A two-step mechanism in nucleation of solid silica from Fe-O-Si melt

In order to control the structure and size distribution of silica inclusions in high purity steel, it is necessary to understand the nucleation mechanism of solid silica in molten steel. In high temperature reactions, crystallization begins with nucleation, which plays a crucial role in determining the structure and size of solid products. Nucleation originates in the formation of product intermediates. The structure and thermodynamic properties of silica clusters as the intermediate of solid silica products during nucleation were calculated by density functional theory. Comparison of thermodynamic properties of silica clusters and silicon deoxidation equilibrium experiment in liquid iron results shows the silica clusters with most of the dissolved silicon and oxygen in equilibrium; the molten iron silicon deoxidation reaction ([Si] [Formula: see text] [O] [Formula: see text] cannot reach thermodynamic equilibrium state, and some deoxidation products could only exist in the form of silica clusters but not the solid silica. Therefore, the nucleation process of solid silica in Fe-O-Si melt can be considered as a two-step process with silica clusters as intermediates. Finally, there are two paths of solid silica inclusion formation: one is that in the molten iron, the dissolved silicon reacts with the dissolved oxygen to form silica clusters, and clusters further nucleate and grow up; the second one is that silica clusters directly crystallized during the cooling process of the melt.