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

J Phys Condens Matter. 2019 May 29;31(21):215401. doi: 10.1088/1361-648X/ab0931. Epub 2019 Feb 21.

Abstract

We present an analytical bond-order potential for the Fe-O system, capable of reproducing the basic properties of wüstite as well as the energetics of oxygen impurities in [Formula: see text]-iron. The potential predicts binding energies of various small oxygen-vacancy clusters in [Formula: see text]-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.