Amphoteric behavior of component and microstructure feature on CaO-Al2O3-TiO2 ternary melt by molecular dynamics simulation

Amphoteric oxides, Al2O3 and TiO2, are essential compositions in metallurgical melts and have an important role in regulating slag performance. In this study, the structural characteristics of the CaO-Al2O3-TiO(2 )ternary melt, such as local structural order and particle coordination changes, are investigated by molecular dynamics simulation. The effects of Al2O3 and TiO2 on the microstructure of various melts and their role differences are analyzed. The results show that the amphoteric behavior of TiO2 dominate with low titanium concentration ranging from 3 mol% to 18 mol%. It promotes the change of Al2O3 from acidic to alkaline. Meanwhile, the value of (NBO/T) increases and the melt's viscosity decreases. In addition, the amphoteric behavior of TiO2 dominate in the high titanium system, ranging from 52 mol% to 66 mol% of TiO2 concentration. It promotes the conversion of TiO2 to alkaline. Meanwhile, the melt polymerization and viscosity are enhanced. As for the 'aluminum avoidance principle', it only applies to low-titanium system and invalid in high-titanium system.