Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials
Abstract
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.
- Authors:
-
[1];
[1]
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1509711
- Alternate Identifier(s):
- OSTI ID: 1635889
- Report Number(s):
- NETL-PUB-21836
Journal ID: ISSN 0022-3115
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Nuclear Materials
- Additional Journal Information:
- Journal Volume: 511; Journal Issue: C; Journal ID: ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Lee, Yueh -Lin, Holber, Jamie, Paudel, Hari P., Sorescu, Dan C., Senor, David J., and Duan, Yuhua. Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials. United States: N. p., 2018.
Web. doi:10.1016/j.jnucmat.2018.09.030.
Lee, Yueh -Lin, Holber, Jamie, Paudel, Hari P., Sorescu, Dan C., Senor, David J., & Duan, Yuhua. Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials. United States. https://doi.org/10.1016/j.jnucmat.2018.09.030
Lee, Yueh -Lin, Holber, Jamie, Paudel, Hari P., Sorescu, Dan C., Senor, David J., and Duan, Yuhua. Wed .
"Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials". United States. https://doi.org/10.1016/j.jnucmat.2018.09.030. https://www.osti.gov/servlets/purl/1509711.
@article{osti_1509711,
title = {Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials},
author = {Lee, Yueh -Lin and Holber, Jamie and Paudel, Hari P. and Sorescu, Dan C. and Senor, David J. and Duan, Yuhua},
abstractNote = {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.},
doi = {10.1016/j.jnucmat.2018.09.030},
journal = {Journal of Nuclear Materials},
number = C,
volume = 511,
place = {United States},
year = {Wed Sep 19 00:00:00 EDT 2018},
month = {Wed Sep 19 00:00:00 EDT 2018}
}
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Figures / Tables:
Figure 1: The crystal structures of (a) $γ$-LiAlO2, (b) Li2ZrO3, and (c) Li2TiO3 phases investigated in this work. Symmetry distinct Li and O sites labeled with different superscripts are presented in green (light, dark, and olive) and red (light, dark, and magenta) color, respectively. Blue atoms in the center ofmore »
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