Effect of carbon addition on CuZr-based amorphous thin film under tension: Insights from molecular dynamics simulations

Abstract

The mechanical properties of CuZr amorphous alloy thin films are commendable, but their insufficient plastic deformation limits their application. In this study, (Cu₅₀Zr₅₀)_1-xC_x (S-models) and (Cu₅₀Zr₅₀)_1-xC_x/C (M-models) were constructed to investigate the effect of carbon addition on CuZr-based amorphous thin films under tension through molecular dynamics simulations. The results indicate that the addition of carbon atoms decreases the icosahedral clusters and increases the average free volume, resulting in changes in the structure of the films. Carbon particles and amorphous interfaces in the S-models and M-models significantly improve the tensile properties of the films and affect the initiation location of shear bands, leading to different failure modes. Furthermore, the hybrid mode transformation of carbon atoms effectively enhances the plastic deformation ability of the film.