Segregation behavior of alloying elements at Ni Sigma 5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary

doi:10.1016/j.matchemphys.2020.123977

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	Segregation behavior of alloying elements at Ni Sigma 5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary
	Xue, Hongtao; Luo, Yaqiao; Tang, Fuling; Lu, Xuefeng; Ren, Junqiang
刊名	MATERIALS CHEMISTRY AND PHYSICS
	2021-01-15
卷号	258 页码:-
关键词	PLANE-WAVE AB-INITIO CHARACTER EMBRITTLEMENT ALUMINUM HYDROGEN IMPURITY DESIGN COHP
ISSN号	0254-0584
DOI	10.1016/j.matchemphys.2020.123977
英文摘要	To reduce or even eliminate the negative effects of grain boundaries (GBs) in nickel-based superalloys, the GB segregation behaviors of 14 main alloying elements X of superalloys and their effects on the stability and fracture strength of Ni Sigma 5 [001](210) GB were systematically investigated based on the concept of GB segregation engineering (GBSE), using first-principles calculations. We found that 10 alloying elements can segregate towards the GB. Their GB-segregation tendencies increase in the order of W < Mo < Al < Mn < Cu < Ti < Ru < Ta < Hf < Zr, due to the increase in atomic radius and electronegativity differences between X and host Ni atoms. The GB energies of X-segregated GBs depend linearly on the GB segregation energies of solutes X, the stronger segregation tendency of solute X could lower the GB energy and make the GB more stable. Except Cu, the segregations of the other 9 solutes increase the GB fracture strength. The segregation-induced GB stabilizing and strengthening mechanisms were further revealed on the electronic level. This work could be beneficial for manipulating the composition, structure and properties of Ni GBs and designing Ni-based superalloys with desired performances based on the GBSE.
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000594996200002
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/147342]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fuling
作者单位	Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Xue, Hongtao,Luo, Yaqiao,Tang, Fuling,et al. Segregation behavior of alloying elements at Ni Sigma 5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary[J]. MATERIALS CHEMISTRY AND PHYSICS,2021,258:-.
APA	Xue, Hongtao,Luo, Yaqiao,Tang, Fuling,Lu, Xuefeng,&Ren, Junqiang.(2021).Segregation behavior of alloying elements at Ni Sigma 5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary.MATERIALS CHEMISTRY AND PHYSICS,258,-.
MLA	Xue, Hongtao,et al."Segregation behavior of alloying elements at Ni Sigma 5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary".MATERIALS CHEMISTRY AND PHYSICS 258(2021):-.