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Defect Behaviour in Oxides

Published online by Cambridge University Press:  25 February 2011

A. N. Cormack ,
C. R. A. Catlow ,
G. V. Lewis  and
C. M. Freeman
C. R. A. Catlow
Affiliation:
Department of Chemistry, University of Keele, Keele, Staffs, ST5 5BG U.K.
G. V. Lewis
Affiliation:
Department of Chemistry, University College London, 20 Gordon St., London WC1H OAJ U.K.
C. M. Freeman
Affiliation:
Department of Chemistry, University of Keele, Keele, Staffs, ST5 5BG U.K.
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Abstract

We describe computer-based atomistic simulation studies of defect behaviour in oxides. In illustrating the value of the technique, contact with experiment is discussed through comparison with measured energies of ion migration and other energies. Since the success of these methods is dependent on the extent to which the interatomic potentials used provide a realistic model of the material, consideration is given to transferability of potentials, especially to tenary compounds where the widely adopted practice of fitting potential parameters to available crystal data is not feasible. Our principal examples will include ionic conductivity in gadolinium zirconate, electronic defect properties of BaTiO3 and grossly nonstoichiometric rutile.

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References

REFERENCES

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