Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface

doi:10.1051/metal/2023052

IOCAS-IR

	Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface
	Liu, Yubao 1; Guo, Yibo 2; Li, Yaqiong 1; Liu, Yao 3; Fu, Jie 2; Zhang, Lifeng 4
	2023-07-11
发表期刊	METALLURGICAL RESEARCH & TECHNOLOGY
ISSN	2271-3646
卷号	120 期号:4 页码:11
通讯作者	Li, Yaqiong(zhanglifeng@ncut.edu.cn) ; Fu, Jie(liyaqiong@ustb.edu.cn) ; Zhang, Lifeng(fujie@nbu.edu.cn)
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.
关键词	Impurity removal slag refining interface reaction MD simulation
DOI	10.1051/metal/2023052
收录类别	SCI
语种	英语
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
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001026175700001
出版者	EDP SCIENCES S A
WOS关键词	BEHAVIOR ; SILICON
引用统计
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/182437
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.Ningbo Univ, Inst High Pressure Phys, Sch Phys Sci & Technol, Ningbo 315211, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Publ Technol Serv Ctr, Qingdao 266071, 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.