Unveiling the Formation of Shear Bands in Metallic Glass—A Hypothesis on the Influence of Low-Density Regions and Density Fluctuations

Localized shear phenomena play a crucial role in the deformation of bulk metallic glasses (BMGs), leading to the formation of shear bands. Molecular dynamics (MD) simulations serve as a powerful tool for replicating and analyzing this shear banding process. Typically, MD simulations require high strains or pre-existing voids to induce shear bands. In this study, we introduce low-density areas by creating a vacancy density of ~1% within a narrow band to facilitate shear band formation. In addition, we quantitatively define the shear band width and critical strain, and analyze the impact of these low-density areas on shear band development.