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Title: 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:
ORCiD logo [1];  [1];  [1];  [1];  [2]; ORCiD logo [1]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
  2. 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 = {2018},
month = {9}
}

Journal Article:

Citation Metrics:
Cited by: 3 works
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Figures / Tables:

Figure 1 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 » polyhedra are the Al, Zr and Ti metal cations (with dark blue for the M site in the $γ$-LiAlO2 and Li2ZrO3 case and with both light and dark blue for different Ti sites in the case of Li2TiO3).« less

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