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Effect of Zr additions on crystal structures and mechanical properties of binary W–Zr alloys: A first-principles study

Published online by Cambridge University Press:  19 November 2018

Jiang Diyou Open the ORCID record for Jiang Diyou [Opens in a new window] ,
Xue Li ,
Huang Xuemei ,
Wang Tao  and
Hu Jianfeng
Jiang Diyou
Affiliation:
Department of Mechanical Engineering, Jiangxi University of Technology, Nanchang 330098, China
Xue Li
Affiliation:
Department of Mechanical Engineering, Jiangxi University of Technology, Nanchang 330098, China
Huang Xuemei
Affiliation:
Department of Mechanical Engineering, Jiangxi University of Technology, Nanchang 330098, China
Wang Tao
Affiliation:
Department of Mechanical Engineering, Jiangxi University of Technology, Nanchang 330098, China
Hu Jianfeng*
Affiliation:
Department of Mechanical Engineering, Jiangxi University of Technology, Nanchang 330098, China
*
a)Address all correspondence to this author. e-mail: huguess211@hotmail.com
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Abstract

The effect of zirconium alloying on the crystal structures and mechanical properties of binary tungsten–zirconium alloys is investigated in this study using the first-principles method. Firstly, we investigate the cell volumes, lattice constants, and formation energies of binary W1−xZrx (x = 0, 0.0625, 0.125, 0.1875, 0.25, and 0.5) alloys. It is shown that binary tungsten–zirconium alloys maintain BCC structures. When the concentration of zirconium atoms is lower than 12.5%, the structures of binary tungsten–zirconium alloys can be thermodynamically stable. The elastic constants of binary tungsten–zirconium alloys are calculated based on the optimized atomic lattice. Then, the elastic modulus and other mechanical parameters are deduced according to the relevant formulas. It is shown that the mechanical strength of binary tungsten–zirconium alloy decreases with an increasing concentration of zirconium atoms, which is lower than the mechanical strength of pure tungsten metal. However, the mechanical strength of binary tungsten–zirconium alloys is higher than that of pure zirconium metal. In addition, zirconium alloying can be effective in improving the ductility of pure tungsten metal.

Keywords

W–Zr alloysplasma facing materialsformation energycrystal structuresmechanical propertiesfirst-principles method
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 2 , 28 January 2019 , pp. 290 - 300
Copyright
Copyright © Materials Research Society 2018 

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