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Calculated Grain Boundary Structures in NiO; Comparison with Experiment

  • J. H. Harding
  • S. C. Parker
  • P. W. Tasker
Part of the NATO ASI Series book series (ASIC, volume 276)

Abstract

Recent high resolution electron microscopy studies have revealed structures for the Σ5, (310), symmetrical tilt grain boundary in NiO that differ from the earlier predictions based on static lattice calculations. Possible reasons for the discrepancy are discussed and two possible differences are examined in more detail. First, the static calculations can miss alternative stable structures. Further searching has revealed at least one new structure that is stable. It accords with the experimental observation but is of higher energy than the earlier configuration. Second, the calculations are performed at 0 K while the experiment is quenched from high temperature. The effect of temperature on the calculated structures is calculated. It is found that the original structure is stable to high temperature and that the entropy of both structures is low.

Keywords

Nickel Oxide Lattice Expansion Free Energy Minimisation Boundary Structure Harmonic Approximation 
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. 1.
    D.M. Duffy and P.W. Tasker, Phil Mag. A47 817 (1983)Google Scholar
  2. 2.
    D. Wolf, J. Phys (Paris) Colloq. 46 C4–197 (1985)CrossRefGoogle Scholar
  3. 3.
    A. Atkinson, R.I. Taylor and A.E. Hughes, Phil Mag. A45 823 (1982)Google Scholar
  4. 4.
    K.L. Merkle and D.J. Smith, Phys Rev Lett, 59 2887 (1987)CrossRefGoogle Scholar
  5. 5.
    M.J.L. Sangster and A.M. Stoneham, Phil Mag. B43 597 (1981)Google Scholar
  6. 6.
    P.W. Tasker and D.M. Duffy, Phil Mag. A47 L45 (1983)Google Scholar
  7. 7.
    S.C. Parker and G.D. Price, in Advances in Solid State Chemistry ed. C.R.A. Catlow, (J.A.I.Press; 1988)Google Scholar
  8. 8.
    D.J. Chadi and M.L. Cohen Phys Rev B8 5747 (1973)Google Scholar
  9. 9.
    A. Baldereschi, Advances in Physics 20 609 (1973)Google Scholar
  10. 10.
    G. Filippini, C.M. Gramacciolli, M. Simonetta and G.B. Suffritti, Acta Cryst. A32 259 (1976)Google Scholar
  11. 11.
    G. Kalonji, Proc of Workshop on Interfaces’87,Lake Placid, (1987)Google Scholar

Copyright information

© Kluwer Academic Publishers 1989

Authors and Affiliations

  • J. H. Harding
    • 1
  • S. C. Parker
    • 2
  • P. W. Tasker
    • 1
  1. 1.Theoretical Physics DivisionHarwell LaboratoryOxonUK
  2. 2.Dept of ChemistryUniversity of BathBathUK

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