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
收藏
页码：198 / 202
页数：5
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