Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials
Journal Article
·
· Journal of Nuclear Materials
- 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.
- 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
- Alternate ID(s):
- OSTI ID: 1635889
- Report Number(s):
- NETL-PUB-21836
- Journal Information:
- Journal of Nuclear Materials, Vol. 511, Issue C; ISSN 0022-3115
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 15 works
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