Molecular Dynamics Study of the Structural Properties with Varying B2O3/SiO2 Ratios in the System CaO-SiO2-B2O3

The structural properties for ternary molten CaO–SiO2–B2O3 system with varying B2O3/SiO2 ratios at a fixed CaO content were calculated by molecular dynamics (MD) simulation. The simulation results revealed that with the increasing of B2O3/SiO2 mol ratio, the bond length of B-O was approximately constant at 1.35 Å, and the coordination number for B (CNB-O) was observed to vary from 3.40 to 3.51, and the average angle of O-B-O increases from 105° to nearly 120°, implying that the geometric stability of structure is reducing sharply. AlsoQ3 andQ4 tetrahedral species (tetrahedron with three and four bridging oxygens respectively) decrease with the increasing of B2O3/SiO2 mol ratio, and the proportion of (Q3 + Q4) decrease linearly from 0.6 to nearly 0, suggesting that B2O3 may behave as a network-breaking basic oxide in the CaO–SiO2–B2O3 system.