Revealing ß-relaxation mechanism based on energy distribution of flow units in metallic glass.

The ß-relaxation, which is the source of the dynamics in glass state and has practical significance to relaxation and mechanical properties of glasses, has been an open question for decades. Here, we propose a flow unit perspective to explain the structural origin and evolution of ß-relaxation based on experimentally obtained energy distribution of flow units using stress relaxation method under isothermal and linear heating modes. Through the molecular dynamics simulations, we creatively design various artificial metallic glass systems and build a direct relation between ß-relaxation behavior and features of flow units. Our results demonstrate that the ß-relaxation in metallic glasses originates from flow units and is modulated by the energy distribution of flow units, and the density and distribution of flow units can effectively regulate the ß-relaxation behavior. The results provide a better understanding of the structural origin of ß-relaxation and also afford a method for designing metallic glasses with obvious ß-relaxation and better mechanical properties.

Understanding Atomic-Scale Features of Low Temperature-Relaxation Dynamics in Metallic Glasses.

Being a key feature of a glassy state, low temperature relaxation has important implications on the mechanical behavior of glasses; however, the mechanism of low temperature relaxation is still an open issue, which has been debated for decades. By systematically investigating the influences of cooling rate and pressure on low temperature relaxation in the Zr50Cu50 metallic glasses, it is found that even though pressure does induce pronounced local structural change, the low temperature-relaxation behavior of the metallic glass is affected mainly by cooling rate, not by pressure. According to the atomic displacement and connection mode analysis, we further demonstrate that the low temperature relaxation is dominated by the dispersion degree of fast dynamic atoms rather than the most probable atomic nonaffine displacement. Our finding provides the direct atomic-level evidence that the intrinsic heterogeneity is the key factor that determines the low temperature-relaxation behavior of the metallic glasses.

Evolution of atomic rearrangements in deformation in metallic glasses.

Atomic rearrangements induced by shear stress are fundamental for understanding deformation mechanisms in metallic glasses (MGs). Using molecular dynamic simulation, the atomic rearrangements characterized by nonaffine displacements (NADs) and their spatial distribution and evolution with tensile stress in Cu50Zr50 MG were investigated. It was found that in the elastic regime the atomic rearrangements with the largest NADs are relatively homogeneous in space, but exhibit strong spatial correlation, become localized and inhomogeneous, and form large clusters as strain increases, which may facilitate the so-called shear transformation zones. Furthermore, initially they prefer to take place around Cu atoms which have more nonicosahedral configurations. As strain increases, the preference decays and disappears in the plastic regime. The atomic rearrangements with the smallest NADs are preferentially located around Cu atoms, too, but with more icosahedral or icosahedral-like atomic configurations. The preference is maintained in the whole deformation process. In contrast, the atomic rearrangements with moderate NADs distribute homogeneously, and do not show explicit preference or spatial correlation, acting as matrix during deformation. Among the atomic rearrangements with different NADs, those with largest and smallest NADs are nearest neighbors initially, but separating with increasing strain, while those with largest and moderate NADs always avoid to each other. The correlations in the fluctuations of the NADs confirm the long-range strain correlation and the scale-free characteristic of NADs in both elastic and plastic deformation, which suggests a universality of the scaling in the plastic flow in MGs.