Atomic structure evolution of (CuZr)100-xAgx glass under compression deformation

Molecular dynamics simulations are performed to investigate the evolutions of strain localizations, short-range orders as well as the stability of the interpenetrating connection of icosahedra in (CuZr)(100-x)Ag-x (x = 0,10,20,33) glasses during compressive deformation based on the embedded atom method (EAM). Our finding indicates that (CuZr)(100-x)Ag-x (x not equal 0) undercooled liquid exhibits faster dynamics than Cu50Zr50, but stronger chemical heterogeneity. The addition of Ag atoms to the CuZr glass shows better plastic deformation, and the local shear strains distribute more homogeneously with increasing Ag content. Further research indicates that the Ag-centered full icosahedra (FI) are structurally less stable, although the total number of FI and connectivity of FI in multicomponent glasses become larger with increasing Ag content, the network formed by Ag-centered FI are also prone to be destroyed during deformation. These findings may suggest a link between the deformation and structural heterogeneity in ternary glasses. (C) 2018 Published by Elsevier B.V.