Application of the Wolf damped Coulomb method to simulations of SiC

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17 Citations (Scopus)

Abstract

A multibody interatomic potential is developed for bulk SiC using a modification of the Wolf et al. summation technique [D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)] for the electrostatic interaction. The technique is modified to account for the short-range nonpoint charge effect. The nonelectrostatic interaction is modeled by a simple Morse-stretch term. This potential is then applied to β-SiC to calculate various bulk properties using molecular dynamics simulations. The simulated x-ray diffraction pattern, radial distribution functions, lattice constant, elastic constants, and defect energy agree well with experimental data.

Original languageEnglish
Article number094508
JournalJournal of Chemical Physics
Volume122
Issue number9
DOIs
Publication statusPublished - 2005

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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