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Bulk diffusion in alumina: solving the corundum conundrum

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I will present ab initio determinations of diffusion coefficients for native defects in alumina (Al2O3), which provide resolution to long-standing questions about the nature of transport in corundum-structure materials. I will demonstrate the important role played by aliovalent impurity dopants, which act to “buffer” concentrations of native defects through the formation of clusters of native defects and substitutional impurities, explaining the remarkably small changes in bulk diffusion constants upon aliovalent doping.

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This talk is part of the Electronic Structure Discussion Group series.

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