PERIODIC AB-INITIO DETERMINATION OF INTERATOMIC POTENTIALS FOR ALUMINA

Authors
GALE JD CATLOW CRA MACKRODT WC
Citation
Jd. Gale et al., PERIODIC AB-INITIO DETERMINATION OF INTERATOMIC POTENTIALS FOR ALUMINA, Modelling and simulation in materials science and engineering, 1(1), 1992, pp. 73-81
Citations number
29
Categorie Soggetti
Material Science","Physics, Applied
Journal title
Modelling and simulation in materials science and engineering → ACNP
ISSN journal
09650393
Volume
1
Issue
1
Year of publication
1992
Pages
73 - 81
Database
ISI
SICI code
0965-0393(1992)1:1<73:PADOIP>2.0.ZU;2-7
Abstract
Periodic ab initio Hartree-Fock calculations are used to obtain two-bo dy potential parameters for alpha-Al2O3. The approach, which is genera lly applicable to crystalline solids, yields potential models that are superior to empirical parametrizations.