Calculated Grain Boundary Structures in NiO; Comparison with Experiment
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.
KeywordsNickel Oxide Lattice Expansion Free Energy Minimisation Boundary Structure Harmonic Approximation
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- 1.D.M. Duffy and P.W. Tasker, Phil Mag. A47 817 (1983)Google Scholar
- 3.A. Atkinson, R.I. Taylor and A.E. Hughes, Phil Mag. A45 823 (1982)Google Scholar
- 5.M.J.L. Sangster and A.M. Stoneham, Phil Mag. B43 597 (1981)Google Scholar
- 6.P.W. Tasker and D.M. Duffy, Phil Mag. A47 L45 (1983)Google Scholar
- 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.D.J. Chadi and M.L. Cohen Phys Rev B8 5747 (1973)Google Scholar
- 9.A. Baldereschi, Advances in Physics 20 609 (1973)Google Scholar
- 10.G. Filippini, C.M. Gramacciolli, M. Simonetta and G.B. Suffritti, Acta Cryst. A32 259 (1976)Google Scholar
- 11.G. Kalonji, Proc of Workshop on Interfaces’87,Lake Placid, (1987)Google Scholar