PREDICTION OF SHEAR TRANSFORMATION ZONES IN METALLIC GLASSES BASED ON LAPLACIAN OF ATOMIC VOLUME

Abstract

Shear transformation zone (STZ), as a basic characteristic unit of plastic events in metallic glasses (MGs), has been widely accepted by researchers, but the source of its origin and activation mechanism are still controversial. Deformation behaviours of Cu$_{64}$Zr$_{36}$ MGs under simple shear loadings are investigated using molecular simulation method in this paper. The results indicate that the activation locations of STZ are related to the initial configuration of MGs. Though the field of atomic volume and its gradient are a direct representation of the local atomic structural heterogeneity of MGs, they lack an obvious correlation to the regions of STZ activation. A new local structural parameter $\xi $ is proposed in this paper based on the initial configuration of MG to predict the potential regions of STZ. $\xi $ is the product of two factors: the Laplacian of atomic volume field (AVF) and the absolute difference between components of the gradient of AVF. Vectors of the AVF gradient present a distribution pattern of pointing inside if the Laplacian of AVF is negatively large, representing the localized soft regions in MGs. The absolute difference of AVF gradient components is used to select different patterns of the AVF gradient distribution. Furthermore, the relationship among structural parameter $\xi $, nonaffine displacement and shear localization is established, revealing that only certain patterns of AVF gradient distribution would lead to nonaffine displacements field strengthening shear localization, which is more likely to result in activation of STZs. The correlation analysis shows that the averaged spatial correlation index of $\xi $ and STZ is larger than 78%, so $\xi $ can be used as an effective parameter for predicting the activation regions of STZs in MGs. Moreover, the ideology of using Laplacian of local AVF in predicting potential STZ regions in MGs would bridge the analysis between atomic simulations of MGs, the mechanism of STZ activations and the traditional mechanical theory.