Molecular Dynamics Study of the Structural Properties of Calcium   Aluminosilicate Slags with Varying Al2O3/SiO2 Ratios

doi:10.2355/isijinternational.52.342

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	Molecular Dynamics Study of the Structural Properties of Calcium Aluminosilicate Slags with Varying Al2O3/SiO2 Ratios
	Zheng, Kai ; Zhang, Zuotai ; Yang, Feihua ; Sridhar, Seetharaman
刊名	isij international
	2012
关键词	molecular dynamics calcium aluminosilicate slag slag structure Al2O3/SiO2 ratio RAY-ABSORPTION SPECTROSCOPY NON-BRIDGING OXYGEN AB-INITIO MAS-NMR GLASSES MELTS AL COORDINATION ALUMINATE CA
DOI	10.2355/isijinternational.52.342
英文摘要	Molecular dynamics simulation was explored to investigate the change of structure of calcium aluminosilicate slags with varying Al2O3/SiO2 ratios at a fixed CaO content. In practice the results of the study are relevant to the significant changes in slag structure caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. It was found that Q(4) tetrahedral species (tetrahedron with four bridging oxygens) increase while NBOs (non-bridging oxygen) decreases with increasing Al2O3/SiO2 mole ratio, suggesting that a more polymerized network was formed. The concentration of oxygen tricluster increased dramatically up to 24% with increasing Al2O3/SiO2 mole ratio, and the coordination number for Al (CNAl-O) was also observed to increase from 4.02 for sample CAS1 to 4.11 for sample CAS11, suggesting that high coordination number of Al presents in the slag melt with the substitution of [AlO4] for [SiO4]. NBOs prefer to be coordinated with Si and Al tends to be localized in more polymerized environment as network intermediate phases. The degree of Al avoidance was calculated and the Al avoidance principle is applicable in the SiO2 rich regions.; Metallurgy & Metallurgical Engineering; SCI(E); EI; 6; ARTICLE; 3; 342-349; 52
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/316001]
专题	工学院
推荐引用方式 GB/T 7714	Zheng, Kai,Zhang, Zuotai,Yang, Feihua,et al. Molecular Dynamics Study of the Structural Properties of Calcium Aluminosilicate Slags with Varying Al2O3/SiO2 Ratios[J]. isij international,2012.
APA	Zheng, Kai,Zhang, Zuotai,Yang, Feihua,&Sridhar, Seetharaman.(2012).Molecular Dynamics Study of the Structural Properties of Calcium Aluminosilicate Slags with Varying Al2O3/SiO2 Ratios.isij international.
MLA	Zheng, Kai,et al."Molecular Dynamics Study of the Structural Properties of Calcium Aluminosilicate Slags with Varying Al2O3/SiO2 Ratios".isij international (2012).