کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5447629 | 1511760 | 2018 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, elastic and anisotropic properties of CuZr from first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A systematic investigation on the structural, elastic and anisotropic properties of B19Ⲡmartensite CuZr is conducted using first principles calculations based on density-functional theory. Through geometry optimization, we observed an obvious structure change featuring a variation of the monoclinic angle β which shifts B19ⲠCuZr to a B33 type. In addition, the independent elastic constants of CuZr are determined by the stress-strain method, further enabling predictions of their Cauchy pressure, mechanical stability, anisotropic factor and Debye temperatures. Their anisotropic characters of linear compressibility, Young's modulus and shear modulus are analyzed in details by constructing three-dimensional models.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 203, 1 January 2018, Pages 166-172
Journal: Materials Chemistry and Physics - Volume 203, 1 January 2018, Pages 166-172
نویسندگان
Guohui Yi, Xinyu Zhang, Jinliang Ning, Jiaqian Qin, Xiaowei Sun, Qin Jing, Mingzhen Ma, Riping Liu,