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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  Liu Hai-Feng
Affiliation:Institute of Applied Physics and Computational Mathematics,Beijing 100088, China
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.
Keywords:Hugoniot  mean-field-potential  first-principles
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