Atomic-scale observation of dynamic grain boundary structural transformation during shear-mediated migration

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 Sigma 11(113) GB facets, accomplished by the coalescence and detachment of ((11) over bar1) /(002)- type GB steps or disconnections that mediated the GB migration. In comparison, the dissociation of (002)/(111) GB into Sigma 11(113) and Sigma 3(111) GBs occurred via the reaction of (111) /(11 (1) over bar)-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.

Automated summary

This study observed the dynamic structural transformation of faceted grain boundaries (GBs) in gold nanocrystals during stress-driven GB migration using in situ high-resolution transmission electron microscopy combined with molecular dynamics simulations.