Solute segregation induced stabilizing and strengthening effects on Ni sigma 3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys

doi:10.1016/j.jmrt.2021.01.066

	Solute segregation induced stabilizing and strengthening effects on Ni sigma 3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys
	Xue, Hongtao; Luo, Yaqiao; Tang, Fuling; Yu, Xuefeng; Lu, Xuefeng; Ren, Junqiang
	2021
发表期刊	JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
ISSN	2238-7854
卷号	11 页码:1281-1289
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 S3 [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 S3 [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. (c) 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). 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) transitionmetal (TM) solutes X and their effects on the thermodynamic stability and fracture strength of Ni S3 [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 S3 [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
关键词	Grain boundary segregation Grain boundary energy Work of separation First-principles Ni?3 [110](111) symmetrical tilt& nbsp grain boundary
DOI	10.1016/j.jmrt.2021.01.066
收录类别	SCIE ; EI
语种	英语
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000640317400009
出版者	ELSEVIER
引用统计	被引频次：16[WOS] [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/148335
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	Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	材料科学与工程学院
第一作者的第一单位	材料科学与工程学院
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 sigma 3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,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 sigma 3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,11,1281-1289.
MLA	Xue, Hongtao,et al."Solute segregation induced stabilizing and strengthening effects on Ni sigma 3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 11(2021):1281-1289.