A computer simulation study of transport coefficients in alkali halides

Publisher Website
Google Scholar
Abstract
The authors report the first application of molecular dynamics simulation to the calculation of the thermal conductivity of ionic solids. Results are presented for the thermal conductivity of solid NaCl and KCl at a range of temperatures between room temperature and the melting point, and also for a number of transport coefficients in the liquid state. The calculations are based on simulations in full thermal equilibrium, and make use of the Green-Kubo relations. The simulations reproduce the experimental measurements with satisfactory accuracy (generally to within 10%), except for the solids near the melting point.