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Oxygen Ion and Proton Transport in Mixed Metal Oxides

Published online by Cambridge University Press:  10 February 2011

M. Saiful Islam*
Department of Chemistry, University of Surrey, Guildford GU2 5XH,
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Computational techniques are now well established tools in the study of structural properties and transport mechanisms in solid state ionic materials. This paper will highlight recent developments of such methods, with a strong emphasis on their use in the elucidation of ion diffusion mechanisms or pathways at the atomic level. In particular, contemporary work will be illustrated by accounts of calculations on oxygen ion and proton conduction in LaMO3 perovskite-type oxides, which find use in various electrochemical applications. We have used atomistic simulation, molecular dynamics (MD) and ab initio techniques to provide fresh insight as to their defect and ion diffusion properties.

Research Article
Copyright © Materials Research Society 1998

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