High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel

doi:10.1016/j.jmrt.2023.08.048

IMR OpenIR

	High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel
	Yang, Mengmeng 1; Zhou, Jiaying 1; Huang, Haijun 1; Cao, Shuo 2; Hu, Qing-Miao 2; Li, Wei 3; Chen, Qingjun 4; Qiao, Yanxin 5; Wang, Hao 1
通讯作者	Wang, Hao(haowang7@usst.edu.cn)
	2023-09-01
发表期刊	JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
ISSN	2238-7854
卷号	26 页码:2140-2150
摘要	By employing high-throughput first-principles calculations, the segregation capacity of fifteen widely used metallic alloying elements (viz., Be, Mn, Co, Cr, Ni, Al, Mo, W, Mg, Ta, Nb, Sb, Sn, Zr, and Bi) at P3 grain boundary in low alloy ferritic steel, as well as their impact on grain boundary stability, interfacial separation work, and other properties, were systematically investigated. The findings reveal that, for alloying atoms Sb, Sn, Bi, Nb, and Zr, whose size is notably larger than that of the matrix Fe atoms, the effect of strain energy minimization in segregation is comparable to that of chemical energy minimization. Furthermore, the impact of strain energy minimization is closely related to the volume of the alloying atoms both at the solid solution sites in the crystal and at the segregation sites at the grain boundary. Thus, the segregation of large alloy atoms on the grain boundaries can be predicted by atomic volume of each segregation site, which can provide valuable insights for the development of new alloys and for grain boundary engineering.(c) 2023 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
关键词	Grain boundary Segregation First-principles Steel Mechanical property
资助者	National Natural Science Foundation of China ; Shanghai Engineering Research Center of High-Performance Medical Device Materials
DOI	10.1016/j.jmrt.2023.08.048
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[U2241245] ; National Natural Science Foundation of China[91960202] ; Shanghai Engineering Research Center of High-Performance Medical Device Materials[20DZ2255500]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001075949000001
出版者	ELSEVIER
引用统计	被引频次：4[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/321006/179314
专题	中国科学院金属研究所
通讯作者	Wang, Hao
作者单位	1.Univ Shanghai Sci & Technol, Interdisciplinary Ctr Addit Mfg ICAM, Sch Mat & Chem, Shanghai 200093, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China 4.Nanchang Hangkong Univ, Sch Mat Sci & Engn, Nanchang 330063, Peoples R China 5.Jiangsu Univ Sci & Technol, Sch Mat Sci & Engn, Zhenjiang 212003, Peoples R China
推荐引用方式 GB/T 7714	Yang, Mengmeng,Zhou, Jiaying,Huang, Haijun,et al. High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,2023,26:2140-2150.
APA	Yang, Mengmeng.,Zhou, Jiaying.,Huang, Haijun.,Cao, Shuo.,Hu, Qing-Miao.,...&Wang, Hao.(2023).High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,26,2140-2150.
MLA	Yang, Mengmeng,et al."High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 26(2023):2140-2150.