ملخص
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.
اللغة الأصلية | English |
---|---|
الصفحات (من إلى) | 519-523 |
عدد الصفحات | 5 |
دورية | Journal of Physics and Chemistry of Solids |
مستوى الصوت | 63 |
رقم الإصدار | 3 |
المعرِّفات الرقمية للأشياء | |
حالة النشر | Published - مارس 2002 |
منشور خارجيًا | نعم |
ASJC Scopus subject areas
- ???subjectarea.asjc.1600.1600???
- ???subjectarea.asjc.2500.2500???
- ???subjectarea.asjc.3100.3104???