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Point Defects and Non-stoichiometry in Li2TiO3
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Murphy, Samuel T. and Hine, Nicholas (2014) Point Defects and Non-stoichiometry in Li2TiO3. Chemistry of Materials, 26 (4). pp. 1629-1638. doi:10.1021/cm4038473 ISSN 0897-4756.
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Official URL: http://dx.doi.org/10.1021/cm4038473
Abstract
The intermediate-temperature, monoclinic β-phase of Li2TiO3 shows a stoichiometry range from 47 to 51.5 mol % TiO2. This broad stoichiometric range may be exploited for industrial applications, such as breeder material in a fusion reactor or a microwave dielectric. Here, density functional theory is employed to calculate formation energies for the intrinsic defect species, allowing the identification of the mechanisms responsible for accommodating both excess Li2O and TiO2 across a wide range of temperatures and oxygen partial pressures. The results predict that while the exact mode of accommodating non-stoichiometry depends on factors such as the temperature and oxygen partial pressure, cation disorder plays a major role in the incorporation of non-stoichiometry and that oxygen defects are of relatively minor importance.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | Chemistry of Materials | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 0897-4756 | ||||
Official Date: | 2014 | ||||
Dates: |
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Volume: | 26 | ||||
Number: | 4 | ||||
Page Range: | pp. 1629-1638 | ||||
DOI: | 10.1021/cm4038473 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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