Effect of atomic-level stresses on local dynamic and mechanical properties in CuxZr100−x metallic glasses: A molecular dynamics study

• We simulate Cu–Zr metallic glasses by using molecular dynamics.
• We examine the correlation between atomic level stress and local properties.
• Atoms with high atomic strain energy exhibit faster dynamics.
• Atoms with high shear stress have lower shear resistance.

In this article, molecular dynamics simulations of CuxZr100−x metallic glasses are performed to study the dynamic and mechanical behaviors of structural defects. Based on atomic-level stress theory, atomic strain energy and von Mises shear stress were correlated with the local dynamic/mechanical properties of MGs. Atoms with high atomic strain energy (n-type/p-type defects) are found to exhibit larger mean square displacements than solid-like atoms during structural relaxation process, indicating that these atoms have faster dynamics than solid-like entities. Additionally, simulated shear loading was conducted to investigate the relationship between von Mises shear stress and local shear properties in MGs. By monitoring the von Mises shear strain for each atom, γ-defects (atoms with excessive shear stress) are proven to be fertile regions for shear transformations.