Hostname: page-component-78c5997874-lj6df Total loading time: 0 Render date: 2024-11-09T09:16:34.909Z Has data issue: false hasContentIssue false
  • English
  • Français

Modeling of Defects in Silver Halides

Published online by Cambridge University Press:  29 November 2013

C.R.A. Catlow
Get access

Extract

Modeling methods are now established as a major technique in defect physics and chemistry. Indeed, much of the contemporary understanding of complex defect processes derives from applying these techniques in conjunction with experimental methods.

The silver halides possess unusual defect properties and pose unique challenges to simulation studies. This article aims to outline the general features of defect simulations, and to review the status of their application to the defect properties of silver halides.

Technical aspects of the field have been detailed elsewhere, so this account is brief. An important feature of recent studies of the silver halides concerns developments in interatomic potentials, which will be considered, followed by a presentation and discussion of the calculated defect parameters.

The basis of the simulation techniques is the specification of an interatomic potential model for the system, i.e., an analytical or possibly a numerical description of the energy of the system as a function of atomic coordinates. For polar materials, the model must include the following terms: Coulomb and short-range energies, and ionic polarization.

To evaluate these terms, charges must be assigned to all atoms. In most studies reported to date, the fully ionic model has been used, i.e., integral charges have been assigned. The procedure has been followed in modeling the silver halides. Care must be taken in summing r-1 terms. Simple truncation procedures give unreliable results.

Type
Silver Halides in Photography
Information
MRS Bulletin , Volume 14 , Issue 5 , May 1989 , pp. 23 - 30
Copyright
Copyright © Materials Research Society 1989

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.Computer Simulation of Solids, Vol. 166, Lecture Notes in Physics, edited by Catlow, C.R.A. and Mackrodt, W.C., (Springer-Berlin, 1982).CrossRefGoogle Scholar
2.Mackrodt, W.C., in Transport in Non-Stoichiometric Compounds, edited by Petot-Ervas, G., Matzke, Hj., and Monty, C. (North-Holland, 1984).Google Scholar
3.Catlow, C.R.A., Ann. Rev. Mater. Sci. 16 (1988) p. 517.CrossRefGoogle Scholar
4.Agullo-Lopez, F., Catlow, C.R.A., and Townsend, P.D., Point Defects in Materials (Academic Press, 1988).Google Scholar
5.Norgett, M.J., UKAEA Report AERE-R7650 (1974).Google Scholar
6.Singh, R., Phys. Rep. 85 (1982) p. 259.CrossRefGoogle Scholar
7.Mackrodt, W.C. and Stewart, R.F., J. Phys. C 10 (1977) p. 1431.Google Scholar
8.Mackrodt, W.C. and Stewart, R.F., J. Phys. C 12 (1979) p. 431.Google Scholar
9.Mackrodt, W.C., Stewart, R.F., Campbell, I.C., and Hillier, I.C., J. Physique C6 (1980) p. 64.Google Scholar
10.Catlow, C.R.A. and Norgett, M.J., UKAEA Report AERE-M2936 (1976).Google Scholar
11.Catlow, C.R.A., Cormack, A.N., and Theobald, F., Acta Crystallogr. Sect. B 40 (1984) p. 195.CrossRefGoogle Scholar
12.Sanders, M.J. and Catlow, C.R.A., Proc. 6th Int. Zeolite Conference, edited by Olsen, D. and Bisio, A. (Butterworths, London, 1983) p. 131.Google Scholar
13.Mackrodt, W.C., in Advances in Ceramics, Vol. 10, edited by Kingery, W.D. (1984).Google Scholar
14.Norgett, M.J. and Fletcher, R., J. Phys. C 3 (1970) p. L190.Google Scholar
15.Catlow, C.R.A., James, R., Mackrodt, W.C., and Stewart, R.F., Phys. Rev. B 25 (1982) p. 1006.CrossRefGoogle Scholar
16.Leslie, M., SERC Daresbury Report DL/SCI/TM31T (1982).Google Scholar
17.Catlow, C.R.A. and Fender, B.E.F., J. Phys. C 8 (1975) p. 3267.Google Scholar
18.Jackson, R.A., Murray, A.D., Harding, J.H., and Catlow, C.R.A., Philos. Mag. 53 (1986) p. 27.CrossRefGoogle Scholar
19.Catlow, C.R.A., Proc. Roy. Soc. London, Ser. A 353 (1977) p. 533.Google Scholar
20.James, R., PhD Thesis, University of London (1979).Google Scholar
21.Catlow, C.R.A. and James, R., Proc. Roy. Soc. London, Ser. A 384 (1982) p. 157.Google Scholar
22.Gillan, M.J. and Jacobs, P.W.M., Phys. Rev. B 28 (1983) p. 759.CrossRefGoogle Scholar
23.Harding, J.H., Physica B 131 (1985) p. 13.Google Scholar
24.Tasker, P.W., Philos. Mag. A 39 (1979) p. 119.CrossRefGoogle Scholar
25.Tasker, P.W. and Duffy, D., Surface Sci. 137 (1984) p. 91.CrossRefGoogle Scholar
26.Colbourn, E.A. and Mackrodt, W.C., Solid State Ionics 8 (1983) p. 221.CrossRefGoogle Scholar
27.Colbourn, E.A., Mackrodt, W.C., and Tasker, P.W., in Proc. of 3rd NATO ARW on Transport in Non-Stoichiometric Compounds, edited by Simkovich, G. (Plenum Press, New York, 1985).Google Scholar
28.Colbourn, E.A., Mackrodt, W.C., and Tasker, P.W., Physica B 131 (1985) p. 41.Google Scholar
29.Sangster, M.J. and Dixon, M., Adv. Phys. 25 (1976) p. 247.CrossRefGoogle Scholar
30.Gillan, M.J. and Dixon, M., J. Phys. C. 13 (1980) p. 1901.CrossRefGoogle Scholar
31.Gillan, M.J. and Dixon, M., J. Phys. C. 13 (1980) p. 1919.CrossRefGoogle Scholar
32.Jacobs, P.W.M. and Moscinski, J., Physica B 131 (1985) p. 175.Google Scholar
33.Fischer, K., Bilz, H., Hakerkorn, R., and Weber, W., Phys. Status Solidi B 54 (1972) p. 285.CrossRefGoogle Scholar
34.Fischer, K., Phys. Status Solidi B 66 (1974) p. 295.CrossRefGoogle Scholar
35.Catlow, C.R.A., Corish, J., and Jacobs, P.W.M., J. Phys. C 12 (1979) p. 3433.Google Scholar
36.Catlow, C.R.A., Corish, J., Harding, J.H., and Jacobs, P.W.M., Philos. Mag. A 55 (1987) p. 481.CrossRefGoogle Scholar
37.Mayer, J.E., J. Chem. Phys. 1 (1933) p. 270.CrossRefGoogle Scholar
38.Baetzold, R.et al., J. Phys. Chem. Solids (in press).Google Scholar
39.Jacobs, P.W.M., Corish, J., and Catlow, C.R.A., J. Phys. C 13 (1980) p. 1977.Google Scholar
40.Aboagye, J.K. and Friauf, R.J., Phys. Rev. B 11 (1975) p. 1654.CrossRefGoogle Scholar
41.Catlow, C.R.A., Corish, J., Jacobs, P.W.M., and Lidiard, A.B., J. Phys. C 14 (1981) p. L121.Google Scholar
42.Corish, J., J. Chem. Soc. Faraday Trans. (in press).Google Scholar
43.Devlin, B.A. and Corish, J., J. Phys. C 20 (1987) p. 705.Google Scholar