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

Journal of Physics. Condensed Matter : an Institute of Physics Journal
J ByggmästarK Nordlund

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.

References

May 15, 1985·Physical Review. B, Condensed Matter·G C Abell
Jun 15, 1986·Physical Review. B, Condensed Matter·S M FoilesM S Daw
Apr 15, 1988·Physical Review. B, Condensed Matter·J Tersoff
Nov 15, 1988·Physical Review. B, Condensed Matter·J Tersoff
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Feb 10, 1986·Physical Review Letters·J Tersoff
Aug 28, 1989·Physical Review Letters·D W Brenner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 4, 2000·Physical Review Letters·J Zhang
Jan 6, 2006·The Journal of Chemical Physics·Ricardo B MetzStephen R Leone
May 12, 2010·The Journal of Physical Chemistry. a·Masoud AryanpourJames D Kubicki
Jul 21, 2011·Physical Review Letters·M MrovecP Gumbsch
Aug 5, 2015·Chemistry and Physics of Lipids·Richard M VenableRichard W Pastor
Jun 18, 2017·Cardiovascular Pathology : the Official Journal of the Society for Cardiovascular Pathology·Rolf F BarthL Maximilian Buja
Feb 17, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J ByggmästarK Nordlund

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