کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1799729 | 1524866 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of N distribution on elastic and electronic properties of hexagonal ε-Fe6Nx by first-principles calculations
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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
In this paper, the effect of N distribution on the elastic and electronic properties of hexagonal ε-Fe6Nx (x=1, 2, and 3) phases is studied by first-principles calculations. The calculated formation energies of ε-Fe6Nx phases decrease with the increasing distance between the N atoms, which demonstrates that the interaction between the interstitial N atoms is of repulsive nature. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, Young's modulus (E), Poisson's ratios (v) of ε-Fe6Nx phases are obtained, which are important parameters for the crystal materials and surface coatings. The more stable interstitial conifiguration enables the ε-Fe6Nx phases to possess higher B, G and E. Densities of states are given for all the configurations of ε-Fe6Nx phases to discuss the origins of the variations of energetic stability and elastic properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 354, March 2014, Pages 200-204
Journal: Journal of Magnetism and Magnetic Materials - Volume 354, March 2014, Pages 200-204
نویسندگان
H.T. Chen, M.F. Yan, Y. You,