Monte Carlo simulation of the complete set of molten alkali halides

Abstract

The results of Monte Carlo simulations of the complete family of molten alkali halides with a consistent set of inter-ionic potentials are reported. It is found that the structures of the melts with a common cation are isomorphous, the density scaling approximately with the sum of the ionic radii. Within groups with a common anion the local coordination varies from tetrahedral for Li⁺ salts to octahedral for Cs⁺ salts. General agreement is found with the available experimental results and with the results of other simulations using different potentials.