First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr

被引：20
|
作者：
Wang, Hui-Yuan
Si, Wen-Ping
Li, Shi-Long
Zhang, Nan
Jiang, Qi-Chuan [1 ]
机构：
[1] Jilin Univ, Minist Educ, Key Lab Automobile Mat, Changchun 130025, Peoples R China
来源：
JOURNAL OF MATERIALS RESEARCH | 2010年 / 25卷 / 12期
基金：
中国国家自然科学基金;
关键词：
TITANIUM SILICIDES; MICROSTRUCTURE; COMPOSITES; BEHAVIOR; ALLOYS;
D O I：
10.1557/JMR.2010.0293
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations Furthermore, using the Voigt-Reuss-Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young's modulus E Among these four substitutions, the V, Nb, and Cr substitutions can improve the ductility of Ti5Si3 effectively, while Zr substitution has little effect on the elastic properties of Ti5Si3 The elastic property variations of Ti5Si3 due to different substitutions are found to be correlated with the Me-4d-Me-4d antibonding and the strengthened Me-4d-Si bonding in the solids
引用
收藏
页码：2317 / 2324
页数：8
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