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.

Key Words:

• Molten salts
• Molecular structures