Study of diffusion and local structure of sodium-silicate liquid: the molecular dynamic simulation

Pham Khac Hung (), Fumiya Noritake, Luyen Thi San, To Ba Van and Le The Vinh ()
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Pham Khac Hung: Simulation in Materials Science Research Group, Ton Duc Thang University
Fumiya Noritake: Graduate Faculty of Interdisciplinary Research, University of Yamanashi
Luyen Thi San: Hanoi University of Science and Technology
To Ba Van: Simulation in Materials Science Research Group, Ton Duc Thang University
Le The Vinh: Simulation in Materials Science Research Group, Ton Duc Thang University

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 10, 1-11

Abstract: Abstract A systematic analysis on sodium-silicate melt with various silica contents was carried out. The simulation revealed two diffusion mechanisms occurred in the melt: the bond-breaking and hopping between sites. The local structure was analyzed through T-simplexes. It was revealed that T-clusters have a non-spherical shape and represent the diffusion channel, in which Na atoms are dominant, but no any O atoms are located. The SiO2-poor melt acquires a long channel. In contrast, the SiO2-rich melt consists of unconnected short channels. The simulation also revealed the immobile and mobile regions which differ in local structure and constituent composition. We propose a new CL-function to characterizing the spatial distribution of different atom component. The spatial distribution of mobile and immobile atoms is found quite different. In particular, the immobile atoms are concentrated in high-density regions possessing very large density of immobile atoms. The spatial distribution of mobile atoms in contrast is more homogeneous.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80169-5

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