کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5351888 | 1503676 | 2014 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigations on the electronic properties and stabilities of low-index surfaces of L12-Al3Sc intermetallic
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The structures, electronic properties, and surface energies of low-index surfaces of L12-Al3Sc intermetallic were studied systematically by the first-principles calculations based on density functional theory. The calculated results show that the relaxations are mainly localized within the outermost layer and the second layer, and charge density falls toward the vacuum region greatly. Some surfaces of L12-Al3Sc exhibited significant oscillatory geometric relaxation and anti-symmetric relaxation characteristics. The calculated surface energies of stoichiometric surfaces are independent on chemical potential of Al atom, while surface energies of non-stoichiometric surfaces are correlated with the chemical potential. It is found that (1Â 1Â 1) surface and AlSc-terminated (1Â 0Â 0) surface are thermodynamically stable than other surfaces in a wide range of Al chemical potential.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 288, 1 January 2014, Pages 609-618
Journal: Applied Surface Science - Volume 288, 1 January 2014, Pages 609-618
نویسندگان
S.P. Sun, X.P. Li, H.J. Wang, H.F. Jiang, W.N. Lei, Y. Jiang, D.Q. Yi,