کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5454447 | 1514162 | 2017 | 26 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Diffusion and retention of hydrogen in vanadium in presence of Ti and Cr: First-principles investigations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We systemically investigated diffusion and retention of hydrogen (H) in vanadium (V) in presence of Ti/Cr and determined the stability of Hn clusters and Hn-vacancy clusters (n = 1-6) near Cr/Ti using first-principles calculations. H prefers a tetrahedral site near Ti than other interstitial sites. H-Cr interactions have a weak repulsion contrarily H-Ti interactions have a weak attraction. Kinetically, H diffusion barrier decreases towards Ti, while it increases towards Cr. Ti and Cr block H mobility in V alloys. Moreover, Hn Ti clusters are quite stable while HnCr clusters are less stable. Ti enhances H retention by acting as a trapping site for multiple H atoms in similar with vacancy, and a Ti atom can trap at least six H atoms. The stability of H-vacancy-Cr/Ti complexes and vacancy-Cr/Ti trapping for multiple H atoms are discussed. The findings are valuable for understanding the mechanism of H bubble nucleation and H embrittlement under irradiation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 484, February 2017, Pages 276-282
Journal: Journal of Nuclear Materials - Volume 484, February 2017, Pages 276-282
نویسندگان
Pengbo Zhang, Tingting Zou, Jijun Zhao, Pengfei Zheng, Jiming Chen,