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

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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.
Original languageEnglish
Article number215401
JournalJournal of Physics. Condensed Matter
Volume31
Issue number21
Number of pages11
ISSN0953-8984
DOIs
Publication statusPublished - 29 May 2019
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 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

Cite this

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title = "Analytical interatomic bond-order potential for simulations of oxygen defects in iron",
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.",
keywords = "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",
author = "Byggm{\"a}star, {Jesper Johan Andr{\'e}} and Nagel, {Morten Jesper} and Karsten Albe and Henriksson, {Krister Olof Edvin} and Nordlund, {Kai Henrik}",
year = "2019",
month = "5",
day = "29",
doi = "10.1088/1361-648X/ab0931",
language = "English",
volume = "31",
journal = "Journal of Physics. Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing",
number = "21",

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TY - JOUR

T1 - Analytical interatomic bond-order potential for simulations of oxygen defects in iron

AU - Byggmästar, Jesper Johan André

AU - Nagel, Morten Jesper

AU - Albe, Karsten

AU - Henriksson, Krister Olof Edvin

AU - Nordlund, Kai Henrik

PY - 2019/5/29

Y1 - 2019/5/29

N2 - 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.

AB - 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.

KW - COMPRESSION

KW - CRYSTAL-STRUCTURE

KW - DISPERSION

KW - DISSOCIATIVE ADSORPTION

KW - EMBEDDED-ATOM-METHOD

KW - FE

KW - NANOCLUSTERS

KW - NANOSTRUCTURED FERRITIC ALLOYS

KW - SEMICONDUCTORS

KW - STEELS

KW - interatomic potential

KW - iron

KW - molecular dynamics

KW - oxygen

KW - 114 Physical sciences

U2 - 10.1088/1361-648X/ab0931

DO - 10.1088/1361-648X/ab0931

M3 - Article

VL - 31

JO - Journal of Physics. Condensed Matter

JF - Journal of Physics. Condensed Matter

SN - 0953-8984

IS - 21

M1 - 215401

ER -