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Theoretical study of the defect distribution of trivalent cation impurities in MgO

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Abstract

Atomistic simulation techniques have been used to calculate defect energies for a range of trivalent cation impurities in MgO single crystals. From these, values of the association energies have been estimated for impurity-vacancy aggregates ranging in size from simple impurityvacancy monomers, containing one impurity ion, to large clusters containing up to 24 impurity ions. For the MgO:Cr3+ system, these energies have been incorporated in a mass-action analysis and predictions made of the dependence of the equilibrium distribution of defects on temperature and on the nominal concentration of the dopant.

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Authors and Affiliations

  1. Department of Chemistry, Trinity College, Dublin 2, Ireland

    J. C. G. Carroll & J. Corish

  2. The Department of Physics, University of Strathclyde, G4 ONG, Glasgow, UK

    B. Henderson

  3. New Science Group, ICI plc, WA7 4QE, The Heath, Runcorn, Cheshire, UK

    W. C. MacKrodt

Authors
  1. J. C. G. Carroll
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  2. J. Corish
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  3. B. Henderson
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  4. W. C. MacKrodt
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Carroll, J.C.G., Corish, J., Henderson, B. et al. Theoretical study of the defect distribution of trivalent cation impurities in MgO. J Mater Sci 23, 2824–2836 (1988). https://doi.org/10.1007/BF00547457

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  • DOI: https://doi.org/10.1007/BF00547457

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