Computational Materials Science2022，Vol.2035.DOI:10.1016/j.commatsci.2021.111158

First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity

Jia, Ting Paudel, Hari P. Senor, David J. Duan, Yuhua
Computational Materials Science2022，Vol.2035.DOI:10.1016/j.commatsci.2021.111158
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  • NSTL
  • Elsevier

First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity

Jia, Ting 1Paudel, Hari P. 1Senor, David J. 2Duan, Yuhua1
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作者信息

  • 1. United States Dept Energy
  • 2. Pacific Northwest Natl Lab
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Abstract

We performed first-principles calculations to study the H-3 diffusion in the zirconium hydrides with or without Sn impurity. Our results show that the formation of (ZrHx)-H-3 becomes preferable as the H-3 concentration increases. Based on the most stable configurations of (ZrHx)-H-3 (x = 0.5, 1.0, 1.5, 2.0), we studied the interstitial H-3 diffusion with or without Sn impurity. The results show that the interstitial H-3 diffusion becomes less probable in the hydrides with a higher H-3 concentration. When introducing a substitutional Sn impurity, the diffusion barriers increase. Therefore, the substitutional Sn in the diffusion pathway hampers the H-3 diffusion in Zr hydrides.

Key words

Tritium diffusion/Zirconium Hydrides/Substitutional Sn/Density Functional Theory/TOTAL-ENERGY CALCULATIONS/AB-INITIO/HYDROGEN/COEFFICIENTS/POINTS

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN：0927-0256
被引量2
参考文献量20
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