Tan Wenjie, Sun Tao, Ma Fukun, Jing Min, Liu Liqiang
School of Material Science and Engineering, Shandong Jianzhu University, Jinan 250022, China.
Materials (Basel). 2023 Nov 17;16(22):7200. doi: 10.3390/ma16227200.
The preparation of glass-ceramics with red mud and steel slag can not only solve the pollution problem caused by industrial waste slag but also produce economic benefits. It is difficult to analyze the high-temperature melt with the existing test methods, so the simulation experiment with molecular dynamics calculation becomes an important research method. The effects of steel slag content on the microstructure of red mud glass-ceramics were studied by molecular dynamics method. The results show that the binding ability of Si-O, Al-O, and Fe-O decreases with the increase in steel slag content. The number of Si-O-Si bridge oxygen increased gradually, while the number of Al-O-Al, Al-O-Fe, and Fe-O-Fe bridge oxygen decreased significantly. The number of tetrahedrons [SiO] increased, the number of tetrahedrons [FeO] and [AlO] decreased, and the total number of three tetrahedrons decreased. The mean square displacement value of Si and O increases first and then decreases, resulting in the viscosity of the system decreasing first and then increasing. The molecular dynamics method is used to analyze the structure of red mud-steel slag glass-ceramics on the microscopic scale, which can better understand the role of steel slag and has guiding significance for the experiment of this kind of glass-ceramics.
利用赤泥和钢渣制备微晶玻璃，不仅能够解决工业废渣带来的污染问题，还能产生经济效益。采用现有的测试方法对高温熔体进行分析存在困难，因此基于分子动力学计算的模拟实验成为一种重要的研究方法。利用分子动力学方法研究了钢渣含量对赤泥微晶玻璃微观结构的影响。结果表明，随着钢渣含量的增加，Si-O、Al-O和Fe-O的结合能力降低。Si-O-Si桥氧数量逐渐增加，而Al-O-Al、Al-O-Fe和Fe-O-Fe桥氧数量显著减少。四面体[SiO]数量增加，四面体[FeO]和[AlO]数量减少，三种四面体总数减少。Si和O的均方位移值先增大后减小，导致体系粘度先降低后升高。利用分子动力学方法从微观尺度分析赤泥-钢渣微晶玻璃的结构，能够更好地理解钢渣的作用，对这类微晶玻璃的实验具有指导意义。
