Environment-dependent interatomic potential for bulk silicon

Martin Z. Bazant, Efthimios Kaxiras, and J. F. Justo
Phys. Rev. B 56, 8542 – Published 1 October 1997
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Abstract

We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through an effective coordination number. This formulation is able to capture successfully (i) the energetics and elastic properties of the ground-state diamond lattice, (ii) the covalent rehybridization of undercoordinated atoms, and (iii) a smooth transition to metallic bonding for overcoordinated atoms. Because the essential features of chemical bonding in the bulk are built into the functional form, this model promises to be useful for describing interatomic forces in silicon bulk phases and defects. Although this functional form is remarkably realistic by the usual standards, it contains a small number of fitting parameters and requires computational effort comparable to the most efficient existing models. In a companion paper, a complete parametrization of the model is given, and excellent performance for condensed phases and bulk defects is demonstrated.

  • Received 17 April 1997

DOI:https://doi.org/10.1103/PhysRevB.56.8542

©1997 American Physical Society

Authors & Affiliations

Martin Z. Bazant and Efthimios Kaxiras

  • Department of Physics, Harvard University, Cambridge, Massachusetts 02138

J. F. Justo

  • Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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Vol. 56, Iss. 14 — 1 October 1997

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