Diffusion of oxide ions in yttria-stabilized zirconia at high temperatures was investigated by means of molecular dynamics simulation. Variation of the diffusion coefficient was examined over wide ranges of composition and temperature. The activation energy for oxide ion diffusion was found to increase with increasing yttria content. The value of the activation energy was consistent with experimental results for carefully prepared single-phase specimens. The temperature and compositional variations of the diffusion coefficient were explained in terms of the activation energy and the numbers of oxygen vacancies.

Simulated Diffusion of Oxide Ions in YO1.5-ZrO2 at High Temperature. Sawaguchi, N., Ogawa H.: Solid State Ionics, 2000, 128[1-4], 183-9