Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation
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...
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MDPI AG
2022-08-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/12/9/1451 |
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| author | Zhiwen Bai Xiaohan Yan Jian Yin Huaiyu Hou |
| author_facet | Zhiwen Bai Xiaohan Yan Jian Yin Huaiyu Hou |
| author_sort | Zhiwen Bai |
| collection | DOAJ |
| description | 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 Σ17[110](223) and Σ9[110](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 Σ17(223) GB. As for the Σ9(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 Σ9(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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| language | English |
| last_indexed | 2024-03-09T23:09:33Z |
| publishDate | 2022-08-01 |
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| spelling | doaj.art-29d3e6e8e2cf4835bf334f2dd678bf6e2023-11-23T17:46:17ZengMDPI AGMetals2075-47012022-08-01129145110.3390/met12091451Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic SimulationZhiwen Bai0Xiaohan Yan1Jian Yin2Huaiyu Hou3School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaSchool of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaPower Plant Life Management Research Center, Suzhou Nuclear Power Research Institute, Suzhou 215004, ChinaSchool of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaShear-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 Σ17[110](223) and Σ9[110](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 Σ17(223) GB. As for the Σ9(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 Σ9(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.https://www.mdpi.com/2075-4701/12/9/1451shear-coupled grain boundary motionmolecular dynamics simulationα-ironchromium |
| spellingShingle | Zhiwen Bai Xiaohan Yan Jian Yin Huaiyu Hou Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation Metals shear-coupled grain boundary motion molecular dynamics simulation α-iron chromium |
| title | Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation |
| title_full | Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation |
| title_fullStr | Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation |
| title_full_unstemmed | Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation |
| title_short | Influence of Chromium Atoms on the Shear-Coupled Motion of [110] Symmetric Tilt Grain Boundary in α-Iron: Atomic Simulation |
| title_sort | influence of chromium atoms on the shear coupled motion of 110 symmetric tilt grain boundary in α iron atomic simulation |
| topic | shear-coupled grain boundary motion molecular dynamics simulation α-iron chromium |
| url | https://www.mdpi.com/2075-4701/12/9/1451 |
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