Driving force induced transition in thermal behavior of grain boundary migration in Ni

TL;DR

This study uses atomistic simulations to explore how driving force influences the thermal behavior of grain boundary migration in nickel, revealing a transition temperature that depends on activation energy and driving force, and refining theoretical models accordingly.

Contribution

It introduces a modified theoretical model that incorporates driving force effects on grain boundary migration, explaining the anti-driving force phenomenon and thermal behavior transition.

Findings

Transition temperature Ttrans linearly relates to activation energy Q.

Driving force lowers Q and shifts Ttrans to lower temperatures.

Higher driving forces activate more migration modes at lower temperatures.

Abstract

Grain boundary (GB) migration exhibits intriguing anti-thermal behavior (or non-Arrhenius behavior), with the temperature and driving force playing crucial roles. Through atomistic simulations on nickel bicrystals, we investigate the change in GB mobility with variations in both temperature and driving force. Our results reveal that the GB mobility initially increases with temperature and subsequently decreases after reaching the transition temperature (Ttrans), and, notably, Ttrans exhibits a linear relationship with the activation energy (Q) associated with GB migration. By modulating the driving force, we found that the driving force could effectively lower Q, resulting in the shift of Ttrans towards lower temperatures. Additionally, higher driving forces were found to activate more migration modes at lower temperatures, potentially leading to a transition in the thermal behavior of GB migration. Our work supports the existing theoretical models for GB migration based on both classical thermal activation and disconnection nucleation. Furthermore, we refined the existing model by incorporating the influence of the driving force. The modified model can not only describe the effect of driving force on the thermal behavior of GB migration but also accounts for the observed "anti-driving force" phenomenon in GB migration. Our research has the potential to offer valuable insights for investigating realistic GB migration under more intricate constraints and environments.