Hostname: page-component-cd9895bd7-fscjk Total loading time: 0 Render date: 2024-12-27T02:27:15.212Z Has data issue: false hasContentIssue false
  • English
  • Français

Computer Simulation of Defect Properties and Processes at High Temperature

Published online by Cambridge University Press:  28 February 2011

J. H. Harding
J. H. Harding*
Affiliation:
Theoretical Physics Division, AERE Harwell, Didcot, Oxon OX11 ORA, England
Get access

Abstract

We show how the entropies of formation and migration of point defects may be calculated accurately. The approximations inherent within static lattice calculations are assessed, in particular the Vineyard reaction rate theory.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 60: Symposium L – Defect Properties and Processing of High-Technology Nonmetallic Materials , 1985 , 163
Copyright
Copyright © Materials Research Society 1986

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

1. Mackrodt, W.C. “Computer Simulation of Solids” Ch.12 eds. Catlow, C.R.A. and Mackrodt, W.C., Springer-Verlag 1982.Google Scholar
2. Gillan, M.J., Phil. Mag. A43 301 (1981).Google Scholar
3. Harding, J.H., Phys. Rev. in pres.Google Scholar
4. Catlow, C.R.A., Corish, J., Jacobs, P.W.M. and Lidiard, A.B., J.Phys. C14 L121 (1981).Google Scholar
5. Vineyard, G.H., J.Phys.Chem.Solids 3 121 (1957).Google Scholar
6. Norgett, M.J., AERE Harwell report R.7650 (1979).Google Scholar
7. Catlow, C.R.A. and Mackrodt, W.C., “Computer Simulations of Solids” Ch.l eds. Catlow, C.R.A., Mackrodt, W.C., Springer-Verlag.Google Scholar
8. Mott, N.F. and Littleton, M.J., Trans. Farad. Soc. 34 485 (1938).Google Scholar
9. Dick, B.G. and Overhauser, A.W., Phys.Rev. 112 90 (1958).Google Scholar
10. Jacobs, P.W.M., Nerenberg, M.A. and Govindarajan, J., “Computer Simulation of Solids” Ch.2, eds. Catlow, C.R.A., Mackrodt, W.C., Springer-Verlag 1982.Google Scholar
11. Gillan, M.J. and Jacobs, P.W.M., Phys. Rev. B28 759 (1983).Google Scholar
12. Harding, J.H. and Stoneham, A.M., Phil. Mag. B43 705 (1981).Google Scholar
13. Harding, J.H., Physica 131B 13 (1985).Google Scholar
14. Jackson, R.A., Murray, A.D., Harding, J.H. and Catlow, C.R.A., Phil. Mag. in press.Google Scholar
15. Jacobs, P.W.M. and Ong, S.H., J.de Physique (Colloque) C7 331 (1976).Google Scholar
16. Ure, R.W. J. Chem. Phys. 26 1363 (1957).Google Scholar
17. Catlow, C.R.A., Corish, J. and Jacobs, P.W.M., J.Phys. C12 3433 (1979).Google Scholar
18. Jacobs, P.W.M., Corish, J. and Devlin, B.A. Photo Sci. and Engineering 26 50 (1982).Google Scholar
19. Tomlinson, S.M., Catlow, C.R.A. and Harding, J.H., Proc. 3rd Conf. on Non-Stoichiometric Oxides, Penn State University, June 1984.Google Scholar
20. Stoneham, A.M., Tomlinson, S.M. Catlow, C.R.A. and Harding, J.H. in “Physics of Disordered Solids”, eds. Adler, D., Fritzche, H., Ovshinsky, S.R. Plenum 1985.Google Scholar
21. Dieckmann, R. Solid State Ionics 12 1 (1984).Google Scholar
22. Flynn, C.P., “Point Defects and Diffusion” Ch.7 (Oxford Univ. Press) Oxford 1972).Google Scholar
23. Sangster, M.J.L. and Stoneham, A.M., J.Phys. C17 6093 (1984).Google Scholar
24. McCombie, C.W. and Sachdev, M., J.Phys. C8 L4T3 (1975).Google Scholar
25. Bennett, C.H in “Diffusion in Solids: Recent Developments” eds. Burton, J.J. and Nowick, A.S., New York Academic 1975.Google Scholar
26. Jacucci, G., Toller, M., DeLorenzi, G. and Flynn, C.P., Mat. Sci. Forum 1 187 (1984).Google Scholar
27. Gillan, M.J., Harding, J.H. and Tarento, R.J., Harwell Report M-3494 (1985).Google Scholar
28. Valleau, J.P. and Whittington, S.G. in “Statistical Mechanics” part A ed. Berne, B.J., New York, Plenum 1977.Google Scholar