Shear-coupled grain boundary (GB) migration is of general significance in the deformation of nanocrystalline and polycrystalline materials, but comprehensive understanding of the migration mechanism at the atomic scale remains largely lacking. Here, we systematically investigate the atomistic migration of Σ11(113) coherent GBs in gold bicrystals using a state-of-art in situ shear testing technique combined with molecular dynamic simulations. We show that shear-coupled GB migration can be realised by the lateral motion of layer-by-layer nucleated GB disconnections, where both single-layer and double-layer disconnections have important contributions to the GB migration through their frequent composition and decomposition. We further demonstrate that the disconnection-mediated GB migration is fully reversible in shear loading cycles. Such disconnection-mediated GB migration should represent a general deformation phenomenon in GBs with different structures in polycrystalline and nanocrystalline materials, where the triple junctions can act as effective nucleation sites of GB disconnections.

Grain boundary (GB) structural change is commonly observed during and after stress-driven GB migration in nanocrystalline materials, but its exact atomic scale transformation has not been explored experimentally. Here, using in situ high-resolution transmission electron microscopy combined with molecular dynamics simulations, we observed the dynamic GB structural transformation stemming from reversible facet transformation and GB dissociation during the shear-mediated migration of faceted GBs in gold nanocrystals. A reversible transformation was found to occur between (002)/(111) and Σ11(113) GB facets, accomplished by the coalescence and detachment of ( 1 ¯ 1 ¯ 1 ) / ( 002 ) -type GB steps or disconnections that mediated the GB migration. In comparison, the dissociation of (002)/(111) GB into Σ11(113) and Σ3(111) GBs occurred via the reaction of ( 111 ) / ( 11 1 ¯ ) -type steps that involved the emission of partial dislocations. Furthermore, these transformations were loading dependent and could be accommodated by GB junctions. This work provides atomistic insights into the dynamic structural transformation during GB migration.

In this study, we investigated the deformation behaviour of metal–graphene nanolayered composites for five face-centred cubic metals under compression using molecular dynamics simulations. It was found that by increasing the thickness of the individual metal layers, the composite strength increased, while the deformation mechanism changed from buckling to deformation twining in Cu, Au and Ag, which was absent in the monolithic form of those metals of the same orientation and size. The deformation twinning was found to be enabled by the graphene layer, which introduced pseudoelasticity and shape memory effects in the nanolayered membrane with more than 15% recoverable compressive strain.