Analytical interatomic bond-order potential for simulations of oxygen defects in iron

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http://hdl.handle.net/10138/301062

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Byggmästar , J J A , Nagel , M J , Albe , K , Henriksson , K O E & Nordlund , K H 2019 , ' Analytical interatomic bond-order potential for simulations of oxygen defects in iron ' , Journal of Physics. Condensed Matter , vol. 31 , no. 21 , 215401 . https://doi.org/10.1088/1361-648X/ab0931

Title: Analytical interatomic bond-order potential for simulations of oxygen defects in iron
Author: Byggmästar, Jesper Johan André; Nagel, Morten Jesper; Albe, Karsten; Henriksson, Krister Olof Edvin; Nordlund, Kai Henrik
Other contributor: University of Helsinki, Materials Physics
University of Helsinki, Department of Physics
University of Helsinki, Materials Physics
University of Helsinki, Department of Physics



Date: 2019-05-29
Language: eng
Number of pages: 11
Belongs to series: Journal of Physics. Condensed Matter
ISSN: 0953-8984
DOI: https://doi.org/10.1088/1361-648X/ab0931
URI: http://hdl.handle.net/10138/301062
Abstract: We present an analytical bond-order potential for the Fe-O system, capable of reproducing the basic properties of wustite as well as the energetics of oxygen impurities in alpha-iron. The potential predicts binding energies of various small oxygen-vacancy clusters in alpha-iron in good agreement with density functional theory results, and is therefore suitable for simulations of oxygen-based defects in iron. We apply the potential in simulations of the stability and structure of Fe/FeO interfaces and FeO precipitates in iron, and observe that the shape of FeO precipitates can change due to formation of well-defined Fe/FeO interfaces. The interface with crystalline Fe also ensures that the precipitates never become fully amorphous, no matter how small they are.
Subject: COMPRESSION
CRYSTAL-STRUCTURE
DISPERSION
DISSOCIATIVE ADSORPTION
EMBEDDED-ATOM-METHOD
FE
NANOCLUSTERS
NANOSTRUCTURED FERRITIC ALLOYS
SEMICONDUCTORS
STEELS
interatomic potential
iron
molecular dynamics
oxygen
114 Physical sciences
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