کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1611107 | 1516289 | 2014 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanical and thermodynamic properties of α-UH3 under pressure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
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چکیده انگلیسی
The mechanical and thermodynamic properties of α-UH3 under pressure have been examined by first-principles pseudopotential plane-wave calculations based on the density functional theory. In order to describe the strong on-site Coulomb repulsion among the localized 5f electrons, the generalized gradient approximation and local density approximation plus a Hubbard parameter (GGA + U and LDA + U) formalisms have been adopted for the exchange correlation term. The pressure evolution of elastic constants of α-UH3 has been revealed, and α-UH3 is found to be mechanically stable at least up to 20 GPa. Under pressure, the low-frequency vibration modes of α-UH3 change slightly, while the high-frequency vibration modes shift upward. Our study is expected to facilitate the understanding of uranium hydrides and their applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 604, 15 August 2014, Pages 171-174
Journal: Journal of Alloys and Compounds - Volume 604, 15 August 2014, Pages 171-174
نویسندگان
Chao Zhang, Hong Jiang, Hong-Liang Shi, Guo-Hua Zhong, Yue-Hua Su,