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Citation: J. Byggmästar, M. Nagel, K. Albe, K. Henriksson, and K. Nordlund (2019), "Analytical interatomic bond-order potential for simulations of oxygen defects in iron", Journal of Physics: Condensed Matter, 31, 215401. DOI: 10.1088/1361-648x/ab0931.
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 α-iron. The potential predicts binding energies of various small oxygen-vacancy clusters in α-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.

Notes: The potential is not suitable for simulations of the Fe2O3 and Fe3O4 phases.

LAMMPS pair_style tersoff/zbl (2019--Byggmastar-J--Fe-O--LAMMPS--ipr1)
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Notes: This file was provided by Jesper Byggmästar (University of Helsinki) on 20 March 2019 and posted with his permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022