Abstract
| Original language | English |
|---|---|
| Article number | 215401 |
| Journal | Journal of Physics. Condensed Matter |
| Volume | 31 |
| Issue number | 21 |
| Number of pages | 11 |
| ISSN | 0953-8984 |
| DOIs | |
| Publication status | Published - 29 May 2019 |
| MoE publication type | A1 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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Analytical interatomic bond-order potential for simulations of oxygen defects in iron. / Byggmästar, Jesper Johan André; Nagel, Morten Jesper; Albe, Karsten; Henriksson, Krister Olof Edvin; Nordlund, Kai Henrik.
In: Journal of Physics. Condensed Matter, Vol. 31, No. 21, 215401, 29.05.2019.Research output: Contribution to journal › Article › Scientific › peer-review
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 -