Mechanical Properties of B2-NiAl Intermetallic Compound with Gadolinium Addition by First-Principles Calculation

被引：0
|
作者：
Chen L. [1 ]
Li M. [1 ]
Liu Y. [2 ]
机构：
[1] Air Force Institute of Aeronautical Maintenance Technology, Aviation Electromechanical Equipment Maintenance Department, Changsha Aeronautical Vocational and Technical College, Changsha
[2] Hunan Aircraft Maintenance Engineering Technology Research Center, Changsha
来源：
Zhongguo Xitu Xuebao/Journal of the Chinese Rare Earth Society | 2020年 / 38卷 / 04期
关键词：
B[!sub]2[!/sub]-NiAl; Elastic properties; Gadolinium alloying; Pseudopotential plane-wave method; VCA;
D O I：
10.11785/S1000-4343.20200409
中图分类号：
学科分类号：
摘要：
Using the first-principles pseudopotential plane-wave methods based on the density functional theory, the elastic constant C44, Cauchy pressure (C12-C44), elastic modulus E, shear modulus G and their ratio G/B0 of B2-(Ni1-xGdx)Al and B2-Ni(GdxAl1-x) (x=0~1.0%, atom fraction) supercells with or without Ni vacancy or Ni anti-site defect are calculated in the framework of Virtual Crystal Approximation. Either Gd atoms replace Ni atom site or Al atom site in perfect NiAl crystal, the hardness of perfect B2-NiAl crystal can be improved, but the room temperature ductility can not be improved with the increase of Gd alloying concentration. Gd can work in concert with the point defects in B2-NiAl polycrystalline materials to improve the ductility of NiAl materials, replace Al site with Gd atom especially. The above results explained the reason why Gd microalloying is beneficial to improving the room temperature plasticity of NiAl materials in experimental studies. © 2020, Editorial Office of Journal of the Chinese Society of Rare Earths. All right reserved.
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页码：514 / 520
页数：6
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