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
2021-03-01
Source PublicationJournal of Materials Research and Technology
ISSN2238-7854
Volume11Pages:1281-1289
AbstractGrain 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.
KeywordAlloying 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
DOI10.1016/j.jmrt.2021.01.066
Indexed ByEI
Language英语
PublisherElsevier Editora Ltda
EI Accession Number20211310138139
EI KeywordsGrain boundaries
EI Classification Number531 Metallurgy and Metallography ; 531.1 Metallurgy ; 531.2 Metallography ; 542.3 Titanium and Alloys ; 548.2 Nickel Alloys ; 549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals ; 641.1 Thermodynamics ; 921 Mathematics ; 922.1 Probability Theory ; 931.3 Atomic and Molecular Physics ; 931.4 Quantum Theory ; Quantum Mechanics
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Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/148460
Collection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
AffiliationState Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
First Author AffilicationColl Mat Sci & Engn
First Signature AffilicationColl Mat Sci & Engn
Recommended Citation
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.
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