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Title: Atomistic force field for alumina fit to density functional theory

We present a force field for bulk alumina (Al{sub 2}O{sub 3}), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.
Authors:
 [1] ;  [2] ; ;  [1] ;  [2] ;  [2]
  1. Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)
  2. (United Kingdom)
Publication Date:
OSTI Identifier:
22251359
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 20; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; ALUMINIUM OXIDES; DENSITY FUNCTIONAL METHOD; FORMATION HEAT; POINT DEFECTS; SPECTRA; STRESSES; THERMAL EXPANSION