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

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