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Computer Simulation of Defects in Solids

  • C. R. A. Catlow
Part of the NATO ASI Series book series (NSSB)

Abstract

The study of defect properties of insulating crystals has been a particularly successful area of theory during the last few years. This chapter reviews the methodology and achievements of this exciting and rapidly developing field which has been characterized by the extent of its interaction with experiment and the range of theoretical techniques used.

Keywords

Solid State Ionic Interatomic Potential Migration Mechanism Jump Frequency Defect Property 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. Beeman, D. (1976), J. Comput. Phys. 20, 130.Google Scholar
  2. Bendall, P.J., Catlow, C.R.A., Coyish, J. and Jacobs, P.W.M ’(1984), J. Solid State Chem. 51, 159.Google Scholar
  3. Catlow, C.R.A. (1973), J. Phys. C6, L64 (1973).ADSGoogle Scholar
  4. Catlow, C.R.A. (1981), in Non-Stoichiometric Oxides (ed. 0. T. Sorensen ), Academic Press.Google Scholar
  5. Catlow, C.R.A. and Norgett (1976), UKAEA Report AERE-M. 2936.Google Scholar
  6. Catlow, C.R.A. and Mackrodt, W.C. (Eds.), (1982), Computer Simulation of Solids, Lecture Notes in Physics, Vol. 166 (Springer-Veriag, Berlin). Catlow, C.R.A. and Stoneham, A.M. (1983), J. Phys. C. 16, 4321.Google Scholar
  7. Catlow, C.R.A., Diller, K.M. and Norgett, M.J. (1977a), J. Phys, C10, 1395.Google Scholar
  8. Catlow, C.R.A., Norgett, M.J. and Ross, T.A. (1977b), J. Phys. C10, 1627. Catlow, C.R.A.Google Scholar
  9. Mackrodt, W.C., Norgett, M.J. and Stoneham, A.M. (1977c), Phil. Mag. 35, 177.ADSCrossRefGoogle Scholar
  10. Catlow, C.R.A., Corish, J., Diller, K.M., Jacobs, P.W.M. and Norgett, M.J. (1979), J. Phys. C12, 451.MathSciNetADSGoogle Scholar
  11. Catlow, C.R.A., James, R., Mackrodt, W.C. and Stewart (1982), Phys. Rev. B25, 1006.ADSCrossRefGoogle Scholar
  12. Catlow, C.R.A., Chadwick, A.V., Greaves, G.N. and Moroney, L.M. (1984), Nature 312, 601.ADSCrossRefGoogle Scholar
  13. Catlow, C.R.A., Doherty, M., Price, G.D. Sanders, M.J. and Parker, S.C. (1986), Mat. Sci.Forum 7, 163.CrossRefGoogle Scholar
  14. Chadwick, A.V. (1982), in ‘Mass: Transport in Solids’ (eds. F. Bénière and C.R.A. Catlow ), Plenum Press.Google Scholar
  15. Cicotti, G., Jacucci, G. and MacDonald, I.R. (1976), Phys. Rev. A13, 428. Colbourn, E.A. and Mackrodt, W.C. (1982), Surf. Sci. 117, 571.Google Scholar
  16. Collin, G. et al (1983), in ‘Solid State Ionics 83’ (eds. M. Yleitz,B. Saporal. and D. Ravaire) (North Holland), p. 311 (1983). Cormack, A.N. (1986) - to be published.Google Scholar
  17. De Bruin, H.J. and Murch, G.E. (1973), Phil. Mag. 27, 1475. Dick, B.G. and Overhauser, A.W. 1958, Phys. Rev. 112, 90.Google Scholar
  18. Dixon, M. and Gillan, M.J. (1980a), J. Phys. C13, 1901.MathSciNetADSGoogle Scholar
  19. Dixon, M. and Gillan, M.J. (1980b), J. Phys. C13, 1919.Google Scholar
  20. Farrington, G.C. and Briant, J. (1979), in ‘Fast Ion Transport Solids’,(eds. P. Vashishta, J.N. Mundy and G.K. Shenoy), North Holland. Faux, I.D. and Lidiard, A.B. (1971),Z. Naturforsh. A26, 62.Google Scholar
  21. Fowler, P.W. and Pyper, N.C. (1985), Proc. Roy. Soc. A398,377. Gillan, M.J. (1985), Physica, 131B, 157. Gillan, M.J. and Jacobs,P.W.M. (1983), Phys. Rev. B28, 759. Gillan, M.J. and Harding, J.H. (1986) - in press.Google Scholar
  22. Gordon, R.G. and Kim, Y.S. (1972), J. Chem. Phys. C12, 431.Google Scholar
  23. Flagon, J. (1986), Ph.D. Thesis, University of Newcastle (also available as UKAEA Report AERE TP 1177 ).Google Scholar
  24. Hansen, J.P. and MacDonald, I.R. (1976), in ‘The Theory of Simple Liquids’ (Academic Press).Google Scholar
  25. Hayes, T.L. and Boyce, R. (1983), Solid State Physics, 37, 173. Jacobs, P.W.M. and Moscinski, J. (1985), Physics, B131, 175. Jacucci, G. and Rahman, A. 1978, J. Chem. Phys. 69, 4117.Google Scholar
  26. Lechner, R.E. (1983), in ‘Mass Transport in Solids’ (eds. F. Bénièr.e and C.R.A. Catlow ), Plenum Press.Google Scholar
  27. Leslie, M. (1982), SERC Daresbury Laboratory Report, DL-SCI-TM31T. Lewis, G.V. ( 1984 ), Ph.D. Thesis, University of. London.Google Scholar
  28. Lewis, C.V. and Catlow, C.R.A. (1985), J. Phys. C18, 1149.ADSGoogle Scholar
  29. Lewis, G.V. and Catlow, C.R.A. (1986), J. Phys. Chem. Solids, 47, 89. Lidiard, A.B. ( 1973 ), Proc. International Conference or. Defects in Semiconductors, Reading, UK.Google Scholar
  30. Mackrodt, W.C. (1982), in ‘Computer Simulation of Solids’ (Eda.C.R.A. Catlow and W.C. Mackrodt), Lecture notes in Physics, Vol, 166 (Springer-Berlin).Google Scholar
  31. Mackrodt, W.C. (1984), in ‘Transport in Non-Stoichiometric Compounds’ (Eds. G. Petot-Ervas, Hj Matzke and C. Monty),(North Holland). Mackrodt, W.C. and Stewart, R.F. (1979), J. Phys. C12. 431.Google Scholar
  32. Mackrodt, W.C., Stewart, R.F., Campbell, J.C. and Hillier, I.M. (1980), J. de Phys. C7, 64.Google Scholar
  33. Mackrodt, W.C., Colbourn, E.A. and Kendrick, J. (1980a), Corporate Laboratory Report CL-R/81/1637/A.Google Scholar
  34. Mainwood, A. and Stoneham, A.M. (1982), Physica B116, 101.CrossRefGoogle Scholar
  35. Meyer, M. (1982), in ‘Computer Simulations of Solids’ (Eds. C.R.A.Catlow and W.C. Mackrodt), Lecture Notes in Physics, Vol. 166Google Scholar
  36. Mott, N.F. and Littleton, M.J. (1938), Trans. Farad. Soc. 34, 485. Murch, G.E. (1984), in ‘Diffusion in Crystalline Solids’ (Ed. G.E, Hutch and A.S. Nowick ), Academic Press.Google Scholar
  37. Murch, G.E. (1975), Phil. Mag. 32, 1129.ADSCrossRefGoogle Scholar
  38. Murch, G.E. (1982a), Phil. Mag. A46, 151.CrossRefGoogle Scholar
  39. Murch, G.E. (1982b), Phil. Mag. A46, 575.CrossRefGoogle Scholar
  40. Murch, G.E., Murray, A.D. and Catlow, C.R.A. (1986), Solid State Ionics 18, 196.Google Scholar
  41. Norgett, M.J. (1974), UKAEA Report, AERE-R. 7650.Google Scholar
  42. Parker, S.C. and Price, G.D. (1984), Phys. Chem. Mineral 10, 209. Pople, J.A. and Beveridge, D.L. (1970), ‘Approximate Molecular Orbital Theory’ (McGraw-Hill,NewYork).Google Scholar
  43. Rahman, A. (1976), J. Chem. Phys. 65, 4845.Google Scholar
  44. Sanders, M.J., Leslie, M. and Catlow, C.R.A. (1984), J. Chem. Soc, Chem. Comm. 1271.Google Scholar
  45. Sangster, M.J. and Dixon, M. (1976), Adv. Phys. 25, 247.ADSCrossRefGoogle Scholar
  46. Sangster, M.J. and Stoneham, A.M. (1980), Phil. Mag. 43, 597.CrossRefGoogle Scholar
  47. Sangster, M.J., Schroder, U. and Atwood, R.M. (1978), J. Phys. C11, 1523. Saul, P., Catlow, C.R.A. and Kendrick, J. (1985), Phil. Mag. B51. 107, Szabo, A. and Ostlund, N.S. (1984), ‘Modern Quantum Chemistry’(MacMillan).Google Scholar
  48. Stoneham, A.M. (1975) in ‘The Theory of Defects in Solids’, Oxford University PressGoogle Scholar
  49. Taylor, R. (1982), in ‘Computer Simulation of Solids’ (Eds. C.R.A.Catlow and W.C. Mackrodt), Lecture Notes in Physics, Vol. 166 (Springer-Berlin).Google Scholar
  50. Taylor, R. (1985), Physica B151, 103.Google Scholar
  51. Tosi, M. (1964), Solid State Physics (Eds. F. Seitz and S. Turnbull), 161. Vail, J.M., Harker, A.H., Harding, J.H. and Saul, P. (1984), J. Phys. C17, 3401.Google Scholar
  52. Vashishta, P. and Rahman., A. (1979), in ‘Fast Ion Transport in Solids’ (Eds. P. Vashishta et al), North-Holland.Google Scholar
  53. Vashishta, P. (1986), Solid State Ionics - in press.Google Scholar
  54. Vineyard, G. (1957), J. Phys. Chem. Solids, 3. 157.Google Scholar
  55. Wang, D.Y., Park, D.S., Griffiths, J. and Nowick, A.S. (1981), Solid State Ionics 2, 95.CrossRefGoogle Scholar
  56. Wedepohl, P.T. (1967), Proc. Phys. Soc. 92, 79.Google Scholar
  57. Wolf, M.L. (1984), Ph.D. Thesis, University of LondonGoogle Scholar
  58. Wolf, M.L., Walker, J.R. and Callow, C.R.A. (1984a), J. Phys. C17, 6623. Wolf, M.L. and Catlow, C.R.A. (1984b), J. Phys. C17, 6635.Google Scholar
  59. Wolf, M.L., Walker, J.R. and Callow, C.R.A. (1984c), Solid State conics 13, 33.CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1986

Authors and Affiliations

  • C. R. A. Catlow
    • 1
  1. 1.Department of ChemistryUniversity of KeeleStaffordshireUK

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