Molecular dynamics simulation of deformation of shear bands in alloy glass metal Cu ₆₄Zr ₃₆

The dynamic mechanical properties of a model binary Cu ₆₄Zr ₃₆ metallic glass under axial compression were obtained by molecular dynamics (MD) simulation. Cooling rate, strain rate, surrounding temperature and initial crack were investigated. In the simulation, EAM potential function was adopted to describe the relationship between atoms. Results show that the elastic modulus and the compressive strength of the metallic glass are twice more than those of the crystal metal. A main shear is generated in the specimen prepared at a slow cooling rate because of the rearrangement of atoms, while in the specimen prepared at fast cooling rate no atom rearrangement takes place. The elastic modulus, falling stress and flow stress are non-sensitive to strain rate. However, they decrease with increasing of surrounding temperature. The specimens with initial cracks show highly localized shear bands which are generated from the crack tip and propagate at the angle of ±45° away from the loading direction.