Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation |
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| Authors: | Elaine A Moore Hisham M Widatallah Frank J Berry |
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| Affiliation: | a Department of Chemistry, The Open University, Walton Hall, Milton Keynes MK7 6AA, UK
b Department of Physics, University of Khartoum, P. O. Box 321, Khartoum 11115, Sudan |
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| Abstract: | The defect structure of lithiated tin- and titanium-doped α-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 two adjacent M4+ ions was particularly favourable. The calculated lattice parameters decrease on lithiation as has been observed experimentally. |
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| Keywords: | A. Oxides A. Ceramics D. Defects |
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