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Mean-field potential calculations of high-pressure equation of state for BeO
Authors:Zhang Qi-Li  Zhang Ping  Song Hai-Feng and Liu Hai-Feng
Institution:Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
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, has been carried out 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 is in good agreement with the experimental data.
Keywords:Hugoniot  mean-field-potential  first-principles
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