A kinetic Monte Carlo model was used to simulate ionic conduction in bulk single crystal yttria-stabilized zirconia. An interacting energy barrier model was developed to take into account the interactions between ions by combining density functional theory calculations and the cluster expansion method. The electrical impedance as a function of doping concentration was predicted by kinetic Monte Carlo simulations. The optimal doping concentration and the effective energy barrier were predicted to be consistent with the experimental observations. The electrical impedance at different dopant distributions was also computed, and this helped to identify the mechanisms of ionic conductivity enhancement by rearranging dopants and to predict the optimum dopant distribution.

Ab initio Kinetic Monte Carlo Model of Ionic Conduction in Bulk Yttria-Stabilized Zirconium. E.Lee, F.B.Prinz, W.Cai: Modelling and Simulation in Materials Science and Engineering, 2012, 20[6], 065006