Extended Data Fig. 2: Additional atomistic model results.
Two different realizations of GB34 models: (a) ideal alignment with {111}-type planes in adjacent grains, leading the perfect coherency along the GB plane; (b) GB plane normal to sample surface and ~6.2 degrees offset from ideal {111}-type alignment, resulting in an array of Shockley partial twinning dislocations along the GB plane. (c) Stress-strain curve for a triple junction model with the imperfect CTB shown in (b) loaded in biaxial tension. Tractions on the top and right loading surfaces were computed by adding up the forces on the atoms with fixed y- and x-coordinates in the top and right loading layers, respectively. The response to mechanical loading of the model where the GB34 plane is normal to the sample surface, i.e., ~6.2 degrees offset from ideal {111}-type alignment: (d) as-constructed structure and (e) mechanically-driven GB34 migration after 3% tensile loading in the y-direction (and corresponding level of biaxial loading in the x-direction).
