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Phys Rev Lett. 2001 Feb 12;86(7):1275-8.

Effect of diffusion on lithium intercalation in titanium dioxide.

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  • 1Department of Applied Physics, Computational Physics, TU Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands.


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.

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