Tritium adsorption in the lithium vacancy of Li2ZrO3: A first principles study

Kun Li (), Wen Yang, Wei-Hua Wang () and Yong-Tang Li ()
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Kun Li: Shanxi Key Laboratory of Metal, Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, P. R. China
Wen Yang: Shanxi Key Laboratory of Metal, Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, P. R. China
Wei-Hua Wang: #x2020;Department of Electronic Science and Engineering, and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071, P. R. China
Yong-Tang Li: Shanxi Key Laboratory of Metal, Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, P. R. China

International Journal of Modern Physics C (IJMPC), 2018, vol. 29, issue 10, 1-9

Abstract: Tritium adsorption in the irradiation defects of the Li2ZrO3 is a fundamental problem to understand the tritium behavior during the release process. A comprehensive computational study of tritium/helium adsorption in the lithium vacancy of bulk Li2ZrO3 is presented by the density functional theory calculations. The most stable tritium adsorption position has been found and it is determined by the neighboring lithium–oxygen interactions. The results reveal that the intrinsic defect is the lithium vacancy with one electron and it transforms to be the neutral state after a tritium atom is adsorbed. Moreover, helium is adsorbed almost in the center of lithium vacancy without bonding with surrounding oxygen atoms, which could diffuse easily in the bulk Li2ZrO3. Therefore, we predict that the intrinsic Li vacancy tends to adsorb a positive ion T+ other than a neutral T atom. Our results provide theoretical support to understand the T behavior in the Li2ZrO3 crystal.

Keywords: Nuclear materials; Li2ZrO3; tritium adsorption; lithium vacancy; first principles study (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1142/S0129183118501036

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