The oxygen self-diffusion in partially reduced CeO2 was investigated by large-scale molecular dynamics simulation between 800 and 2200K. Simulation boxes with ~4100 and ~33000 ions were investigated for randomly distributed oxygen vacancies and Ce3+ ions. The calculated self-diffusion coefficients varied between 10-8 and 10-6cm2/s over the temperature range studied. The activation energy and D0 values were also reported. The oxygen diffusion mechanism was also analyzed and only a <100> vacancy mechanism was observed.

Molecular Dynamics Study of Oxygen Self-Diffusion in Reduced CeO2. Gotte, A., Spångberg, D., Hermansson, K., Baudin, M.: Solid State Ionics, 2007, 178[25-26], 1421-7