In a 3D model mimicking realistic Cu₆₄Zr₃₆ metallic glass, we uncovered a direct link between the quasi-localized low-frequency vibrational modes and the local atomic packing structure. We also demonstrate that quasi-localized soft modes correlate strongly with fertile sites for shear transformations: geometrically unfavored motifs constitute the most flexible local environments that encourage soft modes and high propensity for shear transformations, whereas local configurations preferred in this alloy, i.e., the full icosahedra (around Cu) and Z16 Kasper polyhedra (around Zr), contribute the least. Significance This work demonstrates a structure–property correlation in metallic glasses for the community of amorphous solids. It associates geometrically unfavored motifs, i.e., those most disordered local polyhedral packing structures in a metallic glass, with the soft spots defined from the vibrational modes and correlates them with shear transformation zones composed of atoms with large nonaffine displacements. The statistical correlation established thus ties together the heterogeneity inherent in the amorphous structure with the spatial heterogeneity in the mechanical (elastic and plastic) properties of a metallic glass.

In model amorphous solids produced via differing quench protocols, a strong correlation is established between local yield stress measured by direct local probing of shear stress thresholds and the plastic rearrangements observed during remote loading in shear. This purely local measure shows a higher predictive power for identifying sites of plastic activity when compared with more conventional structural properties. Most importantly, the sites of low local yield stress, thus defined, are shown to be persistent, remaining predictive of deformation events even after fifty or more such plastic rearrangements. This direct and nonperturbative approach gives access to relevant transition pathways that control the stability of amorphous solids. Our results reinforce the relevance of modeling plasticity in amorphous solids based on a gradually evolving population of discrete and local zones preexisting in the structure.

We develop and extend a method presented by Patinet, Vandembroucq, and Falk [ Phys. Rev. Lett. 117, 045501 (2016)] to compute the local yield stresses at the atomic scale in model two-dimensional Lennard-Jones glasses produced via differing quench protocols. This technique allows us to sample the plastic rearrangements in a nonperturbative manner for different loading directions on a well-controlled length scale. Plastic activity upon shearing correlates strongly with the locations of low yield stresses in the quenched states. This correlation is higher in more structurally relaxed systems. The distribution of local yield stresses is also shown to strongly depend on the quench protocol: the more relaxed the glass, the higher the local plastic thresholds. Analysis of the magnitude of local plastic relaxations reveals that stress drops follow exponential distributions, justifying the hypothesis of an average characteristic amplitude often conjectured in mesoscopic or continuum models. The amplitude of the local plastic rearrangements increases on average with the yield stress, regardless of the system preparation. The local yield stress varies with the shear orientation tested and strongly correlates with the plastic rearrangement locations when the system is sheared correspondingly. It is thus argued that plastic rearrangements are the consequence of shear transformation zones encoded in the glass structure that possess weak slip planes along different orientations. Finally, we justify the length scale employed in this work and extract the yield threshold statistics as a function of the size of the probing zones. This method makes it possible to derive physically grounded models of plasticity for amorphous materials by directly revealing the relevant details of the shear transformation zones that mediate this process.

We measure the local yield stress, at the scale of small atomic regions, in a deeply quenched two-dimensional glass model undergoing shear banding in response to athermal quasistatic deformation. We find that the occurrence of essentially a single plastic event suffices to bring the local yield stress distribution to a well-defined value for all strain orientations, thus essentially erasing the memory of the initial structure. It follows that in a well-relaxed sample, plastic events cause the abrupt (nucleation-like) emergence of a local softness contrast and thus precipitate the formation of a band, which, in its early stages, is measurably softer than the steady-state flow. Moreover, this postevent yield stress ensemble presents a mean value comparable to that of the inherent states of a supercooled liquid around the mode-coupling temperature $T_{\mathrm{MCT}}$. This, we argue, explains that the transition between brittle and ductile yielding in amorphous materials occurs around a comparable parent temperature. Our data also permit to capture quantitatively the contributions of pressure and density changes and demonstrate unambiguously that they are negligible compared with the changes of softness caused by structural rejuvenation.

The propagation of an adhesive crack through an anisotropic heterogeneous interface is considered. Tuning the local toughness distribution function and spatial correlation is numerically shown to induce a transition between weak to strong pinning conditions. While the macroscopic effective toughness is given by the mean local toughness in the case of weak pinning, a systematic toughness enhancement is observed for strong pinning (the critical point of the depinning transition). A self-consistent approximation is shown to account very accurately for this evolution, without any free parameter.

While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this dramatic slowdown is key for understanding the glass transition. Here, we show by atomistic simulations that the heterogeneous dynamics of glass-forming liquids strongly correlate with the local residual plastic strengths along soft directions computed in the initial inherent structures. The correlation increases with decreasing temperature and is maximum in the vicinity of the relaxation time. For the lowest temperature investigated, this maximum is comparable with the best values from the literature dealing with the structure-property relationship. However, the nonlinear probe of the local shear resistance in soft directions provides here a real-space picture of relaxation processes. Our detection method of thermal rearrangements allows us to investigate the first passage time statistics and to study the scaling between the activation energy barriers and the residual plastic strengths. These results shed new light on the nature of relaxations of glassy systems by emphasizing the analogy between the thermal relaxations in viscous liquids and the plastic shear transformation in amorphous solids.