Computer simulation of alkaline earth halides

Abstract

Monte Carlo calculations have been carried out for model systems consisting of 324 ions (108 cations and 216 anions). The aims were: (a) to study the thermodynamic and structural properties of liquid and solid alkaline earth halides; (b) to test the rigid ion model. Although the general agreement between experimental and predicted properties is less satisfactory than in the case of the alkali halides, the model predicts a number of thermodynamic quantities reasonably well. Also the radial distribution functions show qualitatively the same features as the experimentally measured distribution functions. There are quantitative differences however, similar to those found in alkali halides.