Enhancing ionic conductivity of bulk single-crystal yttria-stabilized zirconia by tailoring dopant distribution

We present an ab initio–based kinetic Monte Carlo model for ionic conductivity in single-crystal yttriastabilized zirconia. Ionic interactions are taken into account by combining density functional theory calculations and the cluster expansion method and are found to be essential in reproducing the effective activation energy observed in experiments. The model predicts that the effective energy barrier can be reduced by 0.15–0.25 eV by arranging the dopant ions into a superlattice.