First-principles study of point-defect production in Si and SiC
The authors have calculated the displacement-threshold energy E(d) for point-defect production in Si and SiC using empirical potentials, tight-binding, and first-principles methods. They show that -- depending on the knock-on direction -- 64-atom simulation cells can be sufficient to allow a nearly finite-size-effect-free calculation, thus making the use of first-principles methods possible. They use molecular dynamics (MD) techniques and propose the use of a sudden approximation which agrees reasonably well with the MD results for selected directions and which allows estimates of Ed without employing an MD simulation and the use of computationally demanding first-principles methods. Comparing the results with experiment, the authors find the full self-consistent first-principles method in conjunction with the sudden approximation to be a reliable and easy method to predict E{sub d}. Furthermore, they have examined the temperature dependence of E{sub d} for C in SiC and found it to be negligible.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Office of Energy Research, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 658352
- Report Number(s):
- LA-UR-97-5136; CONF-971201-; ON: DE98004372; TRN: 98:011090
- Resource Relation:
- Conference: 1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997; Other Information: PBD: Mar 1998
- Country of Publication:
- United States
- Language:
- English
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