Skip to main content
SpringerLink
Log in

The calculated defect structure of bulk and {001} surface cation dopants in MgO

  • Published:
Journal of Materials Science Aims and scope Submit manuscript

Abstract

Lattice defect calculations are presented for the cation doping of the bulk and {001} surface of MgO by Li+, Na+, Be2+, Ca2+, Fe2+, Al3+, Sc3+, Fe3+, Ti4+ and Si4+. Interionic potentials are derived from electron-gas calculations while the lattice relaxation methods are essentially those introduced by Lidiard and Norgett. An emphasis is placed on the differences between the bulk and surface, and, where possible, a comparison is made with the available experimental data.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. D. R. Sempolinski, W. D. Kingery andH. L. Tuller,J. Amer. Ceram. Soc. 63 (1980) 669.

    Google Scholar 

  2. R. A. Weeks andE. Sonder,Rev. Int. Hautes Temp. Refract. Fr. 17 (1980) 154.

    Google Scholar 

  3. A. M. Stoneham, M. J. L. Sangster andP. W. Tasker,Phil. Mag. B44 (1981) 603.

    Google Scholar 

  4. D. R. Sempolinski andW. D. Kingery,J. Amer. Ceram. Soc. 63 (1980) 664.

    Google Scholar 

  5. M. Duclot andC. Deportes,J. Solid State Chem. 31 (1980) 377.

    Google Scholar 

  6. O. Goncharova andT. M. Yurieva,React. Kinet. Catal. Lett. 15 (1980) 73.

    Google Scholar 

  7. C. Angeletti, A. Cimeno, V. Indovina, F. Pepe andM. Schiavello,J. Chem. Soc. Faraday Trans. I 77 (1981) 641.

    Google Scholar 

  8. A. B. Lidiard andM. J. Norgett, in “Computational Solid State Physics”, edited by F. H. Herman, N. W. Dalton and T. R. Koehler (Plenum, New York, 1971).

    Google Scholar 

  9. M. J. Norgett, A.E.R.E. Report: AERE-R7015 (1972).

  10. Idem, A.E.R.E. Report: AERE-R7605 (1974).

  11. C. R. A. Catlow andW. C. Mackrodt, in “Computer Simulation of Solids”, edited by C. R. A. Catlow and W. C. Mackrodt (Springer-Verlag, Berlin, 1982).

    Google Scholar 

  12. W. H. Gourdin andW. D. Kingery,J. Mater. Sci. 14 (1979) 2053.

    Google Scholar 

  13. G. W. Webber, W. R. Bitler andV. S. Stubican,J. Phys. Chem. Solids 41 (1980) 1355.

    Google Scholar 

  14. M. M. Abraham, W. P. Unruh andY. Chen,Phys. Rev. B10 (1974) 3540.

    Google Scholar 

  15. M. M. Abraham, Y. Chen, L. A. Boatner andR. W. Reynolds,Phys. Rev. Lett. 37 (1976) 849.

    Google Scholar 

  16. Y. Chen, H. T. Tohver, J. Narayan andM. M. Abraham,Phys. Rev. B16 (1977) 5535.

    Google Scholar 

  17. W. D. Kingery,J. Amer. Ceram. Soc. 57 (1974) 1.

    Google Scholar 

  18. Idem, ibid. 57 (1974) 74.

    Google Scholar 

  19. W. C. Johnson, D. F. Stein andR. W. Rice, in “Grain Boundaries in Engineering Materials”, edited by J. L. Walter, J. H. Westbrook and D. A. Woodford (Claitors, Baton Rouge, La., 1975).

    Google Scholar 

  20. W. D. Kingery, T. Mitamura, J. B. Vander Sande andE. L. Hall,J. Mater. Sci. 14 (1979) 1766.

    Google Scholar 

  21. T. Mitamura, E. L. Hall, W. D. Kingery andJ. B. Vander Sande,Ceramurgia Int. 5 (1979) 131.

    Google Scholar 

  22. J. R. Black andW. D. Kingery,J. Amer. Ceram. Soc. 62 (1979) 176.

    Google Scholar 

  23. P. Wynblatt andR. C. McCune, Proceedings of the Berkeley Conference on “Surface and Interfaces in Ceramics and Ceramic-Metal Systems” (Plenum, New York, 1981).

    Google Scholar 

  24. A. Cimino, G. Minelli andB. A. De Anglis,J. Electron Spec. Related Phen. 13 (1978) 291.

    Google Scholar 

  25. C. Berthelet, W. D. Kingery andJ. B. Vander Sande,Ceramurgia Int. 2 (1976) 62.

    Google Scholar 

  26. W. D. Kingery, W. L. Robbins, A. F. Henriksen andC. E. Johnson,J. Amer. Ceram. Soc. 59 (1976) 239.

    Google Scholar 

  27. R. F. Stewart andW. C. Mackrodt,J. Physique C7 (1976) 247.

    Google Scholar 

  28. W. C. Mackrodt andR. F. Stewart,J. Phys. C10 (1977) 1431.

    Google Scholar 

  29. Idem, ibid. C12 (1979) 431.

    Google Scholar 

  30. Idem, ibid. C12 (1979) 5015.

    Google Scholar 

  31. W. C. Mackrodt, in “Atomic Transport in Solids”, edited by F. Bénière and C. R. A. Catlow, Nato Advanced Study Institutes Series (Plenum, New York, 1982).

    Google Scholar 

  32. C. R. A. Catlow, M. Dixon andW. C. Mackrodt, in “Computer Simulation of Solids”, edited by C. R. A. Catlow and W. C. Mackrodt (Springer-Verlag, Berlin, 1982).

    Google Scholar 

  33. B. G. Dick andA. W. Overhauser,Phys. Rev. 112 (1958) 90.

    Google Scholar 

  34. R. G. Gordon andY. S. Kim,J. Chem. Phys. 56 (1972) 3122.

    Google Scholar 

  35. Y. S. Kim andR. G. Gordon,ibid. 60 (1974) 1842.

    Google Scholar 

  36. Idem, ibid. 60 (1974) 4332.

    Google Scholar 

  37. Idem, Phys. Rev. B9 (1974) 3548.

    Google Scholar 

  38. A. I. M. Rae,Chem. Phys. Lett. 18 (1973) 574.

    Google Scholar 

  39. E. A. Colbourn, J. Kendrick andW. C. Mackrodt, ICI Corporate Laboratory Report CL-R/81/ 1637/A (1981).

  40. K. K. Kim andA. S. Nowick,J. Phys. C10 (1979) 509.

    Google Scholar 

  41. C. R. A. Catlow andR. James,ibid. C10 (1977) L237.

    Google Scholar 

  42. E. A. Colbourn, J. Kendrick andW. C. Mackrodt, unpublished results.

  43. G. V. Samsonov, “The Oxide Handbook” (IFI/Plenum, 1973).

  44. E. A. Colbourn, W. C. Mackrodt andP. W. Tasker, unpublished results.

  45. M. J. L. Sangster andA. M. Stoneham,Phil. Mag. B43 (1981) 597.

    Google Scholar 

  46. A. M. Stoneham andM. J. L. Sangster,ibid. B43 (1981) 609.

    Google Scholar 

  47. T. C. Waddington,Adv. Inorg. Chem. Radiochem. 1 (1959) 157.

    Google Scholar 

  48. F. Basolo andR. G. Pearson, in “Mechanisms of Inorganic Reactions”, 2nd edn. (Wiley, 1967).

  49. P. George andD. S. McClure,Prog. Inorg. Chem. 1 (1959) 381.

    Google Scholar 

  50. C. R. A. Catlow, I. D. Faux andM. J. Norgett,J. Phys. C9 (1976) 419.

    Google Scholar 

  51. G. J. Dienes, D. O. Welch, C. R. Fischer, R. D. Hatcher, O. Lazareth andM. Sandberg,Phys. Rev. B11 (1975) 3060.

    Google Scholar 

  52. R. C. Weast (ed.) “C.R.C. Handbook of Physics and Chemistry” (C.R.C. Press, Boca Raton, 1981).

    Google Scholar 

  53. E. A. Colbourn andW. C. Mackrodt,Solid Stat. Commun. 40 (1981) 265.

    Google Scholar 

  54. C. R. A. Catlow, R. James, W. C. Mackrodt andR. F. Stewart,Phys. Rev. B25 (1982) 1006.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. New Science Group, The Heath, ICI PLC, Runcorn, Cheshire, UK

    E. A. Colbourn & W. C. Mackrodt

Authors
  1. E. A. Colbourn
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. W. C. Mackrodt
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Colbourn, E.A., Mackrodt, W.C. The calculated defect structure of bulk and {001} surface cation dopants in MgO. J Mater Sci 17, 3021–3038 (1982). https://doi.org/10.1007/BF00644684

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00644684

Keywords

Search

Navigation