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Berry, Frank J.
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Publications (6/6 displayed)
- 2015Synthesis and characterization of novel Ge doped Sr1−yCayFeO3−δ SOFC cathode materialscitations
- 2014Crystallographic and magnetic structure of the perovskite-type compound BaFeO2.5 : unrivaled complexity in oxygen vacancy orderingcitations
- 2013Investigation into the effect of Si doping on the performance of SrFeO3−δ SOFC electrode materialscitations
- 2008Synthesis and structural investigation of a new oxide fluoride of composition Ba2SnO2.5F3·xH2O (x≈0.5)citations
- 2002Tin-, titanium-, and magnesium-doped alpha-Cr2O3: characterisation and rationalisation of the structurescitations
- 2002Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulationcitations
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article
Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulation
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.