Topological data analysis for revealing structural origin of density anomalies in silica glass

TL;DR

This paper uses topological data analysis to uncover the structural origins of density anomalies in silica glass during cooling, revealing network topology changes at specific temperatures.

Contribution

It introduces a novel application of TDA to identify topological changes in silica networks correlating with density anomalies during cooling.

Findings

Topology of -Si-Si- network changes at density extremum temperatures

-O-O- and -Si-O- networks change at lower temperatures

Conventional ring analysis supports topological findings

Abstract

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.