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Computer Simulation of Interfaces in Ceramics

Published online by Cambridge University Press:  10 February 2011

J. H. Harding ,
D. J. Harris  and
S. C. Parker
J. H. Harding
Affiliation:
Dept. Physics & Astronomy, University College London, UNITED KINGDOM
D. J. Harris
Affiliation:
School of Chemistry, University of Bath, UNITED KINGDOM
S. C. Parker
Affiliation:
School of Chemistry, University of Bath, UNITED KINGDOM
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Abstract

The methods for computer simulation of grain boundaries and hetero-interfaces in ceramics have long been available. We review developments in the field in two areas; the study of general grain boundaries and the simulation of hetero-interfaces. In both cases we discuss extrapolation from the symmetric case. We will also consider the validity of the continued use of classical potential models in an age of large-scale quantum calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 85
Copyright
Copyright © Materials Research Society 1998

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References

REFERENCES

1. Eshelby, J.D., Newey, C.W.A., Pratt, P.L. and Lidiard, A.B., Phil. Mag. 3, 75–95 (1958)Google Scholar
2. Grimmer, H., Bollmann, W. and Warrington, D.H.. Acta Cryst. A 30. 197–207 (1974)Google Scholar
3. Sutton, A.P.. Int. Metal Reviews 29, 377–402 (1974)Google Scholar
4. Sutton, A.P. and Balluffi, R.W.. Interfaces in crystalline materials (Oxford U.P. Oxford 1995)Google Scholar
5. Goodhew, P.J.. Grain boundary structure and kinetics edited by Balluffi, R.W., (American Society for Metals, Metals Park Ohio 1974) pp 155–176 Google Scholar
6. Bollmann, W.. Crystal defects and crystalline interfaces (Springer-Verlag, Berlin 1970)Google Scholar
7. Hasson, G., Boos, J-Y., Herbeuval, I., Biscondi, M. and Goux, C., Surf. Sci. 31, 115–137 (1972)Google Scholar
8. Tasker, P.W., Phil. Mag. A 39, 119–136 (1979)Google Scholar
9. Parry, D.E., Surf. Sci. 49, 433–440 (1975); note the corrections inGoogle Scholar
Parry, D.E., Surf. Sci. 54, 195 (1976)Google Scholar
10. De Leeuw, S.W., Perram, J.W., Proc. Roy. Soc. A 373, 27–56 (1980)Google Scholar
11. du Parc, O; private communicationGoogle Scholar
12. Watson, G.W., Kelsey, E.T., de Leeuw, N.H., Harris, D.J. and Parker, S.C. J. Chem. Soc. Faraday Trans. 92, 433–438 (1996)Google Scholar
13. Duffy, D.M., J. Phys C 19. 4393–4412 (1986)Google Scholar
14. Merkle, K.L. and Smith, D.J.. Phys. Rev. Lett. 59, 2887–2890 (1987)Google Scholar
15. Jain, S.C., Harker, A.H. and Cowley, R.A., Phil. Mag. A 75. 1461–1515 (1997)Google Scholar
16. Sitter, H., Thin Solid films 267, 37–46 (1995)Google Scholar
17. Atkinson, A., Rev. Mod. Phys. 57, 437–470 (1985)Google Scholar
18. Burgers, J.M.. Proc. K. Ned. Akad. Wet. Ser. B 42. 293–300 (1939)Google Scholar
19. Bragg, W.L., Proc. Phys. Soc. 52, 54–60 (1940)Google Scholar
20. King, A.H., Metall. Trans. A 22, 1177–1183 (1991); Mater. Sci. Forum 189, 19–29 (1995).Google Scholar
21. DiVincenzo, D.P.. J. de Physique C 4, 243–248 (1985)Google Scholar
22. Brydson, P., J. Microscopy 180, 238–249 (1995)Google Scholar
23. Merkle, K.L.. J. Phys. Chem. Solids 55, 991–1005 (1994)Google Scholar
24. Grimmer, H., Bonner, R., Lartigue, S. and Priester, L. Phil. Mag. A 60. 493–509 (1990)Google Scholar
25. Dhalenne, G., Déchamps, M. and Revcolevschi, A. J. Amer. Ceram. Soc. 65, C11–C12 (1982)Google Scholar
26. Déchamps, M., Dhalenne, G. and Barbier, F. Phil. Mag. A 57, 839–845 (1988)Google Scholar
27. Mykura, H., Bansal, P.S. and Levis, M.H. Phil. Mag. A 42. 225–233 (1980)Google Scholar
28. Herring, C. in The Physics of Powder Metallurgy edited by Kingston, W.E. (McGraw-Hill. New York 1951) p151.Google Scholar
29. Murr, L.E., Horylev, R.J. and Lin, W.N. Phil. Mag. 20, 1245–1264 (1969)Google Scholar
30. Duffy, D.M. and Tasker, P.W. Phil. Mag. A 47, 817–825 (1983); 48, 155–162 (1983)Google Scholar
31. Lewis, G.V. and Catlow, C.R.A., J. Phys C 18, 1149–1161 (1985)Google Scholar
32. Pugh, S. and Gillan, M.J., Surf. Sci. 320, 331–343 (1994)Google Scholar
33. Nada, R., Hess, A.C. and Pisani, C., Surf. Sci. 336, 353–361 (1995)Google Scholar
34. Dawson, I., Bristowe, P.D., Lee, M.H., Payne, M.C., Segali, M.D. and White, J.A., Phys. Rev. B 54, 13727–13733 (1996)Google Scholar
35. Harding, J.H. and Noguera, C.; submitted to Phil. Mag. Lett.Google Scholar
36. Tasker, P.W. and Duffy, D.M., Phil. Mag. Lett. 47, L45–L48 (1983)Google Scholar
37. Savie, D.C., Sayle, T.X.T., Parker, S.C., Harding, J.H. and Catlow, C.R.A., Surf. Sci. 334, 170–178Google Scholar
38. Finnis, M.W., J. Phys. Cond. Mat. 8. 5811–5836 (1996)Google Scholar
39. Sayle, T.X.T., Catlow, C.R.A., Sayle, D.C., Parker, S.C. and Harding, J.H., Phil. Mag. A 68. 565–573 (1993).Google Scholar
40. Sayle, D.C., Parker, S.C. and Harding, J.H., J. Mater. Chem. 4, 1883–1887 (1994).Google Scholar
41. Sayle, D.C., Sayle, T.X.T., Parker, S.C., Harding, J.H. and Catlow, C.R.A., Surf. Sci. 334. 170–178 (1995)Google Scholar
42. Cotter, M., Campbell, S., Egdell, R.G. and Mackrodt, W.C., Surf. Sci. 197, 208–224 (1988)Google Scholar
43. Cotter, M, Campbell, S., Cao, L.L., Egdell, R.G. and Mackrodt, W.C.. Surf. Sci. 208. 267–284 (1989)Google Scholar
44. Stoneham, A.M. and Tasker, P.W.. J Phys C 18. L543–L548 (1985)Google Scholar
45. Duffy, D.M., Harding, J.H. and Stoneham, A.M.. Phil. Mag. A 67, 865–882 (1993)Google Scholar
46. Finnis, M.W.. Surf. Sci. 241. 61–72 (1991)Google Scholar
47. Hong, T., Smith, J.R. and Srolovitz, D.J.. J. Adhes. Sei. Tech. 8, 837–851 (1994)Google Scholar
48. Flank, A.M., Delaunay, R., Lagarde, P., Pompa, M. and Jupille, J., Phys. Rev. B 53, R1737–R1739 (1996)Google Scholar
49. Matthews, J.W., Jackson, D.C. and Chambers, A.. Thin Solid films 26. 129–134 (1975)Google Scholar
50. Harker, A.H., Pinardi, K., Jain, S.C., Atkinson, A. and Bullough, R.. Phil. Mag. A 71, 871–891 (1995).Google Scholar
51. Speck, J.S. and Pompe, W.. J. Appl. Phys 76, 466–476 (1994);Google Scholar
Speck, J.S., Seifert, A. and Pompe, W.. J. Appl. Phys 76, 477–483 (1994)Google Scholar
52. Sridhar, X., Rickman, J.M. and Srolovitz, D.J., Acta Mater. 44. 4085–4096, 4097–4113 (1996)Google Scholar