Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface
文献类型：期刊论文
| 作者 | Liu, Yubao1; Guo, Yibo3; Li, Yaqiong1; Liu, Yao2; Fu, Jie3; Zhang, Lifeng4 |
| 刊名 | METALLURGICAL RESEARCH & TECHNOLOGY
 |
| 出版日期 | 2023-07-11 |
| 卷号 | 120期号:4页码:11 |
| ISSN号 | 2271-3646 |
| 关键词 | Impurity removal slag refining interface reaction MD simulation |
| DOI | 10.1051/metal/2023052 |
| 通讯作者 | Li, Yaqiong(zhanglifeng@ncut.edu.cn) ; Fu, Jie(liyaqiong@ustb.edu.cn) ; Zhang, Lifeng(fujie@nbu.edu.cn) |
| 英文摘要 | Slag refining is a crucial step for Si purification by the metallurgical processes. In this study, the impurity removal at Si/SiO2-CaO-MgO slag interface was investigated experimentally and theoretically. The diffusion couple experiments show that the slag underwent the processes of sintering, solid particle dissolution, and composition homogenization. When the melted slag contacted the Si, the interfacial reaction occurred, and the impurity oxides formed and transferred into the slag phase. The thermodynamic analyses confirmed the existence of the oxidation reaction between impurities and slag. First-principles molecular dynamics simulations of the Si-X-O system (X = Al, B, Ca) clarified the binding behaviors of Al, B, Ca with Si. The calculated binding energy shows that the affinity ability of these impurities with Si are B > Al > Ca at the molecular level, and B impurity is the most difficult one to be removed from Si during the slag refining process. |
| WOS关键词 | BEHAVIOR ; SILICON |
| 资助项目 | National Science Foundation of China[52274345] ; National Science Foundation of China[11804175] ; Natural Science Foundation of Ningbo city, China[2021J099] ; High Steel Center (HSC) at Yanshan University ; Beijing International Center of Advanced and Intelligent Manufacturing of High Quality Steel Materials (ICSM) ; Beijing Key Laboratory of Green Recycling and Extraction of Metals ; High Quality Steel Consortium (HQSC) at University of Science and Technology Beijing (USTB), China |
| WOS研究方向 | Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| 出版者 | EDP SCIENCES S A |
| WOS记录号 | WOS:001026175700001 |
| 源URL | [http://ir.qdio.ac.cn/handle/337002/182436]  |
| 专题 | 中国科学院海洋研究所 |
| 通讯作者 | Li, Yaqiong; Fu, Jie; Zhang, Lifeng |
| 作者单位 | 1.Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China 2.Chinese Acad Sci, Inst Oceanol, Publ Technol Serv Ctr, Qingdao 266071, Peoples R China 3.Ningbo Univ, Inst High Pressure Phys, Sch Phys Sci & Technol, Ningbo 315211, Peoples R China 4.North China Univ Technol, Sch Mech & Mat Engn, Beijing 100144, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yubao,Guo, Yibo,Li, Yaqiong,et al. Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface[J]. METALLURGICAL RESEARCH & TECHNOLOGY,2023,120(4):11. |
| APA | Liu, Yubao,Guo, Yibo,Li, Yaqiong,Liu, Yao,Fu, Jie,&Zhang, Lifeng.(2023).Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface.METALLURGICAL RESEARCH & TECHNOLOGY,120(4),11. |
| MLA | Liu, Yubao,et al."Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface".METALLURGICAL RESEARCH & TECHNOLOGY 120.4(2023):11. |
入库方式： OAI收割
来源：海洋研究所
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