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

Jesper Johan André Byggmästar, Morten Jesper Nagel, Karsten Albe, Krister Olof Edvin Henriksson, Kai Henrik Nordlund

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

Abstrakti

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.
Alkuperäiskielienglanti
Artikkeli215401
LehtiJournal of Physics. Condensed Matter
Vuosikerta31
Numero21
Sivumäärä11
ISSN0953-8984
DOI - pysyväislinkit
TilaJulkaistu - 29 toukok. 2019
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Tieteenalat

  • 114 Fysiikka

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