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
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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 |
DOI | 10.1016/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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