Structural and dynamical properties of liquid alkaline-earth metals near the melting point

Abstract

Molecular dynamics simulations are used to study the static structure, the thermodynamics, and the dynamic correlations in liquid alkaline-earth metals from beryllium to barium near the melting point. The properties like structure factor, binding energy, specific heat at constant volume, velocity autocorrelation function, its spectral density, and self-diffusion coefficient are calculated with a pair potential obtained from a pseudopotential originally developed for the solid state. Good agreement with the experiment is observed for the stucture factor and the binding energy, and the computed velocity autocorrelation functions compare favorably with the results obtained by other theoretical calculations, showing the transferability of the pseudopotential used from solid to liquid environment in the case of alkaline-earth metals.