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The mechanical properties of materials are fundamentally determined by the behavior of atomic bonds under stress. Probing bond behavior during deformation, however, is highly challenging, particularly for materials with complex chemical compositions and/or atomic structures, such as metallic glasses (MGs). As a result, a significant gap exists in the current understanding of the mechanical properties of MGs in relation to the atomic bond behavior and how this relationship is influenced by metallurgical factors (e.g., alloy composition, processing conditions). Here, we present our study of the compositional effects on the tensile behavior of atomic bonds in Cu93−xZrxAl7 (x = 40, 50, 60 at.%) MGs using large-scale molecular dynamics (MD) simulations and statistical analysis. Specifically, we examine the populations (fractions), mean bond lengths, mean bond z-lengths, and mean bond z-strains of the different bond types before and during tensile loading (in the z-direction), and we compare these quantities across the different alloy compositions. Among our key findings, we show that increasing the Zr content in the alloy composition leads to shortened Zr-Zr, Al-Cu, Al-Zr, and Cu-Zr bonds and elongated Cu-Cu bonds, as evidenced by their mean bond lengths. During deformation, the shorter Zr-Zr bonds and longer Cu-Cu bonds in the higher-Zr-content alloys, compared with those in the x = 40 alloy, appear stronger (more elastic stretching in the z-direction) and weaker (less z-stretching), respectively, consistent with general expectations. In contrast, the Al-Cu, Al-Zr, and Cu-Zr bonds in the higher-Zr-content alloys appear weaker in the elastic regime, despite their shortened mean bond lengths. This apparent paradox can be reconciled by considering the fractions of these bonds associated with icosahedral clusters, which are known to be more resistant to deformation than the rest of the glassy structure. We also discuss how the compositional effects on the bond behavior relate to variations in the overall stress–strain behavior of the different alloys. 

Multicomponent metallic glasses (MGs) are a fascinating class of advanced alloys known for their exceptional properties such as limit-approaching strength, high hardness and corrosion resistance, and near-net-shape castability. One important question regarding these materials that remains unanswered is how the different elements and atomic bonds within them control their strength and deformability. Here, we present a detailed visual and statistical analysis of the behaviors of various elements and atomic bonds in the Zr47Cu46Al7 (at%) MG during a uniaxial tensile test (in the z-direction) simulated using molecular dynamics. Specifically, we investigate the identities of atoms undergoing significant shear strain, and the averaged bond lengths, projected z-lengths, and z-angles (angles with respect to the z-direction) of all the atomic bonds as functions of increasing strain. We show that, prior to yielding, the Zr element and the intermediate (Zr-Zr, Cu-Al) and stronger (Zr-Al, Zr-Cu) bonds dominate the elastic deformation and strength, while the Cu and Al elements and the weaker Al-Al and Cu-Cu bonds contribute more to the highly localized shear transformation. The significant reconstruction, as signified by the cessation of bond-length increment and bond-angle decrement, of the intermediate and the stronger bonds triggers yielding of the material. After yielding, all the elements and bonds participate in the plastic deformation while the stronger bonds contribute more to the residual strength and the ultimate (fracture) strain. The results provide new insights into the atomic mechanisms underlying the mechanical behavior of multicomponent MGs, and may assist in the future design of MG compositions towards better combination of strength and deformability. 

It is generally known that the incorporation of crystals in the glass matrix can enhance the ductility of metallic glasses (MGs), at the expense of reduced strength, and that the deformation of MGs, particularly during shear banding, can induce crystal formation/growth. Here, we show that these known trends for the interplay between crystals and deformation of MGs may hold true or become inverted depending on the size of the crystals relative to the shear bands. We performed molecular dynamics simulations of tensile tests on nanocrystal-bearing MGs. When the crystals are relatively small, they bolster the strength rather than the ductility of MGs, and the crystals within a shear band undergo redissolution as the shear band propagates. In contrast, larger crystals tend to enhance ductility at the cost of strength, and the crystal volume fraction increases during deformation. These insights offer a more comprehensive understanding of the intricate relationship between deformation and crystals/crystallization in MGs, useful for fine-tuning the structure and mechanical properties of both MGs and MG–crystal composites.