Oxygen-ion diffusion in La1-xSrxMnO3 and La1-xSrxCoO3 was investigated using molecular dynamics. The results provided both quantitative and qualitative information on the oxygen diffusion coefficients over a broad temperature range, and on the structure of the crystal lattice. The pair distribution functions indicated significant disorder on the mobile oxygen sub-lattice, especially at high temperatures. The simulations were used to construct Arrhenius plots for oxygen diffusion in the doped perovskites, from which good agreement was found between the calculated and experimental activation energies. In addition, useful information on the atomistic mechanisms of oxygen migration was obtained from the analysis of ion trajectories.

Oxygen Diffusion in LaMnO3 and LaCoO3 Perovskite-Type Oxides: a Molecular Dynamics Study. Islam, M.S., Cherry, M., Catlow, C.R.A.: Journal of Solid State Chemistry, 1996, 124[2], 230-7