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Phase Transformations of Anatase TiO2 on Cation Intercalation from First Principles Simulation.

Published online by Cambridge University Press:  01 February 2011

Marina V. Koudriachova ,
Nicholas M. Harrison  and
Simon W. de Leeuw
Marina V. Koudriachova
Affiliation:
Computational Physics, Dept. of Applied Physics, TU Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands
Nicholas M. Harrison
Affiliation:
Department of Chemistry, Imperial College of Science, Technology and Medicine, London, SW7 2AY, U.K. and CLRC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
Simon W. de Leeuw
Affiliation:
Computational Physics, Dept. of Applied Physics, TU Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands
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Abstract

The phase transformations of anatase on Li-, H- and Na- intercalation are analyzed, for a variety of different insertion concentrations, using first principle calculations. Predicted structures are based on symmetry unconstrained optimization of all internal degrees of freedom and the unit cell shape and volume. The maximum insertion concentrations are determined, the phase stability of the predicted structures examined and the mechanism of the phase transformations discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 731: Symposium W – Modeling and Numerical Simulation of Materials Behavior and Evolution , 2002 , W3.5
Copyright
Copyright © Materials Research Society 2002

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