Hostname: page-component-54dcc4c588-gwv8j Total loading time: 0 Render date: 2025-10-06T01:41:34.754Z Has data issue: false hasContentIssue false
  • English
  • Français

Influence of Interatomic Potentials in MD Investigation of Ordering in a-SiC

Published online by Cambridge University Press:  21 March 2011

Xianglong Yuan  and
Linn W. Hobbs
Xianglong Yuan
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
Linn W. Hobbs
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
Get access

Abstract

Molecular dynamics (MD) simulations of a-SiC using several Tersoff potentials have been performed and their influences on structure ordering were studied. It was found that using different potential cutoffs leads to remarkably different structures. An abrupt cutoff at 2.5 Å greatly increases the chemical ordering of a-SiC by disfavoring the formation of Si-Si bonds. In addition, annealing of SiC cascades embedded in β-SiC was simulated, and the final structures were compared. Again, much stronger topological and chemical ordering was observed in the structure modeled with the 2.5 Å potential cutoff.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 650: Symposium R – Microstructural Processes in Irradiated Materials-2000 , 2000 , R3.18
Copyright
Copyright © Materials Research Society 2001

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

1. Devanathan, R., Weber, W.J. and Rubia, T. Diaz de la, MRS Proc. 504, 45 (1998).Google Scholar
2. Devanathan, R., Weber, W.J. and Rubia, T. Diaz de la, Nucl. Instr. Meth. B141, 118 (1998).Google Scholar
3. Devanathan, R., Rubia, T. Diaz de la and Weber, W.J., J. Nucl. Mater. 253, 47 (1998).Google Scholar
4. Gao, Fei and Weber, W.J., MRS Proc. 650, this volume (2001).Google Scholar
5. Perlado, J. M., J. Nucl. Mater. 251, 98 (1997).Google Scholar
6. Malerba, L. and Perlado, J.M., J. Nucl. Mater. (in press 2001).Google Scholar
7. Huang, H., Ghoniem, N., Wong, J. and Baskes, M., Mater. Sci. Eng. 3, 615 (1995).Google Scholar
8. Tersoff, J., Phys. Rev. B39, 5566 (1989).Google Scholar
9. Pearson, E. et al. , J. Cryst. Growth 70, 33 (1984).Google Scholar
10. Baskes, M.I., Phys. Rev. B46, 2727 (1992).Google Scholar
11. Tersoff, J., Phys. Rev. Lett. 64, 1757 (1990).Google Scholar
12. Tersoff, J., Phys. Rev. B49, 16349 (1994).Google Scholar
13. Finocchi, F., Galli, G., Parrinello, M. and Bertoni, C.M., Phys. Rev. Lett. 68, 3044 (1992).Google Scholar
14. Gao, Fei, (private communication).Google Scholar
15. Smith, W. and Forester, T.R., http://www.dl.ac.uk/tcsc/software/DL_POLY (accessed 2000).Google Scholar
16. Berendsen, H.J.C., Postma, J.P.M., Gunster, W. van, DiNala, A. and Haak, J.R., J. Chem. Phys. 81, 3684 (1984).Google Scholar
17. Hobbs, L.W. and Yuan, X., in Defects in SiO2 and Related Dielectrics: Science and Technology, edited by Pacchioni, G., Skuja, L. and Griscom, D. L. (Kluwer, Dordrecht, Netherlands, 2000) p. 37.Google Scholar