Point defects and non-stoichiometry in Li2TiO3

Murphy, Samuel T. and Hine, Nicholas D.M. (2014) Point defects and non-stoichiometry in Li2TiO3. Chemistry of Materials, 26 (4). pp. 1629-1638. ISSN 0897-4756

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Abstract

The intermediate-temperature, monoclinic β-phase of Li 2TiO3 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
Journal or Publication Title:
Chemistry of Materials
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2500/2505
Subjects:
ID Code:
125463
Deposited By:
Deposited On:
24 May 2018 13:08
Refereed?:
Yes
Published?:
Published
Last Modified:
01 Jul 2020 04:38