Hostname: page-component-7b7567c8c-lpg2g Total loading time: 0 Render date: 2026-11-15T21:15:51.771Z Has data issue: false hasContentIssue false
  • English
  • Français

Vacancy Migration Barrier Energetics and Pathways in Silica

Published online by Cambridge University Press:  10 February 2011

L. R. Corrales,
R.M. Van Ginhoven,
J. Song and
H. Jónsson
L. R. Corrales
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352
R.M. Van Ginhoven
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352Department of Chemistry, The University of Washington, Seattle, WA 98195
J. Song
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352
H. Jónsson
Affiliation:
Department of Chemistry, The University of Washington, Seattle, WA 98195
Get access

Abstract

A study of vacancy defect migration pathways and energetics in a-quartz is carried out using an empirical simulation methodology that is coupled with the nudged elastic band method. Results from this study indicate that the migration pathway for migration is between adjacent sites. We anticipate the results will guide modifications to empirical potentials for use in the study of point defect formation of more complex systems.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998, 317
Copyright
Copyright © Materials Research Society 1999

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

1 Capron, N., Lagraa, A., Carniato, S. and Boureau, G., J. Non-Cryst. Solids, 216 (1997) 10.Google Scholar
2 Pyper, N. C. and Popelier, P., J. Phys. Condens. Matter, 7 (1995) 5103; J. H. Harding and N. C. Pyper, Philop. Mag. Lett., 71 (1995) 113.Google Scholar
3 Beest, B. W. H. van, Kramer, G. J. and Santen, R. A. van, Phys. Rev. Lett. 64 (1990) 1955; G.J. Kramer, N.P. Farragher, B.W.H. van Beest and R.A. van Santen, Phys. Rev. B 43 (1991) 5068.Google Scholar
4 Jonsson, H., Mills, G. and Jacobsen, K.W., Classical and Quantum Dynamics in Condensed Phase Simulations, Berne, B.J., Cicotti, G. and Coker, D.F., editors (World Scientific, 1998).Google Scholar
5 Mills, G., Jonsson, H. and Schenter, G.K., Surface Science, 325 (1995) 305.Google Scholar
6 Fowler, W.B. and Edwards, A.H., J. Non-Cryst. Solids, 222 (1997) 33.Google Scholar