Ab initio calculated dynamic structural factors and optical properties of beryllium along the Hugoniot

Abstract

Beryllium is an ablator material used in inertial-confinement fusion and hypervelocity impact studies. The thermoelastic properties, structural factors, and optical properties of beryllium are important in these studies. In this paper, the static structural factors, ion–ion dynamic structural factors, adiabatic velocity, and optical properties of beryllium along the Hugoniot were calculated by ab initio simulations. The static structural factors show that beryllium atoms were randomly distributed. The dynamic structural factors extracted the dispersion relation for collective excitation via the scattering function. By collecting the peak position of the dynamic structural factors, the dispersion relation and adiabatic sound velocity were derived by definition. Using the calculated equation of state, the thermoelastic properties and adiabatic sound velocity have been derived. The two calculated methods for adiabatic sound velocity were verified to be equivalent.