论文标题
用于揭示二氧化硅玻璃密度异常的结构起源的拓扑数据分析
Topological data analysis for revealing structural origin of density anomalies in silica glass
论文作者
论文摘要
拓扑数据分析（TDA）是一种新的新兴和强大的工具，可以理解多尺度数据的中等范围结构排序。这项研究研究了使用TDA从拓扑视角从液体二氧化硅冷却过程中观察到的密度异常。在冷却过程中，液体二氧化硅的密度不会单调增加。相反，它显示出最大值和最小值。尽管做出了巨大的努力，但这些密度异常的结构起源尚未清楚地理解。我们的方法表明，在我们的MD模拟中观察到最大和最小密度的温度下，-SI-SI-网络的一维拓扑变化，而-O-O-O-和-SI-O-网络在较低温度下变化的温度变化。传统环分析也支持这些结果。我们的工作证明了新拓扑技术在理解玻璃材料的过渡方面的价值，并阐明了玻璃液体过渡的表征。
Topological data analysis (TDA) is a new emerging and powerful tool to understand the medium range structure ordering of multi-scale data. This study investigates the density anomalies observed during cooling of liquid silica from topological point of view using TDA. The density of liquid silica does not monotonically increase during cooling; it instead shows a maximum and minimum. Despite tremendous efforts, the structural origin of these density anomalies is not clearly understood. Our approach reveals that the one-dimensional topology of the -Si-Si- network changes at the temperatures at which the maximum and minimum densities are observed in our MD simulations, while those of the -O-O- and -Si-O- networks change at lower temperatures. These results are also supported by conventional ring analysis. Our work demonstrates the value of new topological techniques in understanding the transitions in glassy materials and sheds light on the characterization of glass-liquid transitions.
