Mechanical response of ZrxCu100-x layer on Cu(001) substrate using molecular dynamics

Highlights: • The Zr_xCu_100-x film on Cu substrate has an amorphous structure. • The first peak values of RDF of the Zr_xCu_100-x film decrease as rising the Zr ratio. • After the annealing process, the nanostructure of Zr_xCu_100-x is improved. • The friction force and normal force decrease when the Zr proportion increases. • The indenter force/hardness of Zr_xCu_100-x film increase as decreasing the Zr ratio. The molecular dynamics simulations method is applied to survey the deposition and annealing processes of Zr_xCu_100-x film on a Cu(001) surface. The influences of Zr_xCu_100-x compositions and depths on the force, deformation behavior, pile-up, and hardness are investigated using nano scratching and nanoindentation processes. We find out that the structure of Zr_xCu_100-x alloy has stability increases when decreasing the Zr content. The surface roughness of Zr-Cu film increases when improving the Zr content. After annealing, the morphology surface of the Zr-Cu amorphous alloy becomes smoother. The scratching forces and average friction coefficient of the Zr₂₀Cu₈₀ film surge as the scratching depth rises. While the pile-up height, normal force, and friction force decrease as increasing the Zr ratio. Under the plastic and elastic deformations, shear transformation zones are formed in the Zr-Cu amorphous film. While in the nanoindentation process, the hardness of Zr_xCu_100-x film amorphous film tends to decrease when increasing the Zr content.