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<p>Molecular dynamics simulations were conducted to investigate diffusion in sodium silicate glasses at temperatures of 973, 1173, and 1373&#xa0;K, with a focus on Na<sup>+</sup> transport through simplexes. The result shows that the simplexes completely cover the depolymerized region of the silicate network and exhibit broad distributions in radius and number of bridging oxygens (n<sub>BO</sub> = 0, 1, 2, 3, and 4). Sodium ions are found to preferentially occupy and migrate through large simplexes (or simplexes with low n<sub>BO</sub>), which facilitates very fast sodium diffusivity compared to Si and O. We have established an expression for sodium diffusion constant based on the mean square displacement of sodium per simplex and the average time spent by Na on simplex (t<sub>S</sub>). The analysis reveals that the changes in sodium diffusivity with temperature or SiO<sub>2</sub> content are primarily attributed to varying t<sub>S</sub>.</p>

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Study of depolymerized region of silicate network and diffusion mechanism in sodium silicate glass: molecular dynamics simulation

  • 期刊论文

  • 发表日期：

    2025年8月13日

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  • Lien T. Pham,
  • Thao T. Nguyen,
  • Yen V. Nguyen,
  • Hung K. Pham

摘要

Molecular dynamics simulations were conducted to investigate diffusion in sodium silicate glasses at temperatures of 973, 1173, and 1373 K, with a focus on Na+ transport through simplexes. The result shows that the simplexes completely cover the depolymerized region of the silicate network and exhibit broad distributions in radius and number of bridging oxygens (nBO = 0, 1, 2, 3, and 4). Sodium ions are found to preferentially occupy and migrate through large simplexes (or simplexes with low nBO), which facilitates very fast sodium diffusivity compared to Si and O. We have established an expression for sodium diffusion constant based on the mean square displacement of sodium per simplex and the average time spent by Na on simplex (tS). The analysis reveals that the changes in sodium diffusivity with temperature or SiO2 content are primarily attributed to varying tS.