Dependence of rate on complex grain boundary migration by ramped energy conserving orientational driving force method

TT Yu, MATERIALS TODAY COMMUNICATIONS, 45, 112351 (2025).

DOI: 10.1016/j.mtcomm.2025.112351

GB migration plays a central role in microstructural evolution. Many experiments and simulations have been conducted to clarify the relationships between GB velocity and various parameters to tailor GB networks. However, the complexity of GB migration has surpassed initial expectations. In this study, the ramped Energy Conserving Orientational (r-ECO) Driving Force (DF) in Molecular Dynamics (MD) simulations was utilized to investigate grain boundary (GB) motion for Sigma 3(110), Sigma 15(211), and Sigma 11(311). My findings indicate that the rate of the driving force affects the velocity of GB migration. Furthermore, a reverse shear coupling behavior during GB migration was observed when the rate was decreased in Sigma 15(211). There is a critical driving force for shear coupling mode, below which it chooses to shear couple and above which it chooses a different disconnection mode. Specifically, a larger rate leads to a forward shift in the transition point. Moreover, GB transition from coupled to only normal migration states in the presence of dislocations nucleated in the GB was observed. Vacancy emission can also change the migration mode and shear coupling mode of GB. These findings contribute to a deeper understanding of microstructural evolution and have implications for designing materials with enhanced properties.

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