Revealing the Void-Size Distribution of Silica Glass using Persistent Homology

TL;DR

This paper employs persistent homology to analyze the medium-range structure of silica glass, revealing void-size distributions and topological transitions that were previously difficult to characterize.

Contribution

It introduces a novel application of persistent homology for analyzing the void distribution in silica glass, offering a more comprehensive topological perspective than traditional methods.

Findings

Identified subtle topological transitions in silica glass structure

Provided a robust method for extracting void distributions

Revealed new insights into medium-range order in glasses

Abstract

Oxide glasses have proven to be useful across a wide range of technological applications. Nevertheless, their medium-range structure has remained elusive. Previous studies focused on the ring statistics as a metric for the medium-range structure, which, however, provides an incomplete picture of the glassy structure. Here, we use atomistic simulations and state-of-the-art topological analysis tools, namely persistent homology (PH), to analyze the medium-range structure of the archetypal oxide glass (Silica) at ambient temperatures and with varying pressures. PH presents an unbiased definition of loops and voids, providing an advantage over other methods for studying the structure and topology of complex materials, such as glasses, across multiple length scales. We captured subtle topological transitions in medium-range order and cavity distributions, providing new insights into glass structure. Our work provides a robust way for extracting the void distribution of oxide glasses based on persistent homology.