A universal descriptor to determine the effect of solutes in segregation at grain boundaries

doi:10.1016/j.jmst.2024.10.014

IMR OpenIR

	A universal descriptor to determine the effect of solutes in segregation at grain boundaries
	Li, Xin 1; Liu, Peitao 2; Gao, Wang 1; Chen, Xing-Qiu 2; Jiang, Qing 1
通讯作者	Liu, Peitao(ptliu@imr.ac.cn) ; Gao, Wang(wgao@jlu.edu.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2025-07-01
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	222 页码:22-27
摘要	The control of solute segregation at grain boundaries is of significance in engineering alloy properties. However, there is currently a lack of a physics-informed predictive model for estimating solute segregation energies. Here we propose novel electronic descriptors for grain-boundary segregation based on the valence, electronegativity and size of solutes. By integrating the non-local coordination number of surfaces, we build a predictive analytic framework for evaluating the segregation energies across various solutes, grain-boundary structures, and segregation sites. This framework uncovers not only the coupling rule of solutes and matrices, but also the origin of solute-segregation determinants, which stems from the d- and sp-states hybridization in alloying. Our scheme establishes a novel picture for grain-boundary segregation and provides a useful tool for the design of advanced alloys. (c) 2025 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Solute segregation Grain boundaries Structure-property relationship Electronic descriptors
资助者	National Natural Science Foundation of China ; Opening Project of State Key Laboratory of High Performance Ceramics and Superfine Microstructure ; Program of Innovative Research Team (in Sci-ence and Technology) in University of Jilin Province ; Program for JLU (Jilin University) Science and Technology Innovative Re-search Team ; Fundamental Research Funds for the Central Universities
DOI	10.1016/j.jmst.2024.10.014
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[22173034] ; National Natural Science Foundation of China[11974128] ; National Natural Science Foundation of China[52130101] ; Opening Project of State Key Laboratory of High Performance Ceramics and Superfine Microstructure[SKL202206SIC] ; Program of Innovative Research Team (in Sci-ence and Technology) in University of Jilin Province ; Program for JLU (Jilin University) Science and Technology Innovative Re-search Team[2017TD-09] ; Fundamental Research Funds for the Central Universities
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001409245400001
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/321006/180648
专题	中国科学院金属研究所
通讯作者	Liu, Peitao; Gao, Wang; Chen, Xing-Qiu
作者单位	1.Jilin Univ, Dept Mat Sci & Engn, Key Lab Automobile Mat, Minist Educ, Changchun 130022, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Li, Xin,Liu, Peitao,Gao, Wang,et al. A universal descriptor to determine the effect of solutes in segregation at grain boundaries[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2025,222:22-27.
APA	Li, Xin,Liu, Peitao,Gao, Wang,Chen, Xing-Qiu,&Jiang, Qing.(2025).A universal descriptor to determine the effect of solutes in segregation at grain boundaries.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,222,22-27.
MLA	Li, Xin,et al."A universal descriptor to determine the effect of solutes in segregation at grain boundaries".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 222(2025):22-27.