Molecular dynamics simulations of grain boundary migration during recrystallization employing tilt and twist dislocation boundaries to provide the driving pressure

Molecular dynamics simulations of grain boundary migration, where the driving pressure P is the excess stored energy due to dislocation structures, have been performed. This represents recrystallization in metals. Two types of dislocation structures have been simulated: (a) tilt dislocation boundaries, where edge dislocations are arranged as parallel arrays, (b) twist dislocation boundaries, where screw dislocations are arranged in interconnected dislocation networks.

The velocity v and mobility M of the migrating grain boundaries have been calculated from the simulations. v and M are higher in twist-type simulations than in tilt-type simulations, although the activation energies are similar in the two cases. v ∝ P is observed for tilt simulations where the driving pressure is changed by varying the density of dislocation boundaries and for twist simulations where the driving pressure is changed by varying the misorientation across dislocation boundaries.

When the misorientations across edge dislocation boundaries are varied, however, the simulations show v ∝ P2. It is suggested that this deviation from the usual v ∝ P-relationship is due to local interactions between the grain boundary and nearby individual dislocations. Misorientation variations across grain boundaries have also been simulated, but the mobilities show little dependence on this.

The present simulations result in mobilities and activation energies that are, respectively, significantly higher and somewhat lower than experimental values. A direct mimic of experimental observations is, however not the purpose of this study. Rather the present simulations are based on idealized dislocation structures and suggest that variations in the dislocation structures may play a dominant role in recrystallization dynamics and that local effects are very important phenomena, essential for the interpretation of recrystallization mechanisms.