An atomistic analysis of the effect of grain boundary and the associated deformation mechanisms during plain strain compression of a Cu bicrystal

S Chandra and A Alankar and NN Kumar and MK Samal and VM Chavan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110953 (2022).

DOI: 10.1016/j.commatsci.2021.110953

In this work, atomistic simulations are performed to investigate the dislocation activity during plain strain compression in a face centered cubic (FCC) Cu bicrystal. Analysis techniques involving the use of discrete atomic coordinates to characterize the change in lattice orientations of individual crystals and the resulting dislocation patterns are exploited. Compression induces dislocation activities in the abutting crystals and the grain boundary (GB) poses a significant barrier to dislocation motion. Heterogeneous deformation in the crystals due to the presence of GB instigates appreciable differences in the grain orientation distributions at different stages of deformation. The observed local lattice rotation fields are found to correlate well with the calculated geometrically necessary dislocation distributions computed from per-atom Nye tensor. A close comparison of the obtained results with the corresponding experiments published in the literature on same Cu bicrystal provides unique insights into the operative nanoscale deformation mechanisms. The ramifications of such modeling approaches in bridging the traditional gap existing between experiments and simulations are discussed.

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