N. T. Nhan, P. T. Lien, P. H. Kien, L. T. San, P. K. Hung
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引用次数: 0
摘要
通过对硅酸钠玻璃进行分子动力学模拟,我们研究了钠在 Voronoi Si 和 O 多面体中的运动。结果表明,硅多面体中几乎不存在钠原子,非桥接氧和游离氧多面体中的钠数量密度比桥接氧多面体中的钠数量密度大 2.5 - 10.5 倍。非桥接氧和自由氧多面体占据的空间体积占体系总体积的 25% 到 66% 不等。模拟结果表明,Na 原子经常沿着非桥接氧和自由氧多面体移动,而很少沿着桥接氧多面体移动。此外,Na 原子还经常离开并返回起始多面体。这种移动导致了相关系数 F 的降低。该体系包含未连接的钠移动区域,这些区域由通过优先移动路径相互连接的多面体组成。随着二氧化硅含量的减少,该系统具有较长的扩散路径。我们发现,随着温度或 SiO2 含量的变化,F 的变化明显大于 ξ 或 \({d}^{2})。此外,我们还发现 D 与 F 呈线性关系。
Study of Diffusion in Sodium Silicate Glass Using Molecular Dynamics Simulation
Using molecular dynamics simulation on sodium silicate glass we have investigated the sodium motion through Voronoi Si and O polyhedrons. The result shows that Na atoms are almost not present in Si polyhedrons, and sodium number density in non-bridging oxygen and free oxygen polyhedrons is larger by 2.5 – 10.5 times than in bridging oxygen polyhedrons. The volume of space occupied by non-bridging oxygen and free oxygen polyhedrons varies from 25 to 66% of total volume of system. The simulation reveals that Na atoms move frequently along non-bridging oxygen and free oxygen polyhedrons and rarely along bridging oxygen polyhedrons. Moreover, they often leave and comeback to starting polyhedron. Such movement is responsible for decreasing the correlation factor F. The system contains unconnected sodium mobile regions which consists of polyhedrons connected with each other by preferential moving paths. With decreasing SiO2 content the system possesses long diffusion pathways. We have established the expression for sodium diffusion constant D via the rate of hops ξ, average square distance per visiting polyhedron \({d}^{2}\) and factor F. We find that as the temperature or SiO2 content changes, the variation of F is significantly larger either than ξ or \({d}^{2}\). Moreover, the dependence of D on F is found linear.
期刊介绍:
The journal Silicon is intended to serve all those involved in studying the role of silicon as an enabling element in materials science. There are no restrictions on disciplinary boundaries provided the focus is on silicon-based materials or adds significantly to the understanding of such materials. Accordingly, such contributions are welcome in the areas of inorganic and organic chemistry, physics, biology, engineering, nanoscience, environmental science, electronics and optoelectronics, and modeling and theory. Relevant silicon-based materials include, but are not limited to, semiconductors, polymers, composites, ceramics, glasses, coatings, resins, composites, small molecules, and thin films.