First-Principles Study on the Effect of Cu on Nb Segregation in Inconel 718 Alloy

doi:10.11900/0412.1961.2020.00495

	First-Principles Study on the Effect of Cu on Nb Segregation in Inconel 718 Alloy
	Li Yamin; Zhang Yaoyao; Zhao Wang; Zhou Shengrui; Liu Hongjun
	2022-02
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	58 期号:2 页码:241-249
摘要	Inconel 718 alloy is an Fe-Ni based superalloy precipitation-strengthened by gamma '' phase (Ni3Nb) and.' phase (Ni-3(AlTi)). It has been widely used in aviation, energy, chemicals, and other fields because of its outstanding mechanical properties, resistance to high-temperature oxidation, and corrosion resistance. Because the mechanical properties of Inconel 718 alloy are primarily determined by the gamma '' precipitates, Nb becomes one of the most important alloying elements. Due to the high content, large atomic radius, and small partition coefficient of Nb, Nb segregation occurs easily during the solidification process of casting, welding, and laser cladding. The segregation drastically degrades mechanical properties and increases the difficulty of subsequent heat treatment. The composition of Inconel 718 alloy comprises many elements, and some trace elements are inevitably introduced from the raw materials. The interaction of the elements has a certain effect on Nb segregation. In this study, the effect of the interaction of elements caused by doping of Cu on Nb segregation in Inconel 718 alloy was studied by first-principles calculation and experiment. The Ni-Fe-Cr-Nb supercell model was constructed with and without Cu doping. The enthalpy of formation, cohesive energy, state density, electron density difference, and population analysis was calculated. The calculation results show that the doping of Cu reduces the stability of the system. Doping will change the interaction between elements and affects the strength and density distribution ratio of the charged density between atomic bonds in the system. The addition of Cu increases the bond strength between the Fe atoms and Cr atoms and the repulsive force between Fe atoms and Nb atoms in the matrix. The experimental results show that the addition of 0.1%Cu (mass fraction) decreases the segregation of Fe and Cr, but promotes the segregation of Nb. Experimental results and first-principles calculations show that the increase in the repulsive force between the Nb atom and Fe atom, which is caused by the interaction between the alloying elements after doping with Cu, is the essential reason for Cu to promote Nb segregation.
关键词	Inconel 718 alloy alloying element interaction Nb segregation mechanism first principle
DOI	10.11900/0412.1961.2020.00495
收录类别	SCIE ; EI
语种	中文
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000750160800012
出版者	SCIENCE PRESS
EI入藏号	20220411520720
EI主题词	Alloying elements
EI分类号	531 Metallurgy and Metallography ; 531.1 Metallurgy ; 539.1 Metals Corrosion ; 543.1 Chromium and Alloys ; 544.1 Copper ; 545.2 Iron Alloys ; 548.2 Nickel Alloys ; 802.2 Chemical Reactions ; 802.3 Chemical Operations ; 921 Mathematics ; 931.3 Atomic and Molecular Physics ; 961 Systems Science
来源库	WOS
引用统计	被引频次[WOS]：0 [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/154807
专题	材料科学与工程学院国际教育学院
通讯作者	Li Yamin
作者单位	Lanzhou Univ Technol, State Key Lab Adv Proc & Reuse Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	Li Yamin,Zhang Yaoyao,Zhao Wang,et al. First-Principles Study on the Effect of Cu on Nb Segregation in Inconel 718 Alloy[J]. ACTA METALLURGICA SINICA,2022,58(2):241-249.
APA	Li Yamin,Zhang Yaoyao,Zhao Wang,Zhou Shengrui,&Liu Hongjun.(2022).First-Principles Study on the Effect of Cu on Nb Segregation in Inconel 718 Alloy.ACTA METALLURGICA SINICA,58(2),241-249.
MLA	Li Yamin,et al."First-Principles Study on the Effect of Cu on Nb Segregation in Inconel 718 Alloy".ACTA METALLURGICA SINICA 58.2(2022):241-249.

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