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

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 electronic thermal excitation 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 for 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.