Peierls-Nabarro modeling of twinning dislocations in fcc metals

SSR Pulagam and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 206, 111269 (2022).

DOI: 10.1016/j.commatsci.2022.111269

Metals with fcc structure may exhibit deformation twinning under specific conditions, which is an interesting but somewhat elusive aspect of their deformation behavior. It is well acknowledged that the phenomenon occurs through the activities of twinning partial dislocations. However, the lack of a comprehensive understanding of their fundamental properties obstructs the development of detailed multiscale plasticity models for the fcc metals. Here, we explore the core-structures and lattice friction of twinning partials through atomistically informed numerical modeling. To this end, we choose four fcc crystals with widely differing stacking fault energies. Using the semi-discrete variational Peierls-Nabarro model with non-local and surface corrections, we compute the core-widths and Peierls stresses of edge and screw twinning dislocations. In particular, the alternate-shear mode of twinning has been considered in addition to the regular layer- by-layer mechanism. In the former case, the stable disregistry energy of the middle layer is observed to be significantly less than the unsheared configuration, which is enough to overcome the Peierls barrier spontaneously. This study also highlights the significance of incorporating the correction terms, the absence of which may lead to significant inaccuracy in estimating the intrinsic lattice resistance of the twinning partials.

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