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

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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.

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ACKNOWLEDGMENTS

This work was sponsored by the National Natural Science Foundation of China (No. 61762045), the Science and Technology Key Project of Jiangxi Provincial Department of Education (GJJ151146), the Natural Sciences Project of Jiangxi Science and Technology Department (20151BBE50079), and the Patent Transformation Project of Intellectual Property Office of Jiangxi Province (the application and popularization of the digital method to distinguish the direction of rotation photoelectric encoder in identification).

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  1. Department of Mechanical Engineering, Jiangxi University of Technology, Nanchang, 330098, China

    Jiang Diyou, Xue Li, Huang Xuemei, Wang Tao & Hu Jianfeng

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  1. Jiang Diyou
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Correspondence to Hu Jianfeng.

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Diyou, J., Li, X., Xuemei, H. et al. Effect of Zr additions on crystal structures and mechanical properties of binary W–Zr alloys: A first-principles study. Journal of Materials Research 34, 290–300 (2019). https://doi.org/10.1557/jmr.2018.426

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