Structural Properties of Molten CaO–SiO2–P2O5–FeO System

Abstract

AbstractThe structural properties of molten CaO–SiO2–P2O5–FeO slag system with varying slag basicity have been investigated by molecular dynamic (MD) simulations using the pairwise potential model. The result shows that more than 95 % Si and 98 % P are four coordinated and form tetrahedral structures. Non-bridging oxygen occupies a predominant position in the system. With basicity increasing from 0.6 to 1.5, the proportion of non-bridging oxygen increases from 66.3 % to 77.3 %, whilst the bridging oxygen decreases from 30.1 % to 10.2 %. Both the result of MD simulations and Raman spectroscopic analysis show the proportion of Q0 increases with increasing slag basicity, whilst Q2 and Q3 decrease. The degree of polymerization of CaO–SiO2–P2O5–FeO system decreases with increasing slag basicity.