{"title":"Structure of Liquid SiO2 and Two-phase Model: Insight From Data Mining Techniques","authors":"Lan Thi Mai, Dung Tri Pham, Van Hong Nguyen","doi":"10.1007/s12633-025-03338-z","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, data mining techniques and Molecular Dynamics simulations were used to investigate the two-phase model of liquid SiO<sub>2</sub>. Analysis of the Si–Si distance distribution revealed two distinct phases: a high-density (HD) phase and a low-density (LD) phase. The DBSCAN clustering algorithm identified spatial heterogeneities in structure and density. Further analysis showed significant differences in the intermediate-range order between the phases, while local structural investigations revealed that the HD phase forms grain-like clusters, similar to polycrystalline materials. These findings provide new insights into the structural complexity of silica, enhancing our understanding of SiO<sub>2</sub> at the atomic scale and aiding the design of silica-based materials.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 9","pages":"2171 - 2178"},"PeriodicalIF":3.3000,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Silicon","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12633-025-03338-z","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, data mining techniques and Molecular Dynamics simulations were used to investigate the two-phase model of liquid SiO2. Analysis of the Si–Si distance distribution revealed two distinct phases: a high-density (HD) phase and a low-density (LD) phase. The DBSCAN clustering algorithm identified spatial heterogeneities in structure and density. Further analysis showed significant differences in the intermediate-range order between the phases, while local structural investigations revealed that the HD phase forms grain-like clusters, similar to polycrystalline materials. These findings provide new insights into the structural complexity of silica, enhancing our understanding of SiO2 at the atomic scale and aiding the design of silica-based materials.
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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