The melt structure with fluorine addition has been investigated using molecular dynamics (MD) simulation for the CaO–SiO2–CaF2 and CaO–Al2O3–CaF2 ternary slag system. By analyzing the coordination number of the network framework, the results indicate that the structure of Si–O tetrahedron is more stable than the structure of Al–O tetrahedron. F− ions are dominantly coordinated with Ca2+, there is a dynamic equilibrium between Ca2+ and the coordination anions (O2− and F−) in both systems, and the total coordination number (CN) is maintained between 6 and 7. The analysis of the distribution of oxygen types demonstrates the degree of polymerization (DOP) of network structure in CaO–SiO2–CaF2 system is lower than that in CaO–Al2O3–CaF2 system. Although the addition of CaF2 can lower the viscosity of both slag systems, the microscopic reasons for that are completely different: in CaO–SiO2–CaF2 system, CaF2 actually acts as network diluent, and creates the space where particles can move longer. But in CaO–Al2O3–CaF2 system, CaF2 can depolymerize the network structure of the melt.

To release the environmental pressure from the massive discharge of bauxite residue (red mud), a novel recycling method of red mud in steel making process was investigated through high-temperature experiments and thermodynamic analysis. The results showed that after the reduction roasting of the carbon-bearing red mud pellets at 1100–1200 °C for 12–20 min, the metallic pellets were obtained with the metallization ratio of ≥88%. Then, the separation of slag and iron achieved from the metallic pellets at 1550 °C, after composition adjustment targeting the primary crystal region of the 12CaO·7Al₂O₃ phase. After iron removal and composition adjustment, the smelting-separation slag had good smelting performance and desulfurization capability, which meets the demand of sulfurization flux in steel making process. The pig iron quality meets the requirements of the high-quality raw material for steel making. In virtue of the huge scale and output of steel industry, the large-scale consumption and zero-waste recycling method of red mud was proposed, which comprised of the carbon-bearing red mud pellets roasting in the rotary hearth furnace and smelting separation in the electric arc furnace after composition adjustment.