Influence of Magnetic Fields on Microstructure and Ionic Motion in CaO-SiO2-CaF2 Melts: A Molecular Dynamics Study

This study utilized high-precision molecular dynamics (MD) simulations to examine the impact of magnetic fields (MFs) on CaO-SiO2-CaF2 melts, revealing that Si-O bonds exhibit the highest stability, followed by Ca-F and Ca-O bonds, while Si-F bonds fail to form stable coordination structures. Although MFs minimally affect Si-O bond lengths, they significantly weaken Ca-F and Ca-O bond energies, inducing notable structural modifications. With increasing MF intensity, Si-O-Si bond angles contract, Si4+ distances decrease, and the network structure becomes more compact due to enhanced Lorentz forces that restrict ion mobility and drive structural reorganization from Q0/Q1 to Q3/Q4 units (where Q0-Q4 represent silicate units with 0-4 bridging oxygens). These structural changes correlate well with experimental viscosity trends under MFs, and the close agreement between simulated viscosity predictions and experimental data validates the accuracy of the MD simulation approach, providing crucial atomic-scale insights into MF-induced structural evolution in molten systems for industrial applications.