Related Experiment Video
Updated: Jan 28, 2026

Laboratory Simulation of an IronII-rich Precambrian Marine Upwelling System to Explore the Growth of Photosynthetic Bacteria
Published on: July 24, 2016
Analytical interatomic bond-order potential for simulations of oxygen defects in iron
J Byggmästar1, M Nagel1, K Albe2
1Department of Physics, University of Helsinki, PO Box 43, FI-00014 Helsinki, Finland.
None:
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.
Related Concept Videos
Bond Energies and Bond Lengths
Ionic Bonds
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...
Bonding in Metals
Types of Chemical Bonds
Covalent Bonds
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...

