Investigation of the modulation of the microstructure in CuZr alloys by the addition of Zr using the atomic entropy method

XY Cao and MH Sun, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 856 (2025).

DOI: 10.1007/s00339-025-08982-1

In this study, molecular dynamics simulations were employed to calculate the atomic entropy values and their spatial heterogeneity in the binary Cu100-xZrx (x = 1 to 50.0 at%) alloy system, it systematically revealed the modulation effect of Zr element on the microstructure of CuZr metallic glass. The research found that with the addition of Zr element, the atomic entropy values and the degree of spatial heterogeneity significantly increased as the Zr content increased, indicating that the addition of Zr led to the transformation of the atomic arrangement from ordered to disordered in the alloy. From the change of atomic entropy, it can be seen that the addition of the same amount of Zr to the CuZr alloy structure has different effects, and after the Zr content exceeded 9%, the addition of Zr would lead to a faster disordered state and greater spatial heterogeneity of the CuZr microstructure. This effect was suppressed after the addition of Zr exceeded 30%. The study also found that the increase of Zr element also led to changes in the amounts and distribution of icosahedra in the metallic glass, but this change was not synchronous with the structural change reflected by the atomic entropy. This study indicates that using the quantity of atomic entropy, which reflects the disorder of atomic structure, as an analytical indicator, combined with traditional atomic configuration analysis, can provide more comprehensive information for understanding the structure of metallic glass and provide a new research perspective and method for quantitatively evaluating the glass-forming ability of multicomponent alloy systems.

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