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Defect processes in MgAl2O4 spinel |
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| Authors: | JA Ball ST Murphy RW Grimes D Bacorisen R Smith BP Uberuaga KE Sickafus |
| Institution: | aDepartment of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, UK;bDepartment of Mathematical Sciences, Loughborough University, LE11 3TU, UK;cMaterials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA |
| Abstract: | 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 populations 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. |
| Keywords: | Spinel Point defect Defect equilibrium Oxide |
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