Computer simulation techniques were applied to perovskite materials in order to clarify the mechanisms and energetics of O ion migration. A common set of interatomic potentials was derived which correctly reproduced the cubic structures. The results supported suggestions that diffusion was mediated by O ion vacancies. An analysis of the potential energy surface demonstrated that vacancy migration took place along the anion octahedron edge, via a curved path rather than a straight one. The calculated migration energies ranged from 0.5 to 0.9eV, and were in accord with available experimental data.

Oxygen Ion Migration in Perovskite-Type Oxides. M.Cherry, M.S.Islam, C.R.A.Catlow: Journal of Solid State Chemistry, 1995, 118[1], 125-32