Effect of surface and internal defects on the mechanical properties of metallic glasses

Despite the significance of surface effects on the deformation behaviours of small-scale metallic glasses, systematic investigations on surface states are lacking. In this work, by employing atomistic simulations, we characterise the distributions of local inhomogeneity near surfaces created by casting and cutting, along with internal distributions in pristine and irradiated bulk specimens, and investigate the effects of inhomogeneity on the mechanical properties. The cast surface shows enhanced yield strength and degrees of shear localisation, while the cut surface shows the opposite effects, although the fraction of vibrational soft spots, known to indicate low-energy barriers for local rearrangement, is high near both surfaces. Correspondingly, plastic deformation is initiated near the cut surface, but far from the cast surface. We reveal that improved local orientational symmetry promotes strengthening in cast surfaces and originates from the effectively lower quenching rate due to faster diffusion near the surface. However, a significant correlation among vibrational soft spots, local symmetries, and the degree of shear localisation is found for the pristine and irradiated bulk materials. Our findings reveal the sensitivity of the surface state to the surface preparation methods, and indicate that particular care must be taken when studying metallic glasses containing free surfaces.