کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1810087 | 1525230 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Absorption and adsorption of hydrogen in B2-FeAl: Ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using the density functional theory and the pseudo-potential approach, the behavior of atomic hydrogen in bulk and surface of B2-FeAl was studied. In Al-rich environment without structural defects, the hydrogen atom prefers to stabilize in octahedral site. However, the most favorable double defect cases were hydrogen with Al-vacancy followed by hydrogen with Al-antisite. For the surface case, the obtained results have shown that H was always attracted by (0 0 1) and (1 1 0) surfaces. The diffusion of H to the bulk was predicted to be favorable for (1 1 0) and unfavorable for (0 0 1) Fe-terminated. The behavior of H in B2-FeAl H was highly dependent on the local environment and the surface orientation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 416, 1 May 2013, Pages 1–7
Journal: Physica B: Condensed Matter - Volume 416, 1 May 2013, Pages 1–7
نویسندگان
M. Gallouze, A. Kellou, D. Hamoutene, T. Grosdidier, M. Drir,