Atomistic simulation of cation ordering and radiation damage in Sr1-3x/2LaxTiO3 defect perovskites

Abstract

Sr-1.3x/2LaxTiO3 perovskites are known to contain charge-compensating cation vacancies, which display one-dimensional ordering at high La concentrations. Recently, the radiation resistance of these perovskites has been measured, revealing an anomalously high radiation resistance at around x = 0.2. We use atomistic computer simulation techniques to study short-range cation and vacancy ordering as a function of La concentration and thermal history. Long-range electrostatic effects dominate the interactions, and ordering in one- and two-dimensions is observed. We also give preliminary results on the effects of La concentration and ordering on radiation resistance, including both primary damage creation and defect annealing. © 2005 Australian Institute of Physics