Cluster homology analysis of topological short-range order in Cu-Zr metallic glasses

• A cluster homology method was developed to analyze topology of atomic clusters in metallic glasses. • Second persistent homology (PD2) reveals topological short-range order in Cu-Zr metallic glasses. • Cu-centered clusters exhibit concentrated distributions in PD2, indicating strong topological order. • Topological features differ from those of crystalline clusters and regular icosahedra. • Cluster homology captures glass formation process and reflects cooling rate effects. We developed a cluster homology analysis method that enables the identification of the topological short-range order associated with the shape of atomic clusters in metallic glasses. In this analysis, the first-nearest-neighbor atoms of each atom are extracted to construct a persistence diagram where each point represents an atomic cluster. We applied this method to the structural models of Cu 64 Zr 36 metallic glasses obtained from molecular dynamics simulations. By comparing the persistence diagrams with those of related crystalline structures and ideal regular icosahedra, we reveal that atomic clusters in Cu 64 Zr 36 metallic glasses possess strong topological order with a unique feature.