Ion core effect on transport characteristics in warm dense matter (2209.11956v1)

Abstract: An effective potential approach in combination with the molecular dynamics (MD) method was used to study the effect of the ionic core on the transport properties of ions in the warm dense matter regime. As an example, we considered shocked silicon. The results of MD simulations within microcanonical ensemble were analyzed by computing the mean squared displacement (MSD) and the velocity autocorrelation function (VAF) of particles. The MSD and VAF are used to compute the diffusion coefficient of ions. The results are compared with the data computed neglecting the ion core effect. It is found that the ion core effect leads to a significant decrease of the diffusion coefficient. Additionally, we computed the viscosity coefficient of ions using the Green-Kubo relation connecting viscosity and the stress autocorrelation function. It is revealed that the ion core effect can cause increase or reduction of the viscosity coefficient depending on the strength of inter-ionic coupling.