Monte-Carlo Simulations of the Structure of Molten CsCI Using Screened Coulomb Potentials

Abstract

Monte-Carlo simulations of the structure of molten CsCl have been performed using a screened Coulomb potential. The partial radial distribution functions are found to be largely insensitive to even a high degree of screening, though the small variations are consistent with the proposal that screening may account for some of the differences between experiment and simulation. Some evidence is found that the method of treatment of long range image charge interactions, e.g. Ewald sum or cut-offsphere, and the shape of the simulation cell may be equally important.

Key Words:

• Monte-Carlo simulations
• molten CsCl
• screened Coulomb potential.