Strain-induced grain boundary migration and grain rotation in polycrystalline metals: Atomic-and meso-scale phase field simulations

The study reveals that in phase field (PF) simulations with over 300 grains, grain boundary (GB) migration exhibits anisotropic behavior and higher velocities under applied external loading. However, these simulations fail to provide detailed atomic-scale information about the evolution of grain orientation. Therefore, the researchers utilize phase field crystal (PFC) simulations to track the evolution of dislocation configurations and the annihilation of GB dislocations. The PFC simulations confirm a newly proposed plasticity process in nanocrystalline metals, where grain rotation is primarily dominated by dislocation climb and dislocation absorption at triple-junction points on GB, rather than GB sliding or diffusional creep as previously suggested. Furthermore, the PFC simulations demonstrate that the analysis of misorientation angles and GB dislocation evolution between neighboring grains can be quantitatively described using the Frank-Bilby equation. Thus, a hybrid approach of PF and PFC successfully describes in-situ transmission electron microscopy observations of GB migration and grain rotation for the first time. This multi-scale simulation method provides a deeper understanding of plasticity formation and development in nanostructured materials.