Abstract
This study investigated the pressure-induced structural transformation and micro-phase separation of the CaO-P2O5-SiO2 system at 3000 K and in the pressure range of 0–100 GPa based on molecular dynamics simulations. The structural characteristics were investigated based on the short range order, intermediate range order, and glassy network structure. The evolution of the local environment of network-forming ions (P5+, Si4+) and clustering behavior of network modifiers (Ca2+ ions) were clarified based on the radial distribution function, coordination number, and O-(P, Si, Ca) linkage distribution. The topologies of TOx (T = Si, P; x = 4, 5, 6) polyhedra were determined using the bond angle and bond length distribution. The linkages among TOx polyhedra, Ca2+ ion distribution, compositional and structural heterogeneities, micro-phase separation, and mechanism of Ca2+ incorporation into glassy networks were also visually analyzed and investigated in detail.
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