The University of Southampton
University of Southampton Institutional Repository

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
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
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), 1-14, [5351]. (doi:10.3390/ma13235351).

Record type: Article

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.

Text
materials-13-05351-v2 - Version of Record
Available under License Creative Commons Attribution.
Download (7MB)

More information

Published date: 1 December 2020
Additional Information: This article belongs to the Special Issue First-Principle and Atomistic Modelling in Materials Science
Keywords: Dislocation, Iron, Molecular dynamics, Segregation, Twinning

Identifiers

Local EPrints ID: 453982
URI: http://eprints.soton.ac.uk/id/eprint/453982
PURE UUID: 0c76e6cc-03ca-4b46-b480-bd34bbe18abc
ORCID for Tomas Polcar: ORCID iD orcid.org/0000-0002-0863-6287

Catalogue record

Date deposited: 27 Jan 2022 17:41
Last modified: 19 Jul 2022 01:48

Export record

Altmetrics

Contributors

Author: Ahmed Tamer Almotasem
Author: Matthias Posselt
Author: Tomas Polcar ORCID iD

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×