Computer simulation of alkaline earth halides

Abstract

The method of molecular dynamics has been used to investigate the static and dynamic properties of liquid strontium chloride. The behaviour of the partial static structure factors indicates that the cations have a more ordered arrangement in the liquid than the anions. The static charge structure factor S _QQ(k) displays a very high and sharp first peak, while the total structure factor S _NN(k) shows little structure. The normalized velocity autocorrelation function Z _±(t) shows oscillating behaviour similar to that found in the alkali halides. The computed values of the coefficients of selfdiffusion are lower than the experimental values. Finally it is shown that certain groups of ions, notably SrCl⁺ and SrCl₂, remain together for a long time, indicating that association effects are important in the melt.