Mean-field potential calculations of high-pressure equation of state for BeO |
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Authors: | Zhang Qi-Li Zhang Ping Song Hai-Feng and Liu Hai-Feng |
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Institution: | Institute of Applied Physics and Computational Mathematics,
Beijing
100088, China |
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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 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. |
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Keywords: | Hugoniot mean-field-potential first-principles |
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