Pair potentials for alumina from <i>ab initio</i> results on the Al<sub>2</sub>O<sub>3</sub> molecule


Akdeniz Z., Cicek Z., Tosi M.

PHYSICS AND CHEMISTRY OF LIQUIDS, no.5, pp.543-550, 2001 (SCI-Expanded) identifier identifier

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.