Hybrid 3D numerical simulations on mechanical behavior and microstructure evolution in face-centered cubic metals

Accurately predicting the mechanical behavior of pure metals at different radiation doses and prescribing the microstructure evolutions, such as the dislocation structures, remain challenging. This work introduces a 3D hybrid numerical simulation scheme that integrates finite element (FE) and finite difference (FD) modules. The FE module is used to implement the crystal plasticity model, while the FD module is used to solve the reaction-diffusion model regarding dislocation nucleation and transportation. Our hybrid model successfully replicates the mechanical behavior of pristine Cu single crystals and provides details of dislocation cell structures that agree with the experimental observation. Furthermore, the model effectively reflects the irradiation hardening effects for Cu single crystals and demonstrates the formation of dislocation channels and shear band type of strain localization. Our work offers an effective approach for predicting the mechanical responses and the safety evaluation of pure metals in extreme working conditions.