Fig. 1. Tensile stress and number of anelastic atoms vs. the tensile strain for (a) Zr35Cu65 and (b) Zr65Cu35 alloys with different H content. Insets highlight the local details of each curve.

Fig. 2. (a, b) Distribution of nonaffine displacement $D_{\min }^{2}$ of atoms in H-free (dashed lines) and H-alloyed (solid lines) samples at different tensile strain. Projected views of the atomic configurations at some selected stages, displaying the spatial distribution of strain localization and further growth of SBs captured from (c) Zr35Cu65 and (d) Zr65Cu35 alloys. Atoms are colored according to their value of $D_{\min }^{2}$.

Fig. 3. Distributions of (a) the deviations of potential energy ${{\delta }_{i}}(E)$ and (b) flexibility volume ${{\upsilon }_{flex,i}}$ for atoms in H-free and H-alloyed Zr-bearing MGs. Here each curve is normalized by the total number of atoms involved in the distribution. The arrows highlight the variation tendency about the distribution of these two parameters after hydrogen microalloying.

Fig. 4. Element-specific PDFs ${{g}_{\alpha \beta }}(r)$ for (a) Zr35Cu65 and (b) Zr65Cu35 alloys with different H content (dashed lines for H-free and solid lines for H-alloyed). Vertical bars label the bond lengths of Zr-H and Cu-H pairs on the basis of the sum of tabulated atomic radii. The first peaks of the Cu-Cu, Cu-Zr and Zr-Zr pairs in (a) and (b) are respectively highlighted in (c) and (d). Insets to (a,b) provide the mixing enthalpy for the constituting atomic pairs; the units are kJ mol-1.

Fig. 5. Distribution of δ(cn) for the solid-like, transition, and liquid-like atoms in (a) Zr35Cu65 and (b) Zr65Cu35 systems.

Fig. 6. Correlation matrix of ${{C}_{ij}}$ for the six kinds of atoms in Zr35Cu65 and Zr65Cu35 MGs with different H content. Each matrix maps a distinct gradient variation pattern. Some value of ${{C}_{ij}}$ can be seen in matrix.

Fig. 7. Histogram displaying the fraction of the six types of atoms in (a) Zr35Cu65 and (b) Zr65Cu35 MGs with different H content. Inset pie charts show $f_{solid}^{Z}$. (c, d) The self-correlation coefficient c(r) vs. distance r for the liquid-like atoms in each MG. The distance when the value of correlation coefficient decays to 0.02 is selected as the correlation length. The inhomogeneity parameter h of liquid-like atoms in each configuration is also marked in (c, d).

Fig. 8. Contoured maps showing the spatial distribution of the solid-like (dark-blue), transition (light-blue), and liquid-like (red) regions in slices of (a) Zr35Cu65 and (b) Zr65Cu35 with different H content. Each slice, with thickness equivalent to 2.5 ? (roughly the average atomic spacing), was randomly captured from the box along the z-axis. The white spheres superimposed on the maps denote the locations of anelastic atoms at different shear strain. Hydrogen atoms are marked by smaller green balls.