Development of a new dipole model: interatomic potential for yttria-stabilized zirconia for bulk and surface

We developed a new interatomic potential for yttria-stabilized zirconia (YSZ) based on the dipole model initially proposed by Tangney and Scandolo. It is demonstrated that the potential can successfully reproduce not only basic bulk properties, including interaction between point defects, but also energies and structures of clean (1 1 0) and (1 1 1) surfaces. We confirmed that the highly perturbed structure of (1 1 0) surface doped by yttria is in a good agreement with results of DFT calculations. Yttrium segregation at (1 1 1) surface was predicted and discussed by comparison with results of DFT simulations.