Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure

TL;DR

This paper uses ab initio quasi-harmonic calculations to accurately predict the thermoelastic properties of molybdenum at high temperatures and pressures, aligning well with experimental data.

Contribution

It introduces a comprehensive ab initio approach including vibrational and electronic effects for molybdenum's thermoelasticity under extreme conditions.

Findings

Quasi-harmonic approximation improves data interpretation.

Predicted sound velocities vary with pressure and temperature.

Results agree with existing experimental data.

Abstract

We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and the electronic thermal excitations contributions to the free energy. The quasi-harmonic temperature dependent elastic constants are calculated and compared with existing experiments and with the quasi-static approximation. We find that the quasi-harmonic approximation allows a much better interpretation of the experimental data confirming the trend found previously in other metals. Using the Voigt-Reuss-Hill average we predict the compressional and shear sound velocities of polycrystalline molybdenum as a function of pressure for several temperatures which might be accessible in experiments.