Defect processes in MgAl2O4 spinel

Ball, J. A. and Murphy, S. T. and Grimes, R. W. and Bacorisen, D. and Smith, R. and Uberuaga, B. P. and Sickafus, K. E. (2008) Defect processes in MgAl2O4 spinel. Solid State Sciences, 10 (6). pp. 717-724. ISSN 1293-2558

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In perfect normal MgAl2O4 spinel the Mg2+ ions occupy tetrahedral 8a sites and Al3+ ions occupy octahedral 16d sites. In reality some cations are exchanged between the cation sublattices forming pairs of antisite defects and thus a degree of "inversion". Here atomic simulation is used to investigate the influence that antisite defects have on the population's of other intrinsic defects, those associated with Schottky and Frenkel reactions. One consequence is that the total magnesium interstitial concentration is increased substantially over the aluminium interstitial concentration and the magnesium vacancy concentration is increased over the aluminium vacancy concentration but to a much smaller extent. The split structures of isolated interstitial defects and the stability of various defect clusters are also discussed. (c) 2007 Elsevier Masson SAS. All rights reserved.

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Solid State Sciences
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24 May 2018 12:18
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22 Nov 2022 05:56