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

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

doi:10.1016/S0022-3697(01)00190-1

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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 O^2- 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 language	English
Pages (from-to)	519-523
Number of pages	5
Journal	Journal of Physics and Chemistry of Solids
Volume	63
Issue number	3
DOIs	https://doi.org/10.1016/S0022-3697(01)00190-1
Publication status	Published - Mar 2002
Externally published	Yes

Keywords

A. Ceramics
A. Oxides
D. Defects

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

10.1016/S0022-3697(01)00190-1

Cite this

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

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.",

keywords = "A. Ceramics, A. Oxides, D. Defects",

author = "Moore, {Elaine A.} and Widatallah, {Hisham M.} and Berry, {Frank J.}",

note = "Funding Information: We thank the Gordon Memorial College Trust Fund for financial support to HMW. We thank Julian Gale, Imperial College, London, for supplying a copy of GULP1.2.",

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T1 - Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation

AU - Moore, Elaine A.

AU - Widatallah, Hisham M.

AU - Berry, Frank J.

N1 - Funding Information: We thank the Gordon Memorial College Trust Fund for financial support to HMW. We thank Julian Gale, Imperial College, London, for supplying a copy of GULP1.2.

PY - 2002/3

Y1 - 2002/3

N2 - 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.

AB - 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.

KW - A. Ceramics

KW - A. Oxides

KW - D. Defects

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