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

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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)519-523
Number of pages5
JournalJournal of Physics and Chemistry of Solids
Volume63
Issue number3
DOIs
Publication statusPublished - Mar 2002

Keywords

  • A. Ceramics
  • A. Oxides
  • D. Defects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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