The Microstructural Transformation and Dynamical Properties in Sodium-silicate: Molecular Dynamics Simulation
Main Article Content
Abstract
Molecular dynamics simulation of sodium-silicate has been carried out to investigate the microstructural transformation and diffusion mechanism. The microstructure of sodium silicate is studied by the pair radial distribution function, distribution of SiOx (x=4,5,6), OSiy (y=2,3) basic unit, bond angle distribution. The simulation results show that the structure of sodium silicate occurs the transformation from a tetrahedral structure to an octahedral structure under pressure. The additional network-modifying cation oxide breaking up this network by the generation of non-bridging O atoms and it has a slight effect on the topology of SiOx and OSiy units. Moreover, the diffusion of network- former atom in sodium-silicate melt is anomaly and diffusion coefficient for sodium atom is much larger than for oxygen or silicon atom. The simulation proves two diffusion mechanisms of the network-former atoms and modifier atoms.
Keywords:
Molecular dynamics, microstructural transformation, mechanism diffusion, sodium-silicate
References
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https://doi.org/10.1103/PhysRevB.75.012201.
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https://doi.org/10.1021/acs.jpcb.6b09664.
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[20] H.A. Schaeffer, Ceramic materials 64, (2012) 156.
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[25] M.Bauchy, Structural, vibrational, and elastic properties of a calcium aluminosilicate glass frommolecular dynamics simulations: The role of the potential, J Chem Phys. 141 (2014) 024507
https://doi.org/10.1063/1.4886421.