The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

Abstract

The results of the structural properties of molten copper chloride are reported from high-energy Xray diffraction measurements, reverse Monte Carlo modeling method and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å -1 related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.2

On the Use of the Angell–Walden Equation To Determine the “Ionicity” of Molten Salts and Ionic Liquids

“…It is interesting that the CuCl melt is also wrongly predicted to be superionic; the Nernst–Einstein deviation parameter is similar to that of the alkali and alkaline earth metal halides (Table ), though it is known to have a superionic high-temperature phase in the solid state. There is said to be some intermediate range ordering in this case with the cations being more mobile, occupying voids in a lattice of anions, , and the salt is regarded as fully ionic.…”