Correlation between the topologically close-packed structure and the deformation behavior of metallic Cu_64.5Zr_35.5

The topologically close-packed (TCP) structural characteristics in a model metallic glass (MG) of Cu_64.5Zr_35.5 have been investigated by molecular dynamics simulations. A group of structural indicators based on the largest standard cluster (LaSC) have been correlated with the non-affine displacement (D²) of atoms, so as to reveal the hidden correlation between local structures and deformation behavior of Cu_64.5Zr_35.5 during compression. It was found that the 15 types of Top-10 LaSCs are all TCP-like ones, among which the most numerous icosahedron (Z12 and 1-Z12) decreases in population sharply and moderately during respectively the elastic and yield region of compression; while in the fluid-flow region, the number of all Top-10 LaSCs tends to be almost constant. Low-D² atoms prefer to link with each other; while medium-D² atoms act as transition structures between backbone areas and deformation areas. Most interestingly, the deformation response of TCP-like atoms is not only determined by its nearest neighbor characteristics, but also depends on the linkage with other atoms. In addition, icosahedral atoms with a higher degree of medium range five-fold symmetry (MRFFS) are more resistant to the stress-induced deformation. Therefore, the TCP characteristics, including its nearest neighbor feature and the inter-connection between TCP LaSCs, are closely related with the deformation behavior of atoms, especially the MRFFS (up to 5 layers) of icosahedral atoms. These findings shed new light on the understanding of the relationship between microstructure and deformation response of MGs, which will promote the development of deformation theory of MGs.