Molecular Dynamics Study of Structural and Transport Properites of FeO-SiO2-V2O3 System

To improve extraction of vanadium from vanadium slag, a better understanding of the structure and physicochemical properties relation of FeO-SiO₂-V₂O₃ system is very important. In this study, the structural and transport properties of the FeO-SiO₂-V₂O₃ system were investigated by means of molecular dynamics simulation with the molar fraction of V₂O₃ varying from 0 to 20% at a fixed FeO/SiO₂ ratio of 1.5. It was found that with the addition of V₂O₃, Si remains tetrahedral coordination while the coordination number of V increased gradually from 4.56 to 5.06. The fraction of Q4 (tetrahedron with 4 bridging oxygen (BO)) decrease while non-bridging oxygen (NBO) increase suggesting that depolymerization of the network, and the variation of the self-diffusion coefficients of different ions also agree with the structural findings. Thus, V₂O₃ is regarded a basic-like oxide which acts as network modifier and then decreases the viscosity of the FeO-SiO₂-V₂O₃ system.