First-principles study of the mechanical properties of ScAl microalloyed by 4d-transition metals

被引：1

作者：

Huang, Shuo ^{[1
]}

Zhang, Chuanhui ^{[1
]}

Li, Ruizi ^{[1
]}

Sun, Jing ^{[1
]}

Shen, Jiang ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China

来源：

MATERIAL SCIENCE AND ADVANCED TECHNOLOGIES IN MANUFACTURING | 2014年 / 852卷

关键词：

First-principles calculations; Elastic properties; ScAl-based alloys; THERMODYNAMIC PROPERTIES; ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; INTERMETALLICS; ALLOYS; ENERGY; AIRE; GAS;

D O I：

10.4028/www.scientific.net/AMR.852.198

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and elastic properties of B2 ScAl doped with Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd elements are studied by using first-principles calculations. The calculated elastic coefficients of pure ScAl are consistent with other theoretical results. The results of elastic constants indicate that all the ScAl-based alloys discussed are mechanically stable. The bulk modulus B, shear modulus G, Young's modulus Y, Pugh ratio B/G and Cauchy pressure (C-12-C-44) are investigated. It is found that the addition of Ru that prefers Al site in ScAl can increase the stiffness of ScAl and improve its ductility.

引用

页码：198 / 202

页数：5

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