The effect of crystalline structure on the mechanical behavior in Zr-based amorphous materials: A molecular dynamics simulation

The structure relaxation in the Zr-based amorphous phase affects the microstructure and mechanical properties of metallic glasses. To clarify the mechanical properties and deformation mechanism of amorphous crystallization, the compression and tensile deformation of the Zr90Cu10 amorphous model with different levels of ordered lattice structure were studied by molecular dynamics simulation. The influence mechanism of crystals on the deformation and mechanical properties of amorphous alloys was investigated using atomic-scale stress‒strain curves, atomic structures, and dislocation line distributions. The results show that the in situ crystallization of amorphous alloys has a positive effect on enhancing the elastic modulus and yield strength of amorphous metals. The high-stress regions in the model are predominantly concentrated within the amorphous phase. The phase dislocation entanglement under stress will improve the plasticity of the amorphous state. This work also discusses the deformation mechanism of nanocrystalline amorphous alloys at the atomic level.