Ab initio study of yttria-stabilized cubic zirconia surfaces -: art. no. 075417

First-principles calculations on the main surfaces of yttria-stabilized cubic zirconia of composition (Y2O3)(0.14)(ZrO2)(0.86) are presented. While the geometry and surface energy of the neutral (111) and (110) surfaces are comparable with previous results obtained from constrained minimization of the surfaces of pure c-ZrO2, we have found that on the (100) face the presence of yttrium is crucial to reconcile ab initio results with medium-energy ion scattering data. In fact, our simulations suggest that the (1x1) reconstruction of the (100) surface inferred experimentally is stable only in the presence of yttrium segregation at the surface.