Effect of Diffusion on Lithium Intercalation in Titanium Dioxide

Marina V. Koudriachova, Nicholas M. Harrison, and Simon W. de Leeuw
Phys. Rev. Lett. 86, 1275 – Published 12 February 2001
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Abstract

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.

  • Received 3 October 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.1275

©2001 American Physical Society

Authors & Affiliations

Marina V. Koudriachova1, Nicholas M. Harrison2,3, and Simon W. de Leeuw1

  • 1Department of Applied Physics, Computational Physics, TU Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands
  • 2Department of Chemistry, Imperial College of Science and Technology, London SW7 2AY, United Kingdom
  • 3and CLRC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom

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Issue

Vol. 86, Iss. 7 — 12 February 2001

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