Effects of CaO and MgO on the Local Structure and Transport Characteristics of Titanate System: Insights from Molecular Dynamics Simulations

MC Yao and J Hu and HH Ye and FZ Fu and JH Lin and HL Fan and RX Wang and ZF Xu, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 56, 1806-1818 (2025).

DOI: 10.1007/s11663-025-03458-2

The transport characteristics of titanate system have critical and directly impacts on the smooth operation of reduction smelting, the mass transfer within the reduction process, the rate of reduction reaction, the separation efficiency of metal iron from the slag, and the service life of the furnace lining. Molecular dynamics simulations were employed to investigate the impacts of alkaline earth metal oxides on the local structure and transport characteristics of titanate system. The results show that the reduction magnitude for the average coordination number of TiOn polyhedra in TiO2-FeO-MgO system drops more significantly than that in TiO2-FeO-CaO system, when CaO and MgO contents rise. Both Ca2+ and Mg2+ ions can cause the conversion of the tri-coordinated oxygen to non-bridge oxygen and free oxygen, weakening the overall strength of network skeleton. When CaO and MgO contents rise, the difference of average clustering coefficients between two titanate systems becomes larger. The ability of network modification of Ca2+ ion is weaker than that of Mg2+ ion in titanate system. The viscosity of TiO2-FeO-MgO system is lower than that of TiO2-FeO-CaO system with the same content of CaO and MgO. Moreover, the viscosity of TiO2-FeO-MgO system drops more significantly than that of TiO2-FeO-CaO system. The results will lay a theoretical basis for the low-carbon and efficient preparation of high-quality titanium slag.

Return to Publications page