کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11006994 | 1514136 | 2018 | 29 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of neon on the hydrogen behaviors in tungsten: AÂ first-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
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چکیده انگلیسی
Seeding the impurity elements in W can affect the H behaviors. The effect of Ne on H behaviors in W bulk and W (110) surface has been investigated with the first-principles density functional theory (DFT) calculations in the present paper. It is found that the interactions between the interstitial Ne and H are attractive in bulk W. Ne atom can reduce the binding energies for H in the vacancy and divacancy, and the binding energies decrease linearly with the ratio of Ne and vacancy. In the W (110) surface without vacancy, the threefold hollow site is the most preferable site for H adsorption; Ne atom cannot be adsorbed on the W surface and in the subsurface because of the weak interaction. The substitutional Ne in subsurface can impede H absorption, and increase the diffusion barrier for H from the surface into subsurface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 510, November 2018, Pages 492-498
Journal: Journal of Nuclear Materials - Volume 510, November 2018, Pages 492-498
نویسندگان
Guangdong Liu, Shifang Xiao, Hong-Bo Zhou, Zhixiao Liu, Wangyu Hu, Fei Gao, Huiqiu Deng,