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)


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.


Nickel Oxide Lattice Expansion Free Energy Minimisation Boundary Structure Harmonic Approximation 
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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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