Deformation behavior of annealed Cu₆₄Zr₃₆ metallic glass via molecular dynamics simulations

In the present work, we investigate the isothermal annealing process of Cu₆₄Zr₃₆ metallic glass (MG) by means of molecular dynamics (MD) simulations, and characterize the compression properties under different temperatures and compressive rates. The pair distribution functions, the bond-orientational order, and the cluster-type index method are modeled and analyzed to characterize changes in the structure. Results of the modeling and analysis reveal that the MgZn₂-type Laves, MgCu₂-type Laves and five-fold local symmetry structures can be formed during the isothermal holding at 950 K. Study on the compression properties shows that at a fixed strain rate, the yield strength and yield drop all increase with decreasing temperature. At a fixed temperature, however, the increase of the strain rate leads to a noticeable increase in the yield strength at 600 K, but has little effect on yield strength at 10 K. Moreover, the modeling and analysis of the structure at a temperature of 10 K and strain-rate of 5 × 10⁷ s⁻¹ demonstrate that the order-disorder transformation initiates the shear band.