Developing pair potentials for simulating radiation damage in complex oxides

Atomistic simulation of radiation damage in oxides is a relatively new field compared to similar work in metals and semiconductors, and presents new challenges. We describe the development of a simplified empirical model for the (Sr1−3x/2 Lax)TiO3 perovskite system, which contains partially-ordered cation vacancies and has interesting radiation resistance properties. Pair potential parameters are fitted to a range of experimental and new ab initio data, and the resulting model accurately reproduces important properties of the system, including local cation ordering effects.