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.
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 |
| Item ID: |
5563 |
| Depositing User: |
Users 1688 not found. |
| Date Deposited: |
19 Oct 2006 |
| Last Modified: |
02 Dec 2010 19:54 |
| URI: |
http://oro.open.ac.uk/id/eprint/5563 |
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