An ab initio kinetic Monte Carlo model was applied to ionic conductivity in single-crystal yttria-stabilized zirconia. Ionic interactions were taken into account by combining density functional theory calculations and the cluster expansion method and were found to be essential in reproducing the effective activation energy observed in experiments. The model predicted that the effective energy barrier could be reduced by 0.15 to 0.25eV by arranging the dopant ions into a super-lattice.

Enhancing Ionic Conductivity of Bulk Single-Crystal Yttria-Stabilized Zirconia by Tailoring Dopant Distribution. E.Lee, F.B.Prinz, W.Cai: Physical Review B, 2011, 83[5], 052301