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Thermodynamics and structure of LixTiS₂ : theory and experiment Dahn, Jeffery Raymond


This thesis describes experimental methods, including in situ X-ray diffraction, especially suited to the study of lithium intercalation systems,and discusses the interpretation of the results obtained in a study of Li[sub=x]TiS₂. A rigid plate and spring model of layered intercalation systems is developed and is used to investigate the role of lattice expansion and elastic energy in layered intercalation compounds. When the elastic energy, calculated using the spring and plate model, is included in the Hamiltonian of a three dimensional lattice gas model for Li[sub=x]TiS₂ good agreement between the experimental results and the theoretical predictions are obtained. Staging, not lithium ordering, is identified as the dominant physical mechanism in Li[sub=x]TiS₂.

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