Molecular dynamics-based characterisation of early oxide in Fe/Cr alloys
Petersson, Leon LU ; Lenrick, Filip LU
and Ahadi, Aylin
LU
(2022)
In Results in Surfaces and Interfaces
9.
- Abstract
- The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in [100] Body-Centered Cubic (BCC) Fe1−𝑥Cr𝑥 alloys. This structure was found to differ between the surface and bulk. Further, by gradually increasing the Cr content, we manage to track the structural Cr-dependence of both the bulk- and the surface oxide. Both in the surface and bulk, phase changes in... (More)
- The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in [100] Body-Centered Cubic (BCC) Fe1−𝑥Cr𝑥 alloys. This structure was found to differ between the surface and bulk. Further, by gradually increasing the Cr content, we manage to track the structural Cr-dependence of both the bulk- and the surface oxide. Both in the surface and bulk, phase changes in the oxide are observed as the Cr content increases. At the surface, this takes place at around 30%–50% Cr. In the bulk, it takes place at around 30% and 70% Cr. (Less)
- Abstract (Swedish)
- The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in [100] Body-Centered Cubic (BCC) Fe 1− x Cr x alloys. This structure was found to differ between the surface and bulk. Further, by gradually increasing the Cr content, we manage to track the structural Cr-dependence of both the bulk-and the surface oxide. Both in the surface and bulk, phase changes in the oxide are observed as the Cr content... (More)
- The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in [100] Body-Centered Cubic (BCC) Fe 1− x Cr x alloys. This structure was found to differ between the surface and bulk. Further, by gradually increasing the Cr content, we manage to track the structural Cr-dependence of both the bulk-and the surface oxide. Both in the surface and bulk, phase changes in the oxide are observed as the Cr content increases. At the surface, this takes place at around 30%–50% Cr. In the bulk, it takes place at around 30% and 70% Cr. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1aaa111d-8003-4bae-b523-fe97e44b0cc9
- author
- Petersson, Leon
LU
; Lenrick, Filip
LU
and Ahadi, Aylin
LU
- organization
- publishing date
- 2022
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Molecular Dynamics, Corrosion of stainless steel, Oxide formation
- in
- Results in Surfaces and Interfaces
- volume
- 9
- article number
- 100087
- publisher
- Elsevier
- external identifiers
-
- scopus:85164020290
- ISSN
- 2666-8459
- DOI
- 10.1016/j.rsurfi.2022.100087
- language
- English
- LU publication?
- yes
- id
- 1aaa111d-8003-4bae-b523-fe97e44b0cc9
- date added to LUP
- 2022-12-20 11:50:20
- date last changed
- 2024-02-19 23:48:36
@article{1aaa111d-8003-4bae-b523-fe97e44b0cc9,
abstract = {{The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in [100] Body-Centered Cubic (BCC) Fe<sub>1</sub>−<sub>𝑥</sub>Cr<sub>𝑥 </sub>alloys. This structure was found to differ between the surface and bulk. Further, by gradually increasing the Cr content, we manage to track the structural Cr-dependence of both the bulk- and the surface oxide. Both in the surface and bulk, phase changes in the oxide are observed as the Cr content increases. At the surface, this takes place at around 30%–50% Cr. In the bulk, it takes place at around 30% and 70% Cr.}},
author = {{Petersson, Leon and Lenrick, Filip and Ahadi, Aylin}},
issn = {{2666-8459}},
keywords = {{Molecular Dynamics; Corrosion of stainless steel; Oxide formation}},
language = {{eng}},
publisher = {{Elsevier}},
series = {{Results in Surfaces and Interfaces}},
title = {{Molecular dynamics-based characterisation of early oxide in Fe/Cr alloys}},
url = {{http://dx.doi.org/10.1016/j.rsurfi.2022.100087}},
doi = {{10.1016/j.rsurfi.2022.100087}},
volume = {{9}},
year = {{2022}},
}