Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation

Elaine A. Moore*, Hisham M. Widatallah, Frank J. Berry

*المؤلف المقابل لهذا العمل

نتاج البحث: المساهمة في مجلةمراجعة النظراء

8 اقتباسات (Scopus)

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 الأصليةEnglish
الصفحات (من إلى)519-523
عدد الصفحات5
دوريةJournal of Physics and Chemistry of Solids
مستوى الصوت63
رقم الإصدار3
المعرِّفات الرقمية للأشياء
حالة النشرPublished - مارس 2002
منشور خارجيًانعم

ASJC Scopus subject areas

  • ???subjectarea.asjc.1600???
  • ???subjectarea.asjc.2500???
  • ???subjectarea.asjc.3100.3104???

بصمة

أدرس بدقة موضوعات البحث “Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation'. فهما يشكلان معًا بصمة فريدة.

قم بذكر هذا