Investigations about the Atomic Structure and Mechanical Behavior of Metallic Glasses after Melt Hydrogenation

"Hydrogen in metallic glasses" has become a popular topic for material scientists, yet few studies focus on the atomic-scale details. Herein, by utilizing molecular dynamic simulations, the changes on the atomic structure of Cu₅₀Zr₅₀ metallic glasses after melt hydrogenation were systematically analyzed, with the aim of understanding the differences of mechanical behavior between these amorphous alloys. The simulated analyses indicate that the hydrogenated samples become more compact than the H-free one, but the fraction of the dominant coordination polyhedra with higher degree of local fivefold symmetry significantly decreases accompanied by the addition of H atoms. Accordingly, melt hydrogenation can induce much more local "soft spots" in metallic glasses to alleviate the degree of strain localization during deformation, i.e., it has a positive influence on the deformability of glassy alloys in agreement with experimental results.