Ab initio calculated dynamic structure factor and optical properties of beryllium along the Hugoniot

Abstract

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