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 Liu Hai-Feng |
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Affiliation: | Institute of Applied Physics and Computational Mathematics,Beijing 100088, China |
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Abstract: | A systematic study of the Hugoniot equation of state, phasetransition, and the other thermodynamic properties including theHugoniot temperature, the electronic and ionic heat capacities, andthe Gr"{u}neisen parameter for shock-compressed BeO, has beencarried out by calculating the total free energy. The method ofcalculations combines first-principles treatment for 0,K andfinite-T electronic contribution and the mean-field-potentialapproach for the vibrational contribution of the lattice ion to thetotal energy. Our calculated Hugoniot is in good agreement with theexperimental data. |
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Keywords: | Hugoniot mean-field-potential first-principles |
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