中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel

文献类型:期刊论文

作者Yang, Mengmeng4; Zhou, Jiaying4; Huang, Haijun4; Cao, Shuo5; Hu, Qing-Miao5; Li, Wei1; Chen, Qingjun3; Qiao, Yanxin2; Wang, Hao4
刊名JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
出版日期2023-09-01
卷号26页码:2140-2150
关键词Grain boundary Segregation First-principles Steel Mechanical property
ISSN号2238-7854
DOI10.1016/j.jmrt.2023.08.048
通讯作者Wang, Hao(haowang7@usst.edu.cn)
英文摘要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/).
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
语种英语
WOS记录号WOS:001075949000001
出版者ELSEVIER
资助机构National Natural Science Foundation of China ; Shanghai Engineering Research Center of High-Performance Medical Device Materials
源URL[http://ir.imr.ac.cn/handle/321006/179313]  
专题金属研究所_中国科学院金属研究所
通讯作者Wang, Hao
作者单位1.Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China
2.Jiangsu Univ Sci & Technol, Sch Mat Sci & Engn, Zhenjiang 212003, Peoples R China
3.Nanchang Hangkong Univ, Sch Mat Sci & Engn, Nanchang 330063, Peoples R China
4.Univ Shanghai Sci & Technol, Interdisciplinary Ctr Addit Mfg ICAM, Sch Mat & Chem, Shanghai 200093, Peoples R China
5.Chinese Acad Sci, Inst Met Res, Shenyang 110016, 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.

入库方式: OAI收割

来源:金属研究所

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