The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni–Ni3Al System with Lattice Misfit

doi:10.1016/j.jmst.2014.03.018

J. Mater. Sci. Technol.

The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni–Ni₃Al System with Lattice Misfit

Yuxi Wu¹, Wanglin Zhang¹, Jia Guo¹, Jieshan Hou², Xiuyan Li², Renzhong Huang³, Xiufang Ma¹, Qianfeng Zhang¹

1 Institute of Molecular Engineering and Applied Chemistry, Anhui University of Technology, Ma’anshan 243002, China
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
3 College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, China

Received:2013-10-17 Online:2014-05-15 Published:2014-05-15
Contact: Y. Wu
Supported by:
National Natural Science Foundation of China (Nos. 51001001 and 90922008)

Abstract

Abstract:

The influence of lattice misfit on the occupation behavior and the ductility effect of Zr in Ni–Ni₃Al alloys were explored. It is found in energy analysis that the preferable site of Zr between Ni sublattice and Al sublattice will change under different lattice misfit, however, the Zr prefers to segregate Ni phase rather than Ni₃Al phase in all lattice misfit range, which makes it impossible for Zr to go into Ni₃Al phase to occupy Al sublattice in Ni–Ni₃Al system. Bond order (BO) analysis shows that the localized ductility effect of Zr differs in different region, and the comparison between Zr-free and Zr-doped BO analysis successfully explain the mechanism of the embrittlement of Ni–Ni₃Al alloys and the ductility effect of Zr.

Yuxi Wu, Wanglin Zhang, Jia Guo, Jieshan Hou, Xiuyan Li, Renzhong Huang, Xiufang Ma, Qianfeng Zhang. The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni–Ni₃Al System with Lattice Misfit[J]. J. Mater. Sci. Technol., DOI: 10.1016/j.jmst.2014.03.018.

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The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni–Ni₃Al System with Lattice Misfit

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