Potentials and correlation functions for the copper halide and silver iodide melts. I. Static correlations

Abstract

The authors have used the suitable parametrised potentials of Parrinello et al. (1983) to evaluate the pair distribution functions g_ij(r) of molten AgI and copper halides using the hypernetted-chain (HNC) approximation and molecular dynamics (MD) simulations. The HNC calculation compares very well with the MD results. Moreover the above results reproduce reasonably well the main trends of the available experimental structure of molten CuCl and AgI. However, both the HNC and the MD simulations also exhibit important quantitative differences vis a vis the available experimental neutron and X-ray scattering results which are attributed to shortcomings of the model pair potentials used in this work.