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Article

Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study

1
Department of Mechanical Engineering, Faculty of Engineering and Physical Sciences, University of Southampton, Southampton SO17 1BJ, UK
2
Department of Physics, Faculty of science, Assiut University, Assiut 7156, Egypt
3
Helmholtz-Zentrum Dresden—Rossendorf, Institute of Ion Beam Physics and Materials Research, Bautzner Landstraße 400, 01328 Dresden, Germany
*
Author to whom correspondence should be addressed.
Materials 2020, 13(23), 5351; https://doi.org/10.3390/ma13235351
Received: 6 October 2020 / Revised: 11 November 2020 / Accepted: 20 November 2020 / Published: 25 November 2020
(This article belongs to the Special Issue First-Principle and Atomistic Modelling in Materials Science)
In the present work, modified embedded atom potential and large-scale molecular dynamics’ simulations were used to explore the effect of grain boundary (GB) segregated foreign interstitials on the deformation behavior of nanocrystalline (nc) iron. As a case study, carbon and nitrogen (about 2.5 at.%) were added to (nc) iron. The tensile test results showed that, at the onset of plasticity, grain boundary sliding mediated was dominated, whereas both dislocations and twinning were prevailing deformation mechanisms at high strain. Adding C/N into GBs reduces the free excess volume and consequently increases resistance to GB sliding. In agreement with experiments, the flow stress increased due to the presence of carbon or nitrogen and carbon had the stronger impact. Additionally, the simulation results revealed that GB reduction and suppressing GBs’ dislocation were the primary cause for GB strengthening. Moreover, we also found that the stress required for both intragranular dislocation and twinning nucleation were strongly dependent on the solute type. View Full-Text
Keywords: iron; molecular dynamics; segregation; dislocation; twinning iron; molecular dynamics; segregation; dislocation; twinning
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MDPI and ACS Style

AlMotasem, A.T.; Posselt, M.; Polcar, T. Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study. Materials 2020, 13, 5351. https://doi.org/10.3390/ma13235351

AMA Style

AlMotasem AT, Posselt M, Polcar T. Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study. Materials. 2020; 13(23):5351. https://doi.org/10.3390/ma13235351

Chicago/Turabian Style

AlMotasem, Ahmed T., Matthias Posselt, and Tomas Polcar. 2020. "Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study" Materials 13, no. 23: 5351. https://doi.org/10.3390/ma13235351

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