کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8000440 | 1516272 | 2015 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
With the help of first principles method based on density functional theory, the structural, elastic, electronic properties and Debye temperature of Ni3Mo binary compound under pressure are investigated. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that Ni3Mo compound is mechanically stable. Elastic properties such as bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio Ï
are calculated by the Voigt-Reuss-Hill method. The results of B/G under various pressures show that proper pressure can improve the ductility of Ni3Mo but excess pressure will make the ductility decrease. In addition, the density of states as a function of pressure is analyzed. The Debye temperature ÎD calculated from elastic constants increases along with the pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 621, 5 February 2015, Pages 383-388
Journal: Journal of Alloys and Compounds - Volume 621, 5 February 2015, Pages 383-388
نویسندگان
Lei Qi, Yuchun Jin, Yuhong Zhao, Xiaomin Yang, Hui Zhao, Peide Han,