Study on Micro Structural Properties of Alkali - Doped SiO2 Melt Using Molecular Dynamics Simulation

G.T.T. Trang *

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

P.H. Kien

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

X.T. Tuyet

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

T.T.Q. Như

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

P. D. Quang

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

*Author to whom correspondence should be addressed.


Abstract

Molecular dynamics (MD) simulation could provide details about local microstructure at atomic level, so we use this method to investigate micro-structural properties of sodium in Na2O-doped SiO2 melt. Additionally, we calculated the Voronoi polyhedrons to determine the spatial distribution of atoms in the simulation models. The result shows that many bridging oxygen (BO) polyhedrons and all Si-polyhedrons do not contain Na atoms. Most non-bridging oxygen (NBO) polyhedrons contain 2, 1 or no Na atoms, where BO, NBF is the O bonded with 2 and 1 or no Si, respectively. Average volume per polyhedron decreases in order: NBFx-polyhedron ® BOx-polyhedron ® Six-polyhedron. Na atoms are found in NBFx-polyhedrons and frequently move through them leading to very fast diffusivity of Na in comparison with Si and O. The simulation shows that the number of neighbors around the NBFx-polyhedron is larger than that around the BOx-polyhedron.

Keywords: Na2O-doped SiO2, sodium, voronoi polyhedron, micro-structure, subnets


How to Cite

Trang, G.T.T., P.H. Kien, X.T. Tuyet, T.T.Q. Như, and P. D. Quang. 2024. “Study on Micro Structural Properties of Alkali - Doped SiO2 Melt Using Molecular Dynamics Simulation”. Asian Journal of Applied Chemistry Research 15 (4):71-78. https://doi.org/10.9734/ajacr/2024/v15i5297.