کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562970 | 999601 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigations on electronic and elastic properties of YX (X = N, P, As and Sb) under high pressure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
An investigation on electronic and elastic properties of YX (X = N, P, As and Sb) under high pressure is conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of these compounds is from the NaCl-type (B1) to the CsCl-type (B2) structure. The calculated lattice constants, bulk modulus and transition pressures are reported, which are in good agreement with the available experimental results and the previous theoretical data. In addition, Debye temperatures of these compounds are determined for the first time.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 48, Issue 1, March 2010, Pages 59–64
Journal: Computational Materials Science - Volume 48, Issue 1, March 2010, Pages 59–64
نویسندگان
Aimin Hao, Xiaocui Yang, Xiaoyu Wang, Ruomeng Yu, Xin Liu, Wei Xin, Riping Liu,