Structural Properties of Liquid CaO–SiO2–P2O5 System

Crystalline structure of CaO-P2O5-SiO2 system at 3,000 K were investigated by molecular dynamic simulation. The models with different concentrations P2O5 (5-40 mol%) constructed using Born-Mayer-Huggins potentials. size was from 5,270-5,520 atoms. local environment elements and glassy-network in detail. radial distribution functions (RDFs) showed that the average first nearest neighbor distances for Ca-O, P-O Si-O 2.28-2.3Å, 1.56-1.58Å 1.64-1.68Å, respectively. BO fraction increases NBO ratio decreases uptrend concentration P2O5. change content also changes structures [SiO4] [PO4] tetrahedrons clusters.