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Issue 14, 2017, Issue in Progress
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Diffusion of tellurium at nickel grain boundaries: a first-principles study

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Abstract

The knowledge of the behavior of Te in nickel grain boundaries (GB) is of significant importance for the application of nickel alloys in molten salt reactors. The atomic structures, stabilities, segregation behaviors and diffusion barriers of Te are studied for the bulk, surfaces and four kinds of GBs of nickel. Our first-principles calculations indicate the segregation of Te is most favorable at Σ = 5 (021) GB and the weakest at Σ = 3 (111) GB. The diffusion barriers of Te increase in sequence: Σ = 11 (11[3 with combining macron]), Σ = 9 (221), Σ = 3 (111) and Σ = 5 (021). The calculated diffusion barrier of Te on Σ = 11 (11[3 with combining macron]) is 0.35 eV lower than in the bulk, indicating a fast diffusion of Te along this GB. We also consider the effect of strain on the diffusion and find it to be sensitive to the different GB types. When the tensile strain is up to 4%, the diffusion barriers of Te are lowered by 0.51 eV and 0.15 eV for Σ = 5 (021) and Σ = 11 (11[3 with combining macron]), respectively. In contrast, this effect for Σ = 3 (111) is negligible.

Graphical abstract: Diffusion of tellurium at nickel grain boundaries: a first-principles study

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Publication details

The article was received on 20 Dec 2016, accepted on 19 Jan 2017 and first published on 24 Jan 2017


Article type: Paper
DOI: 10.1039/C6RA28435C
Citation: RSC Adv., 2017,7, 8421-8428
  • Open access: Creative Commons BY license
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    Diffusion of tellurium at nickel grain boundaries: a first-principles study

    C. Y. Wang, H. Han, D. Wickramaratne, W. Zhang, H. Wang, X. X. Ye, Y. L. Guo, K. Shao and P. Huai, RSC Adv., 2017, 7, 8421
    DOI: 10.1039/C6RA28435C

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