Persistent Near-Linear Relationship Between Global Stress and Mean Atomic Bond Strain in Metallic Glasses Despite Significant Local Nonaffine Displacements

Mean atomic bond strain (MABS), based on the globally averaged bond length, has recently emerged as a new strain metric that retains clear physical meaning even as severe atomic neighborhood reconstruction occurs. It has been shown to exhibit a nearly perfect linear relationship with global stress throughout the elastic and plastic deformation in single-crystal face-centered cubic (FCC) metals, contradicting conventional expectations based on nonlinear dislocation activity. Whether this near-linear relationship holds in other materials stands out as an important and intriguing question. In this study, we examine the MABS–stress relationship in representative unary, binary, and ternary metallic glasses (MGs), where neither a crystal structure nor dislocations are present. Large-scale molecular dynamics simulations of uniaxial tensile tests and statistical analysis of millions of atomic bonds are performed. Irrespective of their differing compositions, all the MGs exhibit a persistent near-linear relationship between total MABS (all bonds included) and global stress up to fracture, even in the presence of significant local nonaffine displacements (shear transformation zones and shear bands), with the Pearson correlation coefficient consistently exceeding 0.99. Unlike the nonaffine displacements, the spatial distribution of individual atomic bond strain does not localize under the uniaxial loading. In the MGs containing more than one element, MABS computed for a single bond type may not correlate as linearly with global stress as total MABS. The results demonstrate that the persistent near-linear total MABS–stress relationship over the entire deformation process, recently discovered in single-crystal FCC metals, also applies to MGs despite their vastly different atomic structures. This strengthens the candidacy of total MABS as a universal stress descriptor across materials classes and deformation regimes. With further development and implementation in atomistic simulations and constitutive modeling, the MABS concept has the potential to reshape our understanding of materials mechanics and generate new insights into the design of stronger, tougher, and more thermally and chemically stable materials.