Influence of Chromium Atoms on the Shear-Coupled Motion of 110 Symmetric Tilt Grain Boundary in alpha-Iron: Atomic Simulation

ZW Bai and XH Yan and J Yin and HY Hou, METALS, 12, 1451 (2022).

DOI: 10.3390/met12091451

Shear-coupled grain boundary motion (SCGBM) is an important mechanism of plastic deformation, especially in the cases of ultrafine-grained or nanocrystalline materials at low temperatures. Much research work has been focused on the geometric rules of coupling, the grain boundary migration mechanisms, or the temperature effect of SCGBM, but the effect of the alloy atoms is seldom involved. In this work, molecular dynamics (MD) simulations were carried out to examine the SCGBM of the Sigma 17110(223) and Sigma 9110(221) grain boundaries (GBs) in iron- chromium alloys containing from 1 at.% to 9 at.% Cr. A constant shear velocity corresponding to 10 m/s parallel to the boundary plane was applied to the models. Our simulation results indicate that the critical stress of GB migration reduces due to the addition of Cr atoms for the Sigma 17(223) GB. As for the Sigma 9(221) GB, sliding occurs simultaneously with coupling in the shear process when the atomic amount of Cr reaches 3%. This phenomenon was also observed in the Sigma 9(221) GB in pure Fe when the temperature was elevated to 300 K, which was studied in our previous simulation work. The existence of new structural units was demonstrated to be responsible for the sliding of the grain boundary.

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