The diffusion of oxide ions in yttria-stabilized zirconia at high temperatures was investigated by means of molecular dynamics simulations. The variation in the diffusion coefficient was determined over wide ranges of composition and temperature. The activation energy for oxide ion diffusion was found to increase with increasing yttria content. The magnitude of the activation energy was consistent with experimental results for carefully prepared single-phase specimens. Temperature- and composition-induced changes in the diffusion coefficient were explained in terms of activation energies and numbers of O vacancies.

Simulated Diffusion of Oxide Ions in Y2O3-ZrO2 at High Temperatures. N.Sawaguchi, H.Ogawa: Solid State Ionics, 2000, 128[1-4], 183-9