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

Qili Zhang·Ping Zhang·Haifeng Song·Haifeng Liu
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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 Grüneisen 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.

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Qili Zhang, Ping Zhang, Haifeng Song, Haifeng Liu. 2007-03-13. Mean-field potential calculations of high-pressure equation of state for shock-compressed BeO. https://arxiv.org/abs/cond-mat/0703333

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