Atomistic simulation of shear-coupled motion of 110 symmetric tilt grain boundary in alpha-iron

J Yin and Y Wang and XH Yan and HY Hou and JT Wang, COMPUTATIONAL MATERIALS SCIENCE, 148, 141-148 (2018).

DOI: 10.1016/j.commatsci.2018.02.039

Shear-coupled grain boundary (GB) motion (SCGBM) is an important and efficacious plasticity mechanism in the deformation of metals, especially nanocrystalline metals. In this work, molecular dynamic (MD) simulation has been performed to investigate the SCGBM of two 1 1 0 symmetric tilt GBs, Sigma 91 1 0(2 2 1) and Sigma 171 1 0(2 2 3), in alpha-iron, and the effects of temperature and strain rate on SCGBM have been studied. The coupling factor beta which is defined as the ratio of the velocities of GB lateral translation and migration was calculated, and a geometric model of beta depending on the misorientation angle was constructed in 1 1 0 symmetric tilt GBs of BCC metals. The model was branched into two modes (< 1 0 0 > and < 1 1 1 >) corresponding to the perfect dislocation Burgers vectors in BCC metals. The beta values calculated in the < 1 1 1 > mode were in good agreement with the MD simulation results for both the GBs. Further, the atomistic mechanisms of the SCGBM processes were also investigated. A same structural unit transformation was observed for the two GBs, which confirmed that both Sigma 91 1 0(2 2 1) and Sigma 171 1 0(2 2 3) GBs moved in the < 1 1 1 > mode during the SCGBM process. (C) 2018 Elsevier B.V. All rights reserved.

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