On atomic segregation in metallic glasses induced by shear deformation: A computer simulation study

EN Zanaeva and AKA Lu and DV Louzguine-Luzgin, COMPUTATIONAL MATERIALS SCIENCE, 238, 112923 (2024).

DOI: 10.1016/j.commatsci.2024.112923

We present the atomic shear -induced segregation in binary metallic glasses. Molecular dynamics simulation was performed on atomic slabs (rectangular parallelepipeds) of Al90Sm10, Cu90Zr10, Ni90Zr10 and Mg90Y10 containing 540,000 atoms, with a thickness of similar to 12 nm, which closely matches the typical shear band thickness observed in experiments (10-20 nm). The simulation revealed that segregation occurs, with the larger atomic species concentrating within the central area of shear bands during deformation. The Peclet number was used for the analysis of the atomic flow in comparison with colloids. The atomic volume distribution also revealed density variations within the shear bands. Mean squared displacements were used to compare shear -induced diffusion and thermal diffusion. The average plastic displacements showed diffusion tendencies towards central planes, enriching them in larger atoms such as Zr, Sm, and Y. The study contributes valuable insights into the complex interplay of shear, diffusion, and atomic segregation in metallic glasses under deformation.

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