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

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

2007-03-13

arxiv.org/abs/cond-mat/0703333v1

Physics

Condensed Matter

Materials Science

9 figures

Scientific paper

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.

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