Mean-field potential calculations of high-pressure equation of state for shock-compressed BeO

TL;DR

This paper presents a comprehensive first-principles and mean-field-potential study of the high-pressure equation of state and thermodynamic properties of shock-compressed BeO, aligning well with experimental results.

Contribution

It introduces a combined first-principles and mean-field-potential method to accurately calculate the thermodynamic properties of BeO under shock compression.

Findings

Calculated Hugoniot agrees with experimental data

Determined phase transition and thermodynamic properties

Analyzed electronic and ionic heat capacities

Abstract

A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gr\"{u}neisen parameter for shock-compressed BeO, is presented by calculating the total free energy. The method of calculations combines first-principles treatment for 0-K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot shows good agreement with the experimental data.