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Application de la Théorie de la Fonctionnelle de la Densité à la modélisation de la diffusion de l'ion oxygène dans des électrolytes solides modèles et des conducteurs mixtes

Abstract : This modeling work constitutes one of the first attempts of exploitation of both Density Functional Theory and topological analysis of the electron density in order to account for diffusion phenomena in oxide ionic conductors at the microscopic scale. The as developed methodology enables to get the different factors likely to govern atomic transport process : steric constraint effects (locally and at the lattice parameter scale), atoms polarizability, charge transfers, relaxation in the vicinity of the point defects, chemical bonding, .... This approach has been applied to the study of oxygen transport in different model solid electrolytes (ceria and thoria) and in the mixed conductor La2NiO4+d. Beyond theoretical considerations this thesis has enabled to initiate an experimental approach of this process at the microscopic scale on the basis of a 17O NMR study.
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Submitted on : Friday, October 28, 2005 - 5:27:50 PM
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Christine Frayret. Application de la Théorie de la Fonctionnelle de la Densité à la modélisation de la diffusion de l'ion oxygène dans des électrolytes solides modèles et des conducteurs mixtes. Matériaux. Université Sciences et Technologies - Bordeaux I, 2004. Français. ⟨tel-00010824⟩

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