The diffusion of O in these materials was simulated by using molecular dynamics techniques. The results furnished quantitative and qualitative information, concerning O diffusion coefficients, over a broad range of temperatures. The pair distribution function indicated that there was significant disorder on the mobile O sub-lattice; especially at high temperatures. The simulations were used to construct Arrhenius plots for O diffusion in the doped perovskites. These revealed a good agreement between calculated and experimentally measured activation energies. Useful information on the atomistic mechanisms of O migration was deduced from an analysis of the ion trajectories.

M.S.Islam, M.Cherry, C.R.A.Catlow: Journal of Solid State Chemistry, 1996, 124[2], 230-7