Periodic ab initio determination of interatomic potentials for alumina

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, , Citation J D Gale et al 1992 Modelling Simul. Mater. Sci. Eng. 1 73 DOI 10.1088/0965-0393/1/1/007

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1 Davy Faraday Res. Lab., R. Inst. of Great Britain, London, UK

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0965-0393/1/1/73

Abstract

Periodic ab initio Hartree-Fock calculations are used to obtain two-body potential parameters for alpha -Al2O3. The approach, which is generally applicable to crystalline solids, yields potential models that are superior to empirical parameterizations.

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10.1088/0965-0393/1/1/007