Equation of state modeling with pseudoatom molecular dynamics.

Abstract

Using a modified version of the pseudoatom molecular-dynamics approach, the silicon and oxygen equations of state were generated and then employed to construct the equation of state of silicon dioxide. The results are supported by the close agreement with ab initio simulations of the silicon pressure and experimental shock Hugoniot of silicon dioxide. Ion thermal contributions to thermodynamic functions provided by the PAMD simulations are compared to their counterparts obtained with the one-component plasma and charged-hard-sphere approximations.