Ab-initio Kinetic Monte Carlo Model of Ionic Conduction in Bulk Yttria-stabilized Zirconia

We present a kinetic Monte Carlo (kMC) model to simulate the ionic conduction in bulk single crystal Yttria-stabilized Zirconia. An interacting energy barrier model is 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 is predicted by kMC simulations. The optimal doping concentration and the effective energy barrier are predicted to be consistent with the experimental observations. We also compute the electrical impedance at different dopant distributions, which helps us to identify the mechanisms of the ionic conductivity enhancement by rearranging dopants and predict the optimal dopant distribution. PACS numbers: 82.20.Wt, 66.30.-h, 82.47.Ed, 82.45.Gj Modelling and Simulation in Materials Science and Engineering, in press (2012)