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The structures of the CaO-P2O5-SiO2 slag system with varying P2O5/SiO2 ratios at a fixed CaO content have been investigated by molecular dynamics simulation using the pairwise potential model. The results showed that the average bond lengths of Si-O and P-O were 1.610 « 0.001i and 1.531 « 0.005i in the examined range of the P2O5/SiO2 ratio. More than 95% Si and P ions were 4-coordinated and formed tetrahedral structures. Average coordination numbers of P-O and Si-O decreased slightly while average coordination number of Ca-O revealed a rising trend with the addition of P2O5. The non-bridging oxygens (Si-O-Ca and P-O-Ca) were the overwhelming majority and further increased with the substitution of SiO2 by P2O5, which results in the decrease of the polymerization constant Kp. The numbers of Si and P groups linked to a tagged Si or P tetrahedron (Qn speciation) characterized the polymerization degree of the slag system. The Q0 of both P and Si declined remarkably with the increase of P2O5. Correspondingly, (Q1 + Q2 + Q3 + Q4) of Si and P increased observably, implying that the polymerization degree of the slag system was enhanced. [doi:10.2320/matertrans.M2014363]

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Molecular Dynamics Analysis of the Microstructure of the CaO-P&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;5&lt;/sub&gt;-SiO&lt;sub&gt;2&lt;/sub&gt; Slag System with Varying P&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;5&lt;/sub&gt;/SiO&lt;sub&gt;2&lt;/sub&gt; Ratios