Monte-Carlo computations for some simple models accounting for ionic polarization in potassium chloride

Abstract

Some simple but crude models accounting for ionic polarization in alkali halides have been examined by means of Monte-Carlo constant-pressure computations; for comparisons to be made in a way as unambiguous as possible, the models have been applied to simulate solid and molten potassium chloride, with the same two-body potential and at the same temperatures and pressure as in a previous paper. One of those models was found to lead to a considerably improved agreement with experimental data. The polarization contribution was found to be around 1% of the total energy.