کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8153153 | 1524761 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of YFe2Hx (xâ¯=â¯0-5): A comparison between cubic and orthorhombic phases
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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![عکس صفحه اول مقاله: Theoretical study of YFe2Hx (xâ¯=â¯0-5): A comparison between cubic and orthorhombic phases Theoretical study of YFe2Hx (xâ¯=â¯0-5): A comparison between cubic and orthorhombic phases](/preview/png/8153153.png)
چکیده انگلیسی
The stability of binary intermetallic Laves phase YFe2 and its hydride YFe2Hx (xâ¯=â¯0-5) are studied using first-principles calculation. Accompanied with the analysis of the hydrogen binding energy and the formation enthalpy in various interstitial sites in YFe2Hx, a transition of the stability from cubic to orthorhombic phase is found when hydrogen concentration increases to 1.5H/f.u. It is found that the hydrogen binding energy is very sensitive to the magnetic property of neighboring atoms. To get a further insight of the transition, we take into account external strains, as well as chemical substitution at Y site. It turns out that the transition point can be tuned by strain and chemical bonding.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 460, 15 August 2018, Pages 61-68
Journal: Journal of Magnetism and Magnetic Materials - Volume 460, 15 August 2018, Pages 61-68
نویسندگان
Shu-Rong Yuan, Liuzhang Ouyang, Min Zhu, Yu-Jun Zhao,