Hostname: page-component-cd9895bd7-lnqnp Total loading time: 0 Render date: 2024-12-27T02:25:37.331Z Has data issue: false hasContentIssue false
  • English
  • Français

Classical Potentials for Covalent Solids and Clusters: Application to Silicon and Silicon Dioxide

Published online by Cambridge University Press:  16 February 2011

James R. Chelikowsky  and
Keith M. Glassford
James R. Chelikowsky
Affiliation:
Department of Chemical Engineering and Materials ScienceMinnesota Supercomputer InstituteUniversity of Minnesota, Minneapolis, MN 55455
Keith M. Glassford
Affiliation:
Department of Chemical Engineering and Materials ScienceMinnesota Supercomputer InstituteUniversity of Minnesota, Minneapolis, MN 55455
Get access

Abstract

Pairwise interactions lead to close-packed structures which can be easily described by classical potentials. However, covalent solids such as silicon or silica form open structures which cannot be described by such interactions. We have developed new interatomic force fields which describe the phase stability of silicon and small silicon clusters. We consider three body forces which are adjusted to describe “covalent” →, “metallic” phase transitions instead of small amplitude atomic vibrations. These forces result in a highly accurate phase diagram for crystalline polytypes. Our force filed can be easily modified to describe energies and structures of Sin vapor phase clusters. A key aspect of the cluster problem is the transfer of bond strength from dangling bonds to back bonds. We show as a function of this back bond strength that a covalent →. metallic “first order” structural phase transition occurs in the cluster structures. We also examine the role of three body forces in silica in light of recent pressure measurements. We find that the recently developed pairwise forces are not sufficient to predict accurately the pressure dependence of the structural parameters.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 65
Copyright
Copyright © Materials Research Society 1990

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.)

References

REFERENCES

1. Raghavachari, K. and Rohlfing, C.M., J. Chem. Phys. 89, 2219 (1988) and references therein.Google Scholar
2. Chelikowsky, J.R., Phys. Rev. Lett. 60, 2669 (1988).Google Scholar
3. Tomanek, D. and Schluter, M., Phys. Rev. B 36, 1208 (1987) and references therin.Google Scholar
4. Biswas, R. and Hamann, D., Phys. Rev. B 36, 6334 (1987).Google Scholar
5. Ballone, P., Andreoni, W., Car, R. and Parrinello, M., Phys. Rev. Lett. 60, 271 (1988).Google Scholar
6. Yin, M.T. and Cohen, M.L., Phys. Rev. B 26, 5668 (1982) and references therein.Google Scholar
7. Chelikowsky, J.R., Phillips, J.C., Kamal, M., and Strauss, M., Phys. Rev. Lett. 62, 292 (1989).Google Scholar
8. Chelikowsky, J.R. and Phillips, J.C., Phys. Rev. Lett. 63, 1653 (1989).Google Scholar
9. Tersoff, J., Phys. Rev. B 38, 9902 (1988) and references therein.Google Scholar
10. Stillinger, F. and Weber, T.A., Phys. Rev. B 31, 5262 (1985).Google Scholar
11. Baskes, M.I., Phys. Rev. Lett. 59, 2666 (1987).Google Scholar
12. Dodson, B.W., Phys. Rev. B 35, 2795 (1987).Google Scholar
13. Bolding, B. and Andersen, H.C., preprint.Google Scholar
14. Tsuneyuki, S., Tsukada, M., Aoki, H. and Matsui, Y., Phys. Rev. Lett. 61, 869 (1988).Google Scholar
15. Patterson, C.H. and Messmer, R., preprint.Google Scholar
16. Chelikowsky, J.R. and Phillips, J.C., Phys. Rev. B 41, 5735 (1990).Google Scholar
17. Jarrold, M.F., Bower, J.E. and Creegan, K.M., J. Chem. Phys. 90, 3615 (1989) and private communication.Google Scholar
18. Kaxiras, E. and Pandey, K.C., Phys. Rev. B 38, 12736 (1988).Google Scholar
19. Northrup, J.E., Ihm, J. and Cohen, M.L., Phys. Rev. B 26, 1910 (1981).Google Scholar
20. Antonelli, A. and Bernholc, J., Phys. Rev. B 40, 10643 (1989).Google Scholar
21. Baraff, G.A. and Schluter, M., Phys. Rev. B 30, 3460 (1984).Google Scholar
22. Bar-Yam, Y. and Joannopoulos, J.D., Phys. Rev. Lett. 52, 1129 (1984).Google Scholar
24. Car, R., Kelly, P., Oshiyama, A. and Pantelides, S.T., Phys. Rev. Lett. 52, 1814 (1984).Google Scholar
25. Chelikowsky, J.R., King, H.E. Jr., and Glinnemann, J., Phys. Rev. B 41, (1990) in press.Google Scholar
26. Glinnemann, J., King, H.E. Jr., Schulz, H., Hahn, T., Laplaca, S. and. Daclo, F., Z. Kritstallogr. (to be published).Google Scholar