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.
Categories: cond-mat.mtrl-sci cond-mat.mes-hall