1. Atomistic force field for alumina fit to density functional theory
- Author
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Joanne Sarsam, Paul Tangney, and Michael W. Finnis
- Subjects
Materials science ,General Physics and Astronomy ,02 engineering and technology ,Crystal structure ,021001 nanoscience & nanotechnology ,01 natural sciences ,7. Clean energy ,Molecular physics ,Crystallographic defect ,Thermal expansion ,Force field (chemistry) ,Spectral line ,Phonon spectra ,Computational chemistry ,0103 physical sciences ,Density functional theory ,Physical and Theoretical Chemistry ,010306 general physics ,0210 nano-technology - 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.
- Published
- 2013