Molecular dynamics simulation of structural signals of shear-band formation in Zr46Cu46Al8 metallic glasses

Abstract

The evolution from initiation to formation of a shear band in Zr46Cu46Al8 metallic glasses is presented via molecular dynamics simulation. The increase in number and the decrease in average size of clusters with the quasi-nearest atoms being 0 correspond to the shear-band evolution from initiation to formation. When the shear band is completely formed, the distribution of the bond orientational order q6 reaches a minimum. The maximum of the number of the polyhedral loss of Cu-centered < 0, 0, 12, 0 > and the minimum of the number of the polyhedral loss of Zr-centered < 0, 2, 8, 5 > correspond to the shear-band formation. These findings provide a strong foundation for characterizing the evolution from initiation to formation of shear bands.