Structural Characteristics of CaO-SiO2-Al2O3-FeO Slag with Various FeO Contents Based on Molecular Dynamics Simulations

Molecular dynamics simulations are used to theoretically calculate the structure and properties of the CaO-SiO2-Al2O3-FeO quaternary slag system with the aim of understanding the influence of the FeO content on the slag structure and properties. The radial distribution function, coordination number, diffusion coefficient, etc. are used to characterize the structural characteristics of the slag. Viscosity is one of the important physical properties in blast furnace ironmaking, having an important influence on the blast furnace oxidation metallurgy process. The results of this study indicate that, as the FeO content is increased, the network structure is destroyed, the diffusion coefficient of each atom increases, and the system viscosity decreases, indicating that the polymerization structure of the CaO-SiO2-Al2O3-FeO slag system tends to be depolymerized. Based on these results, FeO in blast furnace slag has a great influence on the structural characteristics of CaO-SiO2-Al2O3-FeO slag.