Potentials and correlation functions for the copper halide and silver iodide melts. II. Time correlation functions and ionic transport properties

Abstract

For pt.I see ibid., vol.2, p.6631 (1990). The time correlation functions and transport properties of molten AgI and copper halides have been calculated in molecular dynamics simulations based on the model potentials originally devised by Parrinello et al. (1983) to study fast ion conduction in AgI and CuI. The results for the self-diffusion coefficients and specific ion conductivities strongly suggest that the 'superionic' behaviour characterising these systems before they melt still persists in the liquid state near the melting point. The results for the velocity autocorrelation functions show that it is always the anions, i.e. the larger ions, which exhibit strong back-scattering motion.