title: Atomistic force field for alumina fit to density functional theory.
abstract: We present a force field for bulk alumina (Al2O3), 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.affiliation: Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom.
authors.forename: Joanne
authors.initials: J
authors.lastname: Sarsam
authors.forename: Michael W
authors.initials: MW
authors.lastname: Finnis
authors.forename: Paul
authors.initials: P
authors.lastname: Tangney