کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7938942 | 1513185 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure](/preview/png/7938942.png)
چکیده انگلیسی
Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45â¯GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 116, April 2018, Pages 141-150
Journal: Superlattices and Microstructures - Volume 116, April 2018, Pages 141-150
نویسندگان
Z.P. Wang, Q.H. Fang, J. Li, B. Liu,