Structure and Density Heterogeneities of Silica Glass: Insight from Datamining Techniques

IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Silicon Pub Date : 2024-09-19 DOI:10.1007/s12633-024-03148-9
Nguyen Van Hong
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Abstract

In this study, we used computer simulations of molecular dynamics to investigate structure and density heterogeneities of silica glass at glass transition temperature, 1475 K. We employed machine learning and data analysis techniques to gain a detailed understanding of the atomic-level structure of the silica glass. The investigation found that the network structure of the silica glass is composed of clusters with varying structures and densities. This structural heterogeneity with clusters is similar to the grains seen in polycrystalline materials. This observation indicates that silica glass can exist in multiple amorphous structural forms, analogous to polymorphism in crystalline materials. Additionally, we applied detailed 3D visualizations to effectively represent the structural characteristics of the silica glass. These visualizations provided valuable insights into the complex and heterogeneous nature of the silica network.

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硅玻璃的结构和密度异质性:数据挖掘技术的启示
在这项研究中,我们利用分子动力学计算机模拟来研究玻璃转化温度(1475 K)下二氧化硅玻璃的结构和密度异质性。调查发现,二氧化硅玻璃的网络结构由结构和密度各不相同的簇组成。这种结构上的异质性与多晶材料中的晶粒相似。这一观察结果表明,硅玻璃可以多种非晶结构形式存在,类似于晶体材料中的多晶体。此外,我们还应用了详细的三维可视化技术,以有效呈现硅玻璃的结构特征。这些可视化技术为了解二氧化硅网络的复杂性和异质性提供了宝贵的见解。
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来源期刊
Silicon
Silicon CHEMISTRY, PHYSICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
5.90
自引率
20.60%
发文量
685
审稿时长
>12 weeks
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.
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