A universal descriptor to determine the effect of solutes in segregation at grain boundaries
文献类型：期刊论文
| 作者 | Li, Xin1; Liu, Peitao2; Gao, Wang1; Chen, Xing-Qiu2; Jiang, Qing1 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2025-07-01 |
| 卷号 | 222页码:22-27 |
| 关键词 | Solute segregation Grain boundaries Structure-property relationship Electronic descriptors |
| ISSN号 | 1005-0302 |
| DOI | 10.1016/j.jmst.2024.10.014 |
| 通讯作者 | Liu, Peitao(ptliu@imr.ac.cn) ; Gao, Wang(wgao@jlu.edu.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:001409245400001 |
| 出版者 | ELSEVIER |
| 资助机构 | 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 |
| 源URL |  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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