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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	The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni-Ni3Al System with Lattice Misfit
	Y. X. Wu; W. L. Zhang; J. Guo; J. S. Hou; X. Y. Li; R. Z. Huang; X. F. Ma; Q. F. Zhang
	2014
发表期刊	Journal of Materials Science & Technology
ISSN	1005-0302
卷号	30 期号:5 页码:517-522
摘要	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.
部门归属	[wu, yuxi ; zhang, wanglin ; guo, jia ; ma, xiufang ; zhang, qianfeng] anhui univ technol, inst mol engn & appl chem, maanshan 243002, peoples r china. [hou, jieshan ; li, xiuyan] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [huang, renzhong] shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china. ; wu, yx (reprint author), anhui univ technol, inst mol engn & appl chem, maanshan 243002, peoples r china. ; yxwu@ahut.edu.cn
关键词	Zirconium Lattice Misfit Occupation Behavior Ductility Embrittlement Grain-boundary Cohesion Environmental Embrittlement Alloying Elements Ni3al Alloy Segregation Strength Fe Recrystallization Deformation Principles
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72939
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. X. Wu,W. L. Zhang,J. Guo,et al. The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni-Ni3Al System with Lattice Misfit[J]. Journal of Materials Science & Technology,2014,30(5):517-522.
APA	Y. X. Wu.,W. L. Zhang.,J. Guo.,J. S. Hou.,X. Y. Li.,...&Q. F. Zhang.(2014).The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni-Ni3Al System with Lattice Misfit.Journal of Materials Science & Technology,30(5),517-522.
MLA	Y. X. Wu,et al."The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni-Ni3Al System with Lattice Misfit".Journal of Materials Science & Technology 30.5(2014):517-522.