Revealing shear-coupled migration mechanism of a mixed tilt-twist grain boundary at atomic scale

Shear-coupled grain boundary (GB) migration greatly influences the plasticity and creep resistance of nanocrystalline materials. However, the atomistic mechanisms underlying the shear-coupled migration of general mixed tilt-twist GBs (MGBs) remain largely elusive to date. Here, using in-situ high-resolution transmission electron microscopy and molecular dynamics simulations, we uncover the atomic-scale migration behavior of a typical MGB, i.e., 〈 001 〉 { 200 } / 〈 0 1 ¯ 1 〉 { 1 ¯ 11 } GB, during the room-temperature shear deformation of Au nano-bicrystals. Two distinct migration patterns showing the opposite signs of shear-coupling factor were observed and further revealed to be mediated by the motion of GB disconnections with different crystallographic parameters and exhibit different lattice correspondence relations, i.e., 〈 001 〉 { 020 } -to- 〈 0 1 ¯ 1 〉 { 200 } and 〈 001 〉 { 020 } -to- 〈 0 1 ¯ 1 〉 { 111 } . Simulation results confirm that the two distinct migration patterns could be activated under different stress/strain states. Moreover, excess GB sliding and GB plane reorientation were found to accommodate the GB migration in both experiments and simulations, likely due to the necessity of establishing a point-to-point lattice correspondence during GB migration. These findings provide atomic-scale experimental evidence on the disconnection-mediated migration of MGBs and elaborate on the hitherto unreported complex shear response of MGBs, which have valuable implications for optimizing the ductility of metallic nanocrystals through controlling GB migration.