Calculations and computer simulations were made of the static structure and ionic transport properties near to the melting point. The calculations were based upon the hypernetted-chain theory of liquids, and molecular dynamics techniques were used for the simulations. The potentials used had the same functional form as that of the semi-empirical potential proposed, by Vashishta and Rahman, for α-AgI. The total structure factors which were obtained were found to be in fairly good qualitative agreement with available neutron scattering data. The local structures of the melt exhibited a behaviour that was between those of noble-metal halides and alkali halides. The mean-square displacements, velocity auto-correlation functions and correlation functions also supported this intermediate behaviour and implied the existence of a complicated diffusion mechanism in which mass and size effects competed. The results for specific ionic conductivities were in good agreement with experiment when it was assumed that the ions had an integer charge of magnitude of unity, rather than the magnitude of the effective charges as used in the potentials.

Integral Equation Calculations and Computer Simulations of the Static Structure and Ionic Transport in Molten Thallium Halides. Ç.Tasseven, O.Alcaraz, J.Trullàs, M.Silbert, A.Giró: Journal of Physics - Condensed Matter, 1997, 9[50], 11061-75