The results of kinetic Monte Carlo computer simulations of oxygen and cation diffusion in YSZ were described. Using diffusive energy barriers derived from ab initio calculations and from the literature, results were presented on the temperature dependence of oxygen and cation diffusivity, and on the dependence of the diffusivities upon yttria concentration and oxygen sub-lattice vacancy concentration. Also presented were the results of the effect on diffusivity of oxygen vacancies in the vicinity of the barrier cations that determined the oxygen diffusion energy barriers.

Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia. B.Good: Ceramic Engineering and Science Proceedings, 2011, 32[10], 193-206. See also: Ceramic Engineering and Science Proceedings, 2010, 31[10], 127-37