The nucleation and growth mechanism of solid-state amorphization and diffusion behavior at the W–Cu interface

Abstract

The W–Cu materials hold vast potential for applications in electronic information, nuclear energy, and aerospace sectors. Here, we report a new occurrence of solid-state amorphization on the Cu side near W–Cu interface. A potential function with accuracy close to density functional theory (DFT) is constructed using machine learning, while the atomic mechanism of solid amorphous nucleation and growth is unveiled through a combination of in-situ transmission electron microscopy (TEM) and molecular dynamics (MD) simulations. Our findings indicate that the Cu near W–Cu interface experiences an amorphous phase transition at 400 °C. This amorphous nucleation is linked to the stress coupling between the W–Cu interface and dislocations within Cu. The lattice distortion arising from dislocations, combined with interfacial stress, results in lattice twisting, leading to the formation of dislocation pileup, HCP and disordered structures. The results of the in-situ TEM show that the dislocation stacking and HCP structures exist for a short period of time, and these structures quickly turn into disordered structures, eventually forming an amorphous band with a width of about 8 nm at the W–Cu interface. However, the amorphous structure is unstable. As temperature rises, the amorphous structure undergoes recrystallization into an ordered structure. Furthermore, we investigated the atomic diffusion behavior of W–Cu. Simulation results reveal that the defect in W significantly impacts diffusion. In summary, our study provides theoretical support for the nucleation mechanism of solid-state amorphization, the understanding of interfacial stress-strain, and the application of W–Cu materials.