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

Published online by Cambridge University Press:  31 January 2011

Hui-Yuan Wang ,
Wen-Ping Si ,
Shi-Long Li ,
Nan Zhang  and
Qi-Chuan Jiang
Hui-Yuan Wang
Affiliation:
Key Laboratory of Automobile Materials of Ministry of Education and Department of Materials Science and Engineering, Jilin University, Changchun 130025, People's Republic of China
Wen-Ping Si
Affiliation:
Key Laboratory of Automobile Materials of Ministry of Education and Department of Materials Science and Engineering, Jilin University, Changchun 130025, People's Republic of China
Shi-Long Li
Affiliation:
Key Laboratory of Automobile Materials of Ministry of Education and Department of Materials Science and Engineering, Jilin University, Changchun 130025, People's Republic of China
Nan Zhang
Affiliation:
Key Laboratory of Automobile Materials of Ministry of Education and Department of Materials Science and Engineering, Jilin University, Changchun 130025, People's Republic of China
Qi-Chuan Jiang*
Affiliation:
Key Laboratory of Automobile Materials of Ministry of Education and Department of Materials Science and Engineering, Jilin University, Changchun 130025, People's Republic of China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

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 Me4d–Me4d antibonding and the strengthened Me4d–Si bonding in the solids.

Keywords

Elastic PropertiesElectronic StructureBonding
Type
Articles
Information
Journal of Materials Research , Volume 25 , Issue 12 , December 2010 , pp. 2317 - 2324
Copyright
Copyright © Materials Research Society 2010

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