Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries

doi:10.1016/j.commatsci.2024.112891

IMR OpenIR

	Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries
	Liu, Yajuan 1; Hou, Jieshan 2; Jiang, Chunhai 3; Li, Chunmei 1; Gao, Tianfu 1; Huang, Renzhong 1
通讯作者	Huang, Renzhong(rzhuang09@163.com)
	2024-03-25
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	237 页码:11
摘要	The addition of specific alloying elements can effectively control the microstructure of alloys, so as to improve the cohesive properties of the GBs. In this work, the first-principles plane-wave pseudopotential method is used to investigate the segregation behavior of P and Mg doping at the Ni3Al GBs and reveal the physical mechanism. Different 100%Ni sigma 5 (210) [010] GB systems with and without doping elements are relaxed and larger volume expansions are obtained. The calculated segregation energies show that P or Mg atoms tend to segregate to the GBs relative to the bulk. P atoms tend to stay at the interstitial sites surrounded by 8 Ni atoms in the pure Ni holes of the GBs while Mg atoms tend to substitute Ni atoms. The segregation of P or Mg to the GBs leads to an increase of the Griffith work at the GBs, indicating that the segregation can improve the bonding properties of the GBs. Especially, the synergistic segregation of Mg can improve the detrimental effect of P in the mixed hole on the cohesive properties of the GBs. It is also found that the site occupation of Mg can be reversed from the Ni site to the Al site by the synergistic alloying of P at the 50%Ni sigma 5 GBs. P and Mg tend to bond with the host atom Ni regardless of GB structure. The investigation of electronic structure shows that GB strengthening of alloying elements is attributed to the increasing P/Mg-Ni interactions across the GBs.
关键词	Ni 3 Al First -principles calculations Grain boundary segregation Strengthening Cohesive properties
资助者	Basic Scientific Study Project of Education Department of Liaoning Province
DOI	10.1016/j.commatsci.2024.112891
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:001205360400001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/185517
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.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Xiamen Univ Technol, Sch Mat Sci & Engn, Xiamen 361024, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yajuan,Hou, Jieshan,Jiang, Chunhai,et al. Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries[J]. COMPUTATIONAL MATERIALS SCIENCE,2024,237:11.
APA	Liu, Yajuan,Hou, Jieshan,Jiang, Chunhai,Li, Chunmei,Gao, Tianfu,&Huang, Renzhong.(2024).Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries.COMPUTATIONAL MATERIALS SCIENCE,237,11.
MLA	Liu, Yajuan,et al."Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries".COMPUTATIONAL MATERIALS SCIENCE 237(2024):11.