substantially.

Accurate predictions of thermoelastic properties achieved.

Abstract

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still challenging for experiments. It also enables calculations of thermoelastic properties by obtaining the second-order derivatives of the free energies with respect to strain. However, these are exceedingly demanding computations requiring thousands of large jobs running on 101 processors each. Here we introduce a simpler approach that requires only calculations of static elastic constants and phonon density of states for unstrained configurations. This approach decreases the computational time by more than one order of magnitude. We show results on MgO and forsterite that are in very good agreement with previous first-principles results and experimental data.