Shell-model molecular dynamics simulations were used to study the solid oxide at temperatures ranging from 2500 to 3100K, where the material was a superionic conductor. The simulations were based upon the interaction models of Jackson et alia, and were used to calculate the temperature-dependent O diffusion coefficient, the spatial distribution of O, and the dynamic structure factors. A liquid-like diffusion coefficient, and a rapidly increasing O disorder, were found in this temperature range. A detailed comparison with experimental diffusion data, and with neutron diffraction and quasi-elastic measurements, showed that the simulations reproduced the behavior of the real material with semi-quantitative accuracy.

P.J.D.Lindan, M.J.Gillan: Philosophical Magazine B, 1994, 69[3], 535-48