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Atomistic simulation of tensile tests on iron and ferrite

Lookup NU author(s): Dr Angel Izquierdo Sanchez, Dr Adrian OilaORCiD, Dr Alasdair Charles



This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND).


© 2020 Acta Materialia Inc.The molecular dynamics (MD) simulations of Fe–C ferrite – the solid solution of carbon in body centered cubic (BCC) iron – reported in the literature have been carried out using the BCC structure of pure iron rather than the solid solution containing carbon atoms. We report MD deformation experiments performed at room temperature and strain rates ranging from 1010 to 5×107s−1 using both, pure iron and ferrite. Our results show noticeable differences in the strength and the deformation behaviour of pure iron and the solid solution. These differences become sufficiently large at strain rates below 109s−1 in the [111] and [11¯0] directions, indicating that using the solid solution is a more accurate approach.

Publication metadata

Author(s): Izquierdo-Sanchez AA, Oila A, Charles A

Publication type: Article

Publication status: Published

Journal: Materialia

Year: 2020

Volume: 13

Print publication date: 01/09/2020

Online publication date: 15/07/2020

Acceptance date: 08/07/2020

Date deposited: 14/11/2020

ISSN (electronic): 2589-1529

Publisher: Elsevier B.V.


DOI: 10.1016/j.mtla.2020.100822


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