Hostname: page-component-8448b6f56d-wq2xx Total loading time: 0 Render date: 2024-04-16T10:05:07.769Z Has data issue: false hasContentIssue false
  • English
  • Français

Modelling of the Atomic and Electronic Structures of Interfaces

Published online by Cambridge University Press:  26 February 2011

Adrian P. Sutton
Adrian P. Sutton*
Affiliation:
Dept. Metallurgy and Science of Materials, Oxford University, Parks Rd., Oxford, OX1 3PH, England
Get access

Abstract

Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the role of the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperatures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 81
Copyright
Copyright © Materials Research Society 1988

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

REFERENCES

1. Sutton, A.P., J. Physique 46, C4, 347, (1985).Google Scholar
2. Payne, M.C, Bristowe, P.D. and Joannopoulos, J.D., Phys. Rev. Letts., 58, 1348, (1985).Google Scholar
3. Car, R. and Parrinello, M., Phys. Rev. Letts., 55, 2471 (1985).Google Scholar
4. Sutton, A.P., Finnis, M.W., Pettifor, D.G. and Ohta, Y., J. Phys. C: solid state physics, 21, 35, (1988).Google Scholar
5. Paxton, A.T., Sutton, A.P. and Nex, C.M.M., J. Phys. C: solid state physics, 20, L263, (1987)CrossRefGoogle Scholar
6. Paxton, A.T., D.Phil. thesis, Oxford University, (1987).Google Scholar
7. Paxton, A.T. and Sutton, A.P., J. Phys. C: solid state physics, accepted for publication 1988.Google Scholar
8. Thompson, R.M. and Chadi, D.J., Phys. Rev. B, 29, 889, (1984).Google Scholar
9. Vincenzo, D.P. Di, Alerhand, O.L., Schluter, M. and Wilkins, J.W., Phys. Rev. Letts., 56, 1925, (1986).Google Scholar
10. Kohyama, M., Yamamoto, R., Ebata, Y. and Kinoshita, M., J. Phys. C: solid state physics, accepted for publication (1988).Google Scholar
11. Pettifor, D.G., Solid State Physics, 40, 43, (1987).CrossRefGoogle Scholar
12. Daw, M.S. and Baskes, M.I., Phys. Rev. B, 29, 6443, (1984).Google Scholar
13. Finnis, M.W. and Sinclair, J.E., Phil. Mag., A50, 45, (1984).Google Scholar
14. Ackland, G.J., Tichy, G., Vitek, V. and Finnis, M.W., Phil. Mag. A, 56, 735, (1987).Google Scholar
15. Ercolessi, F., Tosatti, E. and Parrinello, M., Phys. Rev. Letts., 57, 719, (1986).CrossRefGoogle Scholar
16. Tasker, P.W. and Stoneham, A.M., J. Phys. C: solid state physics, 18, L543, (1985).Google Scholar
17. Briant, C.L. and Messmer, R.P., Phil. Mag.B, 42, 569, (1980); R.P. Messmer and C.L. Briant, Acta Metall., 30, 457, (1982).Google Scholar
18. Bishop, G.H. and Chalmers, B., Scr. Metall., 2, 133, (1968).Google Scholar
19. Sutton, A.P. and Vitek, V., Phil. Trans. R. Soc., A309, 1, (1983); ibid, A309, 37 (1983); ibid, A309, 55 (1983).Google Scholar
20. Kalonji, G., Deymier, P., Najafabadi, R. and Yip, S., Surf. Sci., 144, 77, (1984);P. Deymier, A. Taiwo and G. Kalonji, Acta Metall., 35, 2719,(1987).Google Scholar
21. Ciccotti, G., Guillope, M. and Pontikis, V., Phys. Rev. B, 27, 5576, (1983); M. Guillope, G. Ciccotti and V. Pontikis, Surf. Sci., 144, 67 (1984).Google Scholar
22. Kohn, W. and Sham, L.J., Phys. Rev., 140, A1133, (1965).Google Scholar
23. Payne, M.C., Joannopoulos, J.D., Allan, D.C., Teter, M.P. and Vanderbilt, D.H., Phys. Rev. Letts., 56, 2656, (1986).Google Scholar
24. Payne, M.C., unpublished.Google Scholar
25. Payne, M.C., private communication.Google Scholar
26. Chadi, D.J., Phys. Rev. B 29, 785 (1984); Q. Gou-Xin and D.J. Chadi, ibid, 35, 1288, (1987).CrossRefGoogle Scholar
27. Harrison, W.A., Phys. Rev. B, 27, 3592, (1983).Google Scholar
28. Harris, J., Phys. Rev. B 31, 1770, (1985).CrossRefGoogle Scholar
29. Foulkes, W.M.C., PhD thesis, Cambridge University, (1987).Google Scholar
30. Inoue, J. and Ohta, Y., J. Phys. C, 20, 1947, (1987).CrossRefGoogle Scholar
31. Heine, V., Phys. Rev., 145, 593, (1966).Google Scholar
32. Bourret, A., Billard, L. and Petit, M., Inst. Phys. Conf. Ser. No. 76, 23, (1985).Google Scholar
33. Bacmann, J.J., Papon, A.M., Petit, N. and Silvestre, G., Phil. Mag. A, 51, 697, (1985).Google Scholar
34. Papon, A.M. and Petit, M., Scr. Metall., 19, 391, (1985).Google Scholar
35. Maurice, J.-L., Revue Phys. Appl. 22, 613, (1987).Google Scholar
36. Queisser, H.J. and Werner, J.H., preprint, (1987).Google Scholar
37. Bourret, A. and Bacmann, J.J., Proc. JIMIS-4, Suppl. to Trans. J. Inst. Mets., 125, (1986).Google Scholar
38. Grovenor, C.R.M., Batson, P.E., Smith, D.A. and Wong, C.Y., Phil. Mag. A, 50, 409, (1984).CrossRefGoogle Scholar
39. Takayanagi, K., Tanashiro, Y., Takahashi, M. and Takahashi, S., J. Vac. Sci. Technol. A, 3, 1502, (1985).Google Scholar
40. Stillinger, F. and Weber, T., Phys. Rev. B, 31, 5262, (1985).Google Scholar
41. Heggie, M. and Jones, R., Inst. Phys. Conf. Ser. No. 87, 367, (1987)Google Scholar
42. Baskes, N.I., Phys. Rev. Letts., 59, 2666, (1987).CrossRefGoogle Scholar
43. Daw, M.S. and Foiles, S.M., Phys. Rev. B, 35, 2128, (1987); S.M. Foiles, ibid, 32, 7685, (1985); S.M. Foiles, Surf. Sci., 191, 329, (1987); M. S. Daw and S.M. Foiles, Phys. Rev. Letts., 59, 2756, (1987).Google Scholar
44. Saqi, M.A.S. and Pettifor, D.G., Phil. Mag. Letts., 56, 245, (1987).Google Scholar
45. Singwi, K.S. and Tosi, M.P., Phys. Rev., 181, 784, (1969): see fig. 2.Google Scholar
46. Grabke, H.J., in Chemistry and physics of fracture, 388, eds. Latanision, R.M. and Jones, R.H., Martinus Nijhoff, Boston, (1987).Google Scholar
47. Goodwin, L., Needs, R.J. and Heine, V., submitted for publication (1987).Google Scholar
48. Losch, W., Acta Metall., 27, 1885, (1979).Google Scholar
49. Haydock, R., J. Phys. C, 14, 3807, (1981).Google Scholar
50. Sutton, A.P., to be published.Google Scholar
51. Sutton, A.P.. Phil. Mag. A, 46, 171, (1982).Google Scholar
52. Wolf, D., Acta Metall., 32, 245, (1984).Google Scholar
53. Vitek, V., Phil. Mag., 18, 773, (1968).Google Scholar
54. Vitek, V., Sutton, A.P., Smith, D.A. and Pond, R.C., Grain Boundary Structure and Kinetics, ed. Balluffi, R.W., 115, American Society for Metals, (1980).Google Scholar
55. Maurer, R., Acta Metall., 35, 2557, (1987)Google Scholar
56. Schwartz, D., Vitek, V. and Sutton, A.P., Phil. Mag. A, 51, 499, (1985).CrossRefGoogle Scholar
57. Steinhardt, P.J., Nelson, D.R. and Ronchetti, M., Phys. Rev. B, 28, 784, (1983).Google Scholar
58. Warren, B.E., X-ray diffraction, Addison-Wesley, Mass., 1969.Google Scholar
59. Anderson, P.W., Halperin, B.I. and Varma, C. M., Phil. Mag., 25, 1, (1971).Google Scholar
60. Hashimoto, M., Ishida, Y., Yamamoto, R. and Doyama, M., Acta Metall., 29, 617, (1981)Google Scholar
61. Barron, T.H.K. and Klein, M.L., Dynamical properties of solids, eds. Horton, G.K. and Maradudin, A.A., 417, N. Holland, Amsterdam (1974).Google Scholar
62. Ashcroft, N.W. and Mermin, N.D., Solid State Physics, eqn. 22.51, Holt, Rinehart and Winston, New York, (1976).Google Scholar
63. Callaway, J., Quantum theory of the solid state, pp.24–27, Academic Press, New York, (1974).Google Scholar
64. Harding, J.H., Phys. Rev. B, 32, 6861, (1985).Google Scholar