Pressure-induced structural change of CaO-Al2O3-SiO2 melt: Insight from molecular dynamics simulation

NV Hong and NTT Ha and PK Hung and T Iitaka, MATERIALS CHEMISTRY AND PHYSICS, 236, UNSP 121839 (2019).

DOI: 10.1016/j.matchemphys.2019.121839

Short-range and intermediate-range order structures as well as network structure of multicomponent oxide system (CaO-Al2O3-SiO2) under compression are investigated by molecular dynamics simulation (MDS). The short-range order structure is clarified via investigation of pair- radial distribution function (PRDF), coordination number distribution and topology of TOx (T= Al, Si; x = 3, 4, 5, 6) units. The intermediate- range order structure and -T-O- network structure are clarified through investigation of distribution of OMy (M = Si, Al, Ca; y = 2, 3, 4, 5) linkages and T-O-T bond angles between adjacent TO,-units. The distribution of bridging-oxygens (BO), nonbridging oxygens (NBO), and TOx-cluster size is also investigated to clarify the degree of polymerization of -T-O-network under compression. The pressure-induced structural change, incorporation mechanism of Ca2+ cations into -T-O- network, aluminum avoidance as well as the compositional and structural heterogeneities (microphase separation) in CaO-Al2O3-SiO2 melt are also discussed in detail.

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