کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8042801 | 1518714 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synergetic effect of H and He with vacancy in vanadium solid from first-principles simulations
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
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چکیده انگلیسی
Using first-principles calculations, we investigate the stability and energetics of H-He-vacancy complexes and He-He/He-H/H-H interactions in bulk vanadium to explore the synergetic effect of H and He impurities with vacancy. Inside vacancy space, He prefers to occupy octahedral site rather than vacancy center, different from of the cases of bcc Fe and W. Equilibrium He-H (2.33Â Ã
) and H-H (2.45Â Ã
) distances in the vacancy are longer than He-He distance (1.75Â Ã
) and they exhibit a weak attraction. One He-vacancy complex can trap up to five H atoms and the stable configurations with different amount of trapped H atoms are discussed in details. If a He atom occupies vacancy center, formation of H2 molecule in the He-vacancy complex is almost impossible. Moreover, formation energy of a new vacancy around the H-He-vacancy complex does not remarkably reduce with increasing number of H atoms. We thus suggest that creation of a new vacancy around the He-complex via H aggregation is thermodynamically difficult.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 303, 15 May 2013, Pages 75-80
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 303, 15 May 2013, Pages 75-80
نویسندگان
Pengbo Zhang, Ruihuan Li, Jijun Zhao, Bin Wen,