Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials

Lee, Yueh -Lin; Holber, Jamie; Paudel, Hari P.; Sorescu, Dan C.; Senor, David J.; Duan, Yuhua

doi:10.1016/j.jnucmat.2018.09.030

Title: Density functional theory study of the point defect energetics in γ-LiAlO₂, Li₂ZrO₃ and Li₂TiO₃ materials

Journal Article · 19 September 2018 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2018.09.030 · OSTI ID:1509711

^[1]; Holber, Jamie ^[1]; Paudel, Hari P. ^[1]; Sorescu, Dan C. ^[1]; Senor, David J. ^[2];

^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

The defect energetics in γ-LiAlO₂, Li₂TiO₃, and Li₂ZrO₃ materials used in tritium-producing burnable absorber rods and fusion solid breeder applications was investigated using density functional theory calculations. Here, a comprehensive analysis of the charged defects was performed for cation and anion vacancies, interstitials, antisite defects, and ³H interstitial and substitutional defects to understand the defect structures at different charge states and their stability as a function of the electron chemical potential across the electronic band gap of crystals at operating temperature and oxygen partial pressure conditions.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

OSTI ID:: 1509711

Report Number(s):: NETL-PUB-21836

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: C Vol. 511; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Density functional theory study of the point defect energetics in γ-LiAlO₂, Li₂ZrO₃ and Li₂TiO₃ materials