Quantum molecular dynamics study of warm dense iron.

ABSTRACT

The equation of state, the self-diffusion coefficient and viscosity of fluid iron in the warm dense regime at densities from 12.5 to 25.0 g/cm(3), and temperatures from 0.5 to 15.0 eV have been calculated via quantum molecular dynamics simulations. The principal Hugoniot is in good agreement with nuclear explosive experiments up to ∼ 50 Mbar but predicts lower pressures compared with high intensity laser results. The self-diffusion coefficient and viscosity have been simulated and have been compared with the one-component plasma model. The Stokes-Einstein relationship, defined by connections between the viscosity and the self-diffusion coefficient, has been determined and has been found to be fairly well described by classical predictions.