Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC
Journal Article
·
· Physical Review. B, Condensed Matter
OSTI ID:15001931
- BATTELLE (PACIFIC NW LAB)
Density functional theory (DFT) is used to study the formation and properties of native defects in 3C-SiC. The extensive calculations have been carried out to determine the formation of point defects and the stability of self interstitials. Although there is a good agreement in the formation of vacancies and antisite defects between the present study and previous calculations, a large disparity appears in the formation of self interstitials. It is found that the most stable configuration of interstitials is the C-C dumbbell along the <100> direction at a C site, with a formation energy of 3.16 eV. The present DFT results are also compared with those calculated by molecular dynamics (MD) simulations using the Tersoff potentials, with parameters obtained from the literature. The formation energy of vacancies and antisite defects obtained by MD calculations are in good agreement with those obtained by DFT calculations. However, the MD calculations yield different results for interstitials energies and structures that depend on the cut-off distances used in the Tersoff potentials. The results provide guidelines for evaluating the quality and fit of empirical potentials for large-scale simulations of irradiation damage and defect migration processes in SiC.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15001931
- Report Number(s):
- PNNL-SA-34693; KC0201020
- Journal Information:
- Physical Review. B, Condensed Matter, Journal Name: Physical Review. B, Condensed Matter Journal Issue: 24 Vol. 64
- Country of Publication:
- United States
- Language:
- English
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