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

doi:10.1051/metal/2023052

CORC > 海洋研究所 > 中国科学院海洋研究所

	Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface
	Liu, Yubao 1; Guo, Yibo 4; Li, Yaqiong 1; Liu, Yao 3; Fu, Jie 4; Zhang, Lifeng 2
刊名	METALLURGICAL RESEARCH & TECHNOLOGY
	2023-07-11
卷号	120 期号:4 页码:11
关键词	Impurity removal slag refining interface reaction MD simulation
ISSN号	2271-3646
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.
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关键词	BEHAVIOR ; SILICON
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
内容类型	期刊论文
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.North China Univ Technol, Sch Mech & Mat Engn, Beijing 100144, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Publ Technol Serv Ctr, Qingdao 266071, Peoples R China 4.Ningbo Univ, Inst High Pressure Phys, Sch Phys Sci & Technol, Ningbo 315211, 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.