Investigations of the mechanical properties of the Zr8Ti8 random alloy

Sunchao Huang, Xiaoli Zhang, Yongsheng Zhang, Songjun Hou, Xiaoyu Yangi and Zhi Zeng
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Sunchao Huang: School of Physics and Material Science, Anhui University, Hefei 230601, P. R. China†Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031, P. R. China
Xiaoli Zhang: #x2020;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031, P. R. China
Yongsheng Zhang: #x2020;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031, P. R. China‡University of Science and Technology of China, Hefei 230026, P. R. China
Songjun Hou: #x2020;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031, P. R. China
Xiaoyu Yangi: #xA7;Computer Network Information Center (CNIC), Chinese Academy of Science, Beijing 100190 P. O. Box 349, P. R. China
Zhi Zeng: #x2020;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031, P. R. China‡University of Science and Technology of China, Hefei 230026, P. R. China

International Journal of Modern Physics C (IJMPC), 2016, vol. 27, issue 07, 1-12

Abstract: The mechanical property of alloys plays a vital role in applications. In order to probe the mechanical property of the Zr–Ti alloy, we have successfully generated a 16-atom special quasi-random structure (SQS) at concentration 0.5 for the Zr–Ti alloy (Zr8Ti8) with supercell (2×2×2) based on the hcp Bravais cell, which has the same shape with the hcp Bravais cell. Such an SQS can be used as a good template at the 0.5 concentration of all binary hcp random alloys as the initial step for the further description of their alloy properties. Our calculated bulk modulus of Zr8Ti8 is 101.7GPa, falling within the region for the extreme two constituents (B0Zr< B0Zr8Ti8< B0Ti). Obtained B∕G of Zr8Ti8 (3.60) is significantly larger than those of Zr (2.75) and Ti (2.64), which means that the ductility of Zr8Ti8 alloy is better than those of its constituents. The maximum Cauchy stress of Zr8Ti8 is 20.53GPa at strain (ε)=0.43 in [0001] direction. In addition, this SQS template for Zr8Ti8 has been proved to be mechanically stable.

Keywords: Random alloys; SQS template; bulk modulus; elastic constants; ideal strengths (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1142/S0129183116500765

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