Structural relaxation and stagnation of grain boundary during migration

Abstract

Instability is a major bottleneck in nanomaterials due to grain boundary (GB) activities under thermal or mechanical stimuli. The relaxation of GB will stabilize the properties of materials by structure modification of GBs to lower energy states. However, lack of understanding of mechanisms limits the application of GB relaxation. In this study, we certify that GB can realize relaxation through defect emission including vacancy, twinning and dislocations, etc, which lower the average atomic energy of GB. In particular, we found stagnation and shear-coupling migration accompany the relaxation process, where a lower average atomic energy and lower average atomic volume of grain boundaries can be the reasons for stagnation. In this study, we found when simulated by ramped energy-conserving orientated driving force, under a specific driving force, the grain boundary suddenly stops migrating during the migration process, and as the driving force increases to a certain value, the grain boundary continues to migrate. Even at fixed driving forces, the grain boundary migration process can stall. This phenomenon has been found in many grain boundaries, and it has been found that the reason for the stagnation is the change of the average atomic energy of grain boundaries and the average atomic volume of grain boundaries. The discovery of this stagnation phenomenon is helpful to better understand the migration characteristics of grain boundaries and lays a foundation for improving the strength of materials by designing grain boundary microstructures.