Deformation behavior of nanocrystalline body-centered cubic iron with segregated, foreign interstitial: A molecular dynamics study
Deformation behavior of nanocrystalline body-centered cubic iron with segregated, foreign interstitial: A molecular dynamics study
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.
Dislocation, Iron, Molecular dynamics, Segregation, Twinning
1-14
Almotasem, Ahmed Tamer
ee76dbf7-7015-4928-988b-9c4f7c48045b
Posselt, Matthias
f49bb071-3090-42fe-9bf1-ad104b15c3d6
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
1 December 2020
Almotasem, Ahmed Tamer
ee76dbf7-7015-4928-988b-9c4f7c48045b
Posselt, Matthias
f49bb071-3090-42fe-9bf1-ad104b15c3d6
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Almotasem, Ahmed Tamer, Posselt, Matthias and Polcar, Tomas
(2020)
Deformation behavior of nanocrystalline body-centered cubic iron with segregated, foreign interstitial: A molecular dynamics study.
Materials, 13 (23), , [5351].
(doi:10.3390/ma13235351).
Abstract
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.
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materials-13-05351-v2
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Published date: 1 December 2020
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This article belongs to the Special Issue First-Principle and Atomistic Modelling in Materials Science
Keywords:
Dislocation, Iron, Molecular dynamics, Segregation, Twinning
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Local EPrints ID: 453982
URI: http://eprints.soton.ac.uk/id/eprint/453982
PURE UUID: 0c76e6cc-03ca-4b46-b480-bd34bbe18abc
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Date deposited: 27 Jan 2022 17:41
Last modified: 06 Jun 2024 01:49
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Author:
Ahmed Tamer Almotasem
Author:
Matthias Posselt
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