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 language | English |
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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