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The segregation of calcium ions at the surface of magnesium oxide: theory and calculation

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Abstract

Atomistic simulation methods have been used to calculate the energetics of substitution and segregation of calcium ions near and at the {001} and {110}¦ surfaces of magnesium oxide at thermal equilibrium. Defect clusters and complete planes of segregating ions have been considered, thereby including impurity-impurity interaction terms. Calculated enthalpies of segregation of −0.42 and −0.78 eV, derived from different interatomic potentials, are in good agreement with the experimental heat of segregation of −0.78±0.22 eV reported recently by Wynblatt and McCune. A simple statistical mechanical theory leads to an Arrhenius expression for large crystals and the deviation from this behaviour expected in microcrystallites.

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Authors and Affiliations

  1. New Science Group, ICI PLC, PO Box 11, The Heath, Runcorn, Cheshire, UK

    E. A. Colbourn & W. C. MacKrodt

  2. Theoretical Physics Division, AERE Harwell, Oxon, UK

    P. W. Tasker

Authors
  1. E. A. Colbourn
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  2. W. C. MacKrodt
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  3. P. W. Tasker
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Colbourn, E.A., MacKrodt, W.C. & Tasker, P.W. The segregation of calcium ions at the surface of magnesium oxide: theory and calculation. J Mater Sci 18, 1917–1924 (1983). https://doi.org/10.1007/BF00554983

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  • DOI: https://doi.org/10.1007/BF00554983

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