Solute segregation induced stabilizing and strengthening effects on Ni ς3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys

doi:10.1016/j.jmrt.2021.01.066

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	Solute segregation induced stabilizing and strengthening effects on Ni ς3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys
	Xue, Hongtao; Luo, Yaqiao; Tang, Fuling; Yu, Xuefeng; Lu, Xuefeng; Ren, Junqiang
刊名	Journal of Materials Research and Technology
	2021-03-01
卷号	11 页码:1281-1289
关键词	Alloying elements Atoms Binary alloys Calculations Cobalt alloys Density functional theory Fracture toughness Nickel alloys Segregation (metallography) Superalloys Thermodynamic stability Titanium alloys Transition metals Zircaloy First principles Grain boundary segregation Grain-boundaries Grain-boundary energy Ni ς3 [110](111) symmetrical tilt grain boundary Nickel-based superalloys Stabilizing effects Strengthening effect Tilt grain boundary Work of separation
ISSN号	2238-7854
DOI	10.1016/j.jmrt.2021.01.066
英文摘要	Grain boundary segregation engineering (GBSE) is a promising approach for accurately manipulating chemical composition, structure and properties of grain boundaries (GBs). With the aim of attenuating or even removing disadvantages of GBs in nickel-based superalloys, the GB segregation behaviors of 3d (Ti-Co), 4d (Zr-Rh) and 5d (Hf-Ir) transition-metal (TM) solutes X and their effects on the thermodynamic stability and fracture strength of Ni ς3 [110](111) symmetrical tilt grain boundary were systematically investigated, using first-principles total-energy calculations based on density functional theory. We found that all TM solutes considered herein can segregate towards the Ni ς3 [110](111) GB. For TM elements from same row of the periodic table, their segregation energies show a concave-up parabolic-like dependency on the atomic number of TM elements. The GB segregations of all considered solutes can lead to a reduction in GB energy and render the Ni GB more stable, and the GB energies of X-segregated GBs vary linearly with the GB segregation energies of solutes X. Except elements Zr, Hf and Rh, the GB segregations of the other 15 TM alloying elements increase the GB fracture strength. The Mn and Re segregations improve the GB fracture strength and thermodynamic stability to a maximum extent, respectively. The underlying mechanisms for segregation-induced GB stabilizing and strengthening effects were further revealed at the electronic level by analyzing the crystal orbital Hamiltonian populations and deformation charge densities. Our work could provide new insights into designing Ni-based superalloys with desired performances based on the concept of GBSE. © 2021 The Authors.
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	Elsevier Editora Ltda
WOS记录号	WOS:000640317400009
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/148460]
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
作者单位	State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Xue, Hongtao,Luo, Yaqiao,Tang, Fuling,et al. Solute segregation induced stabilizing and strengthening effects on Ni ς3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys[J]. Journal of Materials Research and Technology,2021,11:1281-1289.
APA	Xue, Hongtao,Luo, Yaqiao,Tang, Fuling,Yu, Xuefeng,Lu, Xuefeng,&Ren, Junqiang.(2021).Solute segregation induced stabilizing and strengthening effects on Ni ς3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys.Journal of Materials Research and Technology,11,1281-1289.
MLA	Xue, Hongtao,et al."Solute segregation induced stabilizing and strengthening effects on Ni ς3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys".Journal of Materials Research and Technology 11(2021):1281-1289.