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

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Sammanfattning

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.
Originalspråkengelska
Artikelnummer215401
TidskriftJournal of Physics. Condensed Matter
Volym31
Utgåva21
Antal sidor11
ISSN0953-8984
DOI
StatusPublicerad - 29 maj 2019
MoE-publikationstypA1 Tidskriftsartikel-refererad

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