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

Fingerprint

Tin
Defect structures
Titanium
tin
interstitials
titanium
defects
predictions
Lithium
Lattice constants
Vacancies
insertion
lattice parameters
Substitution reactions
simulation
lithium
Ions
substitutes
ions

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation. / Moore, Elaine A.; Widatallah, Hisham M.; Berry, Frank J.

In: Journal of Physics and Chemistry of Solids, Vol. 63, No. 3, 03.2002, p. 519-523.

Research output: Contribution to journalArticle

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