Investigation of the structural properties of calcium aluminosilicate slags with varying Al2O3/SiO2 ratios using molecular dynamics
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 Q4 tetrahedral species (tetrahedron with four bridging oxygens) increased while NBOs (non-bridging oxygen) decreased 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. 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.
Molecular dynamics calcium aluminosilicate slag slag structure Al2O3/SiO2 ratio
Kai Zheng Zuotai Zhang Feihua Yang Seetharaman Sridhar
Department of Energy and Resources Engineering, College of Engineering, Peking University, 100871, B Beijing Building Materials Academy of Sciences Research, 100041, Beijing, P.R.China Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA, USA
国际会议
Ninth International Conference on Molten Slags,Fluxes and Salts(第九届国际熔渣、溶剂与熔盐学术会议 MOLTEN12)
北京
英文
1-14
2012-05-27（万方平台首次上网日期，不代表论文的发表时间）