Hostname: page-component-586b7cd67f-t7czq Total loading time: 0 Render date: 2024-11-25T15:33:49.575Z Has data issue: false hasContentIssue false
  • English
  • Français

A Tight-Binding Molecular Dynamics Simulation of the Melting and Solidification of Silicon

Published online by Cambridge University Press:  01 January 1992

Andrew Horsfield  and
Paulette Clancy
Paulette Clancy
Affiliation:
School of Chemical Engineering, Olin Hall, Cornell University, Ithaca,NY 14853
Get access

Abstract

The melting of crystalline silicon and the cooling of liquid silicon are investigated using Molecular Dynamics. Both the Stillinger-Weber (SW) potential and the Tight-Binding Bond Model are used to calculate the forces. The electrical properties are investigated using an empirical pseudopotential method with a plane wave basis. The melting point of the solid is found to be about 2300K. The dependency of this temperature with cell size is investigated. On cooling, there are changes in some of the properties of the liquid: the energy per particle decreases, the diffusion constant decreases, and the low frequency electrical conductivity decreases slightly as the temperature decreases. Between 1180K and 980K the liquid undergoes a transition to a glassy phase. There are large changes in the pair correlation function, the SW three-body energy distribution, the diffusion constant, the density of electron single particle states and the electrical conductivity. All of these changes are consistent with increased tetrahedral bonding.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 55
Copyright
Copyright © Materials Research Society 1993

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. Stillinger, F.H. and Weber, T.A., Phys. Rev. B 31, 5262 (1985)Google Scholar
2. Sutton, A.P., Finnis, M.W., Pettifor, D.G. and Ohta, Y., J. Phys. C 21, 35 (1988)Google Scholar
3. Wang, C.Z., Chan, C.T. and Ho, K.M., Phys. Rev. B 39, 8586 (1989).Google Scholar
4. Goodwin, L., Skinner, A.J. and Pettifor, D.G., Europhys. Lett. 9, 701 (1989)Google Scholar
5. Ashcroft, N.W. and Mermin, N.D., Solid State Physics, (Holt, Rinehart and Winston, NewYork, 1976), p.765.Google Scholar
6. Waseda, Y., The Structure of Non-Crystalline Materials: Liquids and Amorphous Solids (McGraw-Hill: New York, 1980).Google Scholar
7. Wang, C.Z., Chan, C.T. and Ho, K.M., Phys. Rev. B 45, 12227 (1992).Google Scholar
8. Luedtke, W.D. and Landman, U., Phys. Rev. B 37, 4656 (1988)Google Scholar
9. Cook, S.J. and Clancy, P., Phys. Rev. B, in press (1993).Google Scholar
10. Allen, P.B. and Broughton, J.Q., J. Phys. Chem. 91, 4964 (1987).Google Scholar
11. Glazov, V.M., Chizhevskaya, S.N. and Glagoleva, N.N., Liquid Semiconductors (Plenum, NewYork, 1969).Google Scholar
12. Thompson, M.O. (Private communication).Google Scholar
13. Broughton, J.Q. and Li, X., Phys. Rev. B 35, 9120 (1987)Google Scholar