کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9818389 | 1518780 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
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چکیده انگلیسی
The stability and mobility of self-interstitials and small interstitial clusters, In, in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) ã1 1 0ã dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The ã1 1 1ã orientation of the dumbbells becomes energetically more favourable for I5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of ã1 0 0ã loops, observed experimentally in α-Fe is discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 228, Issues 1â4, January 2005, Pages 92-99
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 228, Issues 1â4, January 2005, Pages 92-99
نویسندگان
F. Willaime, C.C. Fu, M.C. Marinica, J. Dalla Torre,