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Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulation

Moore, Elaine A.; Widatallah, Hisham M. and Berry, Frank J. (2002). Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulation. Journal of Physics and Chemistry of Solids, 63(3) pp. 519–523.

DOI (Digital Object Identifier) Link: http://dx.doi.org/10.1016/S0022-3697(01)00190-1
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Abstract

The defect structure of lithiated tin- and titanium-doped alpha-Fe2O3 has been assessed using interatomic potential calculations. Of the models considered for lithiation, a model in which Li+ occupies an interstitial site balanced by the reduction of Fe3+ to Fe2+ on an Fe3+ site was found to be more favourable than the substitution of Li+ on an Fe3+ octahedral site balanced by an O2- vacancy. Insertion of lithium into the interstitial site between adjacent M4+ ions was particularly favourable. The calculated lattice parameters decrease on lithiation as has been observed experimentally.

Item Type: Journal Article
ISSN: 0022-3697
Extra Information: Some of the symbols may not have transferred correctly into this bibliographic record and/or abstract.
Keywords: oxides ceramics defects
Academic Unit/Department: Science > Life, Health and Chemical Sciences
Interdisciplinary Research Centre: Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR)
Biomedical Research Network (BRN)
Item ID: 5563
Depositing User: Users 1688 not found.
Date Deposited: 19 Oct 2006
Last Modified: 07 Mar 2014 13:41
URI: http://oro.open.ac.uk/id/eprint/5563
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