Intermediate range order and two-state model: polyamorphism of GeO₂ system insight from molecular dynamics data mining analytics

Abstract Polyamorphism, the existence of multiple amorphous states in a single material, has been observed in the glass-forming system GeO 2 . This study investigates the intermediate range order, two-state model and polyamorphism in GeO 2 system using molecular dynamics (MD) simulation and MD data mining analytics. Analysis of the Ge-Ge distance distribution revealed the presence of distinct high-density (HD) and low-density (LD) regions in the GeO 4 tetrahedral network. The number of clusters was optimized using the silhouette score. Spatial mapping of the HD and LD regions indicated their non-uniform distribution. The distributions of atomic pair distances, O–Ge–O bond angles, and Ge–O–Ge bond angles differ between the HD and LD regions, supporting the two-state model and polyamorphism in GeO 2 . These insights into the intermediate-range order enhance understanding of the structural origins of GeO 2 polyamorphism.