Application of the Wolf damped Coulomb method to simulations of SiC

Research output: Contribution to journalArticle

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

Fingerprint

wolves
Elastic constants
Coulomb interactions
Diffraction patterns
Lattice constants
Distribution functions
Molecular dynamics
X rays
Defects
Computer simulation
radial distribution
x ray diffraction
diffraction patterns
elastic properties
simulation
distribution functions
interactions
electrostatics
molecular dynamics
defects

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Application of the Wolf damped Coulomb method to simulations of SiC. / Ma, Y.; Garofalini, Steve.

In: Journal of Chemical Physics, Vol. 122, No. 9, 094508, 2005.

Research output: Contribution to journalArticle

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