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Defect processes in MgAl2O4 spinel

Research output: Contribution to Journal/MagazineJournal articlepeer-review

  • J. A. Ball
  • S. T. Murphy
  • R. W. Grimes
  • D. Bacorisen
  • R. Smith
  • B. P. Uberuaga
  • K. E. Sickafus
<mark>Journal publication date</mark>06/2008
<mark>Journal</mark>Solid State Sciences
Issue number6
Number of pages8
Pages (from-to)717-724
Publication StatusPublished
<mark>Original language</mark>English
Event99th Bunsen Colloquium on Solid State Reactivity from Macro to Nano - Kloster Eberbach, Germany
Duration: 7/06/20079/07/2007


Conference99th Bunsen Colloquium on Solid State Reactivity from Macro to Nano
CityKloster Eberbach


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.