Revealing hidden medium-range order in amorphous materials using topological data analysis.

Abstract

Despite the numerous technological applications of amorphous materials, such as glasses, the understanding of their medium-range order (MRO) structure-and particularly the origin of the first sharp diffraction peak (FSDP) in the structure factor-remains elusive. Here, we use persistent homology, an emergent type of topological data analysis, to understand MRO structure in sodium silicate glasses. To enable this analysis, we introduce a self-consistent categorization of rings with rigorous geometrical definitions of the structural entities. Furthermore, we enable quantitative comparison of the persistence diagrams by computing the cumulative sum of all points weighted by their lifetime. On the basis of these analysis methods, we show that the approach can be used to deconvolute the contributions of various MRO features to the FSDP. More generally, the developed methodology can be applied to analyze and categorize molecular dynamics data and understand MRO structure in any class of amorphous solids.