Grain boundary orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate compression

We investigate grain boundary (GB) orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate, uniaxial compression with molecular dynamics simulations. The GB is of the ⟨110⟩90° twist grain boundary type. We vary the angle between the GB normal and the loading direction (θ) in the range of 0°–90° while keeping the GB type unchanged. The GB orientation has strong effects on deformation mechanism, yield stress, failure strain, and dynamics, due to the combined effects of Schmid factors in constituent crystals and resolved shear stress on the GB plane. Single crystal plasticity and GB deformation are competing factors, and the GB-initiated deformation mechanisms (stacking faults vs. twinning, and GB sliding) depend on the local stress level around the GB. The large Schmid factors in constituent single crystals for θ=0° lead to twinning in the single crystals and the lowest yield stress; the ensuing GB deformation is achieved via stacking fault formation due to premature stress relaxation. However, nanopillar deformation in the cases of higher angles is dominated by GB deformation largely in the form of twinning, driven by enhanced stress buildup. GB-initiated deformation in the high Schmid factor nanocrystal precedes and may drive that in the low Schmid factor nanocrystal. The details of twin/stacking fault nucleation and growth/shrinking, twin-twin interaction, and twin-GB interaction are also discussed.