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The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in NieNi_3Al System with Lattice Misfit

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文摘 The influence of lattice misfit on the occupation behavior and the ductility effect of Zr in Ni-Ni_3Al 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 Ni_3Al phase in all lattice misfit range, which makes it impossible for Zr to go into Ni_3Al phase to occupy Al sublattice in Ni-Ni_3Al 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-Ni_3Al alloys and the ductility effect of Zr.
来源 Journal of Materials Science & Technology ,2014,30(5):517-522 【核心库】
DOI 10.1016/j.jmst.2014.03.018
关键词 Zirconium ; Lattice misfit ; Occupation behavior ; Ductility ; Embrittlement
地址

1. Institute of Molecular Engineering and Applied Chemistry, Anhui University of Technology, Ma’anshan, 243002  

2. Institute of Metal Research, Chinese Academy of Sciences, Shenyang National Laboratory for Materials Science, Shenyang, 110016  

3. College of Physics Science and Technology, Shenyang Normal University, Shenyang, 110034

语种 英文
文献类型 研究性论文
ISSN 1005-0302
学科 金属学与金属工艺
基金 support from the National Natural Science Foundation of China
文献收藏号 CSCD:5148741

参考文献 共 35 共2页

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引证文献 1

1 陈律 W元素对γ-Ni/γ'-Ni_3Al相界断裂功影响的理论计算 兵器材料科学与工程,2020,43(4):99-103
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