Effect of diffusion on lithium intercalation in titanium dioxide

A new model of Li intercalation into rutile and anatase structured titania has been developed from first principles calculations. The model includes both thermodynamic and kinetic effects and explains the observed differences in intercalation behavior and their temperature dependence. The important...

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Bibliographic Details
Published in:Physical review letters 2001-02, Vol.86 (7), p.1275-1278
Main Authors: Koudriachova, M V, Harrison, N M, de Leeuw, S W
Format: Article
Language:English
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Summary:A new model of Li intercalation into rutile and anatase structured titania has been developed from first principles calculations. The model includes both thermodynamic and kinetic effects and explains the observed differences in intercalation behavior and their temperature dependence. The important role of strong local deformations of the lattice and elastic screening of interlithium interactions is demonstrated. In addition, a new phase of LiTiO2 is reported.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.86.1275