Network cavity, spatial distribution of sodium and dynamics in sodium silicate melts

Van, To Ba; Hung, P. K.; Vinh, L.T.; Hà, Nguyễn Thị Thanh; San, L. T.; Noritake, Fumiya

doi:10.1007/s10853-019-04232-x

Cited by 7 publications

(1 citation statement)

References 31 publications

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“…Davidenko et al suggested that a distribution where increasing alkali oxide content causes homogeneous, increasing disruption to the Si-O network of pure SiO 2 is in conflict with the highly nonlinear dependence of viscosity on alkali concentration [ 20 ]. In accordance with other studies [ 21 , 22 , 23 , 24 ], the existence of the decoupling of alkali diffusion and diffusive transport in the relatively immobile Si-O network is proposed to interpret the fast diffusivity of alkali ions. The pre-peak at 0.9 Å −1 in the structure factor measured experimentally for alkali silicates is evidence for the diffusion pathway.…”

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confidence: 84%

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

Kien,

Trang

2024

IJMS

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Based on nanoarchitectonics and molecular dynamics simulations, we investigate the structural properties and diffusion pathway of Na atoms in sodium trisilicate over a wide temperature range. The structural and dynamics properties are analyzed through the radial distribution function (RDF), the Voronoi Si- and O-polyhedrons, the cluster function fCL(r), and the sets of fastest (SFA) and slowest atoms (SSA). The results indicate that Na atoms are not placed in Si-polyhedrons and bridging oxygen (BO) polyhedrons; instead, Na atoms are mainly placed in non-bridging oxygen (NBO) polyhedrons and free oxygen (FO) polyhedrons. Here BO, NBO, and FO represent O bonded with two, one, and no Si atoms, respectively. The simulation shows that O atoms in sodium trisilicate undergo numerous transformations: NBF0 ↔ NBF1, NBF1 ↔ NBF2, and BO0 ↔ BO1, where NBF is NBO or FO. The dynamics in sodium trisilicate are mainly distributed by the hopping and cooperative motion of Na atoms. We suppose that the diffusion pathway of Na atoms is realized via hopping Na atoms alone in BO-polyhedrons and the cooperative motion of a group of Na atoms in NBO- and FO-polyhedrons.

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