Atomic insights into the effect of rapid heating pretreatment on the mechanical stability of ⟨100⟩ symmetrical tilt GBs in nanocrystalline materials

Abstract

Nanograined materials possess ultrahigh strength, while their processing and technological applications are constrained by inherent thermal and mechanical instability. Existing experiments show that the stability of Cu nanograins can be enhanced by performing a rapid heating pretreatment that reduces the grain boundary (GB) energy by changing the GB structure. The variation in the GB structure inevitably affects the migration mechanism of GBs. However, the effect of the pretreatment-induced variation in migration mechanisms on stability remains unclear. Here, the shear deformation of a series of ⟨100⟩ symmetrical tilt GBs after rapid heating pretreatment is systematically investigated by molecular dynamics simulations. The simulations of unheated GBs are also included for comparison. Our results show that the rapid heating pretreatment does not improve the mechanical stability of GBs with tilt angles larger than 36.87° but rather enhances the mechanical stability of those with tilt angles less than 36.87° by the transformation of migration behavior from the normal ⟨110⟩ mode to (i) a ⟨100⟩ mode; (ii) an inhomogeneous mixed one that reconciles the ⟨110⟩ and ⟨100⟩ modes; and (iii) an inhomogeneous ⟨110⟩ mode. The former leads to an increase in the critical shear stress that is required to initiate the migration, whereas the latter two result in a decrease in the migration distance. The variation in the GB migration mechanism is attributed to the change in the GB structure from an ordered kite structure to a disordered one. The research gives an atomic insight into the stabilizing mechanism of nanocrystalline materials with rapid heating pretreatment.