Lattice transformation in grain boundary migration via shear coupling and transition to sliding in face-centered-cubic copper

Abstract

Migration of symmetric tilt grain boundaries (GBs) via shear coupling has been studied extensively in experiments and simulations. It was reported that shear coupling transitioned to GB sliding at high temperatures, but how such transition occurs at low temperatures has not been investigated. Lattice transformation on the atomic scale during shear coupling has not been fully understood. In this work, mode of motion of symmetric tilt GBs with [001] tilting axis in face centered cubic copper under a shear strain parallel to the boundary plane at 100 K was carefully characterized by tracking the positions of the corresponding planes in atomistic simulations and new features of GB motion were observed. The results show that the angles between the two low-index planes, (110) and (100), and the boundary plane can be used to define a nominal magnitude of shear s. Approximately, if one of these two planes has a value of s < 0.5, shear coupling occurs with this plane being the active invariant plane; if 0.5 < s < 0.6, GB moves by shear coupling + sliding, i.e. a hybrid mode by which shear coupling transitions to sliding; if both planes have a value of s> 0.6, only GB sliding occurs. Careful structural analyses show that, for all the GBs that undergo shear coupling, some GB atomic planes remain invariant, very similar to the first invariant plane in deformation twinning, whereas the other GB atomic planes swap their positions in the GB normal direction through highly coordinated and complex atomic shuffles. This behavior allows identification of transformation units that are reoriented toward the neighboring grain. Rate-limiting factors are identified for lattice transformation and can be used to infer a kinetics model for shear coupling.