Local structure evolutions of metallic glasses during shear deformation investigated by computer simulations

Highlights: • The empirical potential was firstly developed for the Ni-Hf-Mo system. • Investigating the relationship of atomic structure and the shear deformation. • The effect of Mo addition to the mechanical properties of Ni-Hf alloys. • Studying the connectivity degree of the icosahedron network distribution. Based on the experimental data and first-principle calculations, the newly constructed long-range empirical potential was first developed for the Ni-Hf-Mo system. Taking the realistic interatomic potential as the starting point, the atomic-level structure and its correlation with the shear deformation process of the Ni-Hf-Mo metallic glasses were investigated and characterized by atomic simulations and various analysis methods. Interestingly, the appropriate amount of Mo addition to Ni-Hf alloys could enhance the intrinsic strength, while reducing the plasticity. By monitoring atomic-scale structure during the shear deformation, local shear behaviors are closely correlated with the structural and mechanical response. In addition, the connectivity degree of the spatial network could have a considerable effect on the structure and performance of metallic glasses.