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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry