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First-principles study of hydrogen capacity in Li2TiO3 crystal.
- Source :
-
International Journal of Modern Physics C: Computational Physics & Physical Computation . Aug2024, Vol. 35 Issue 8, p1-16. 16p. - Publication Year :
- 2024
-
Abstract
- Understanding the hydrogen (H) capacity, which represents the tritium capacity in Li2TiO3 crystal has become an important aspect of the tritium release process of nuclear fusion. In this work, a systematic density-functional-theory (DFT) study is performed to investigate the trapping and accumulation of H in Li2TiO3 crystal. In perfect crystal, the H adsorption properties are investigated and the maximum number of trapped H atoms are obtained. In the defect models, by calculating the trapping energy and Bader charge, we find that a Li vacancy can capture four H atoms while the capacity of a Ti vacancy is seven and then other H atoms tend to be trapped by interstitial sites outside the vacancy. Then the H capacity both inside and outside the vacancy in the defect models is studied and analyzed. According to our calculations, crystals containing a vacancy present stronger H trapping abilities than perfect crystals, especially for the crystal with a Ti vacancy. In addition, the increase of H atoms in the vacancy facilitates the formation of the neighboring vacancy so that more H atoms can be accommodated in the crystal with vacancy. Our results reveal the H capacity of different Li2TiO3 models, which provide theoretical support for related tritium release experiments. [ABSTRACT FROM AUTHOR]
- Subjects :
- *TRITIUM
*VACANCIES in crystals
*NUCLEAR fusion
*CRYSTALS
*HYDROGEN
Subjects
Details
- Language :
- English
- ISSN :
- 01291831
- Volume :
- 35
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- International Journal of Modern Physics C: Computational Physics & Physical Computation
- Publication Type :
- Academic Journal
- Accession number :
- 178116997
- Full Text :
- https://doi.org/10.1142/S0129183124500967