{"title":"Structure and Density Heterogeneities of Silica Glass: Insight from Datamining Techniques","authors":"Nguyen Van Hong","doi":"10.1007/s12633-024-03148-9","DOIUrl":null,"url":null,"abstract":"<p>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.</p>","PeriodicalId":776,"journal":{"name":"Silicon","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Silicon","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1007/s12633-024-03148-9","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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.
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.