Pair potentials for alumina from ab initio results on the Al2O3 molecule

Abstract

We use results from an ab initio investigation by Chang et al., on energetically low-lying stationary points of the Al2O3 molecule to determine interionic potentials for the Al-O, O-O and Al-Al pairs. Our results are discussed in the perspective of previous studies of the condensed phases of alumina, with special regard to the structure of its molten state.