Moore, Elaine A.; Widatallah, Hisham M. and Berry, Frank J.
|DOI (Digital Object Identifier) Link:||http://dx.doi.org/10.1016/S0022-3697(01)00190-1|
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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|
|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)
|Depositing User:||Users 1688 not found.|
|Date Deposited:||19 Oct 2006|
|Last Modified:||07 Mar 2014 13:41|
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