Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations

doi:10.1016/j.jmst.2022.10.010

IMR OpenIR

	Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations
	Zhu, Heyu 1,2; Wang, Jiantao 1,2; Wang, Lei 1,2; Shi, Yongpeng 1; Liu, Mingfeng 1,2; Li, Jiangxu 1; Chen, Yun 1; Ma, Yingche 3,4; Liu, Peitao 1; Chen, Xing-Qiu 1
通讯作者	Liu, Peitao(ptliu@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2023-04-20
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	143 页码:54-61
摘要	Nickel-based single crystal superalloys have been widely used in aero-engines and gas turbine engines. To improve the creep resistance, rhenium is often added to the alloys. However, it is not yet fully under-stood how the added Re elements distribute in the alloys and how the microstructure evolves with the addition of Re. Here, we performed extensive first-principles calculations based Monte-Carlo simulated annealing of Ni-Al-Re ternary alloys with different Re concentrations ranging from 0.5 at.% to 6.0 at.%. The results demonstrate that with the decreasing temperature, most of Re atoms stay in the gamma phase, while a few of Re atoms stay in the gamma' phase and tend to occupy the Al positions. At low temperatures, the Re atoms segregate at the gamma/gamma' boundary, in good agreement with experiment. We find that the disorder-order transition temperature of the Ni-Al-Re ternary alloys increases with the Re concentration due to the Re-enhanced Al-Al ordering tendency. In addition, we observe that at low temperatures the Re segregation at the gamma/gamma' boundary promotes the formation of Ni4Re-or Ni8Re-like local structures as the Re concentration is over 2 at.%. The formation of a large amount of these local structures consumes the Re atoms in solid solutions, and thus from the solid-solution strengthening point of view, this would have a negative influence on the creep resistance of the superalloys. This work provides important atomistic insights on the Re distribution and its effects on the stability of superalloys.
资助者	National Science Fund for Distinguished Young Scholars ; National Key R&D Program of China ; National Science and Technology Major Project ; China Postdoctoral Science Foundation
DOI	10.1016/j.jmst.2022.10.010
收录类别	SCI
语种	英语
资助项目	National Science Fund for Distinguished Young Scholars[51725103] ; National Key R&D Program of China[2021YFB3501503] ; National Science and Technology Major Project[J2019 -VI-0 0 04 -0118] ; National Science and Technology Major Project[J2019 -VI -0019-0134] ; China Postdoctoral Science Foundation[2021M700153]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000918845700001
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/175182
专题	中国科学院金属研究所
通讯作者	Liu, Peitao; Chen, Xing-Qiu
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shi Changxu Innovat Ctr Adv Mat, Shenyang 110016, Peoples R China 4.IMR NMSA, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Heyu,Wang, Jiantao,Wang, Lei,et al. Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2023,143:54-61.
APA	Zhu, Heyu.,Wang, Jiantao.,Wang, Lei.,Shi, Yongpeng.,Liu, Mingfeng.,...&Chen, Xing-Qiu.(2023).Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,143,54-61.
MLA	Zhu, Heyu,et al."Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 143(2023):54-61.