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

J Byggmastar and M Nagel and K Albe and KOE Henriksson and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 215401 (2019).

DOI: 10.1088/1361-648X/ab0931

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.

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