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

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

Journal Article · Tue Dec 28 00:00:00 EST 2021 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2021.111158· OSTI ID:1865913

Jia, Ting ^[1]; Paudel, Hari P. ^[1]; Senor, David J. ^[2]; Duan, Yuhua ^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

We performed first-principles calculations to study the ³H diffusion in the zirconium hydrides with or without Sn impurity. Our results show that the formation of Zr³H_x becomes preferable as the ³H concentration increases. Based on the most stable configurations of Zr³H_x (x = 0.5, 1.0, 1.5, 2.0), we studied the interstitial ³H diffusion with or without Sn impurity. The results show that the interstitial ³H diffusion becomes less probable in the hydrides with a higher ³H concentration. When introducing a substitutional Sn impurity, the diffusion barriers increase. Therefore, the substitutional Sn in the diffusion pathway hampers the ³H diffusion in Zr hydrides.

View Accepted Manuscript (DOE)

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Security

OSTI ID:: 1865913

Alternate ID(s):: OSTI ID: 1862503

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: 2022 Vol. 203; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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

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