Abstract
ABSTRACTComputational 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.
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