Synergistic effect of Mn and B on the cohesive properties of grain boundaries in Ni3Al: A first-principles study

doi:10.1016/j.mtcomm.2024.108055

IMR OpenIR

	Synergistic effect of Mn and B on the cohesive properties of grain boundaries in Ni3Al: A first-principles study
	Liu, Yajuan 1; Huang, Yisu 2; Gao, Tianfu 1; Li, Chunmei 1; Hou, Jieshan 3; Huang, Renzhong 1
通讯作者	Huang, Renzhong(rzhuang09@163.com)
	2024-03-01
发表期刊	MATERIALS TODAY COMMUNICATIONS
卷号	38 页码:9
摘要	Ni-based superalloys are known as potential structural materials under extreme conditions due to their good high temperature properties. However, some alloys such as Ni3Al exhibit intrinsic brittleness which severely restricts their practical applications as structural materials. It is well known that the moderate addition of B can significantly improve the ductility of Ni3Al grain boundaries (GB) but restricted to the Ni-rich side. Adding Mn together with B can improve the ductility of Ni3Al in a wider composition range. To provide some fundamental understandings on such a cooperative effect, the segregation of Mn or/and B to the Ni3Al GBs and their effects on the cohesive properties of the GBs are systematically investigated by using a first -principles method. It is shown that B tends to segregate to the Ni-rich holes of the GBs, which means that B prefers to form stronger covalent bonds with the Ni atoms. The calculation of Griffith's work shows its improved effect on the cohesion of the GBs. Different from site occupation tendency in bulk Ni3Al, Mn tends to segregate to the GBs and substitute the Ni sites at the GBs. It is interesting to notice that B can segregate to the Ni-deficient hole and improve the cohesive properties of the GBs in the presence of Mn substituting Ni atoms at the GBs. Whether at the Ni-rich holes or Nideficient holes of B segregation, Mn substituting the Al sites won't take place at the GBs. The improvement of the ductility of composition -dependent Ni3Al extends from the Ni-rich side to the stoichiometric side with the codoping of Mn and B. The electronic structure mechanism behind is discussed based on the calculated electronic density of states. It is suggested that the beneficial cooperative effect of Mn and B on the cohesive properties of the GBs is attributable to the increasing B -Al interaction.
关键词	Ni3Al Grain boundaries Alloying Synergistic effect Ductility
资助者	Basic Scientific Study Project of Education Department of Liaoning Province
DOI	10.1016/j.mtcomm.2024.108055
收录类别	SCI
语种	英语
资助项目	Basic Scientific Study Project of Education Department of Liaoning Province[LJKMZ20221466]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001165264100001
出版者	ELSEVIER
引用统计	被引频次：3[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/321006/184574
专题	中国科学院金属研究所
通讯作者	Huang, Renzhong
作者单位	1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China 2.Northeastern Univ Qinhuangdao, Sch Resources & Mat, Qinhuangdao 066004, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yajuan,Huang, Yisu,Gao, Tianfu,et al. Synergistic effect of Mn and B on the cohesive properties of grain boundaries in Ni3Al: A first-principles study[J]. MATERIALS TODAY COMMUNICATIONS,2024,38:9.
APA	Liu, Yajuan,Huang, Yisu,Gao, Tianfu,Li, Chunmei,Hou, Jieshan,&Huang, Renzhong.(2024).Synergistic effect of Mn and B on the cohesive properties of grain boundaries in Ni3Al: A first-principles study.MATERIALS TODAY COMMUNICATIONS,38,9.
MLA	Liu, Yajuan,et al."Synergistic effect of Mn and B on the cohesive properties of grain boundaries in Ni3Al: A first-principles study".MATERIALS TODAY COMMUNICATIONS 38(2024):9.