First-principles calculations of transition elements interaction with hydrogen in vanadium

Mingliang Wei,Xing Wang,Pengbo Zhang,Jijun Zhao,Pengfei Zheng,Jiming Chen

Journal of Nuclear Materials（2022）

引用 3|浏览3

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摘要

•We study the interactions of h with 26 substitutional atoms in 3d/4d/5d.•The early 3d/4d/5d solutes are attractive with interstitial h.•Sc/Y/Zr/La/Hf significantly reduce the h diffusivity, while other elements have little effect on the h diffusivity.•Most of TEs can increase the stability of TE-vacancy-H clusters.

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关键词

Vanadium alloys,Hydrogen,Transition elements,Vacancies,First-principles calculations

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