{"content-origin" "https://www.ctcms.nist.gov/potentials/entry/2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O/"
 "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "description" "This is 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. The potential is not suitable for simulations of the Fe2O3 and Fe3O4 phases."
 "developer" ["8604e5b9-0f13-444e-aa9b-22da6d8c5aef"
              "737cc4b2-0267-4eeb-a248-ffead0a32754"
              "0cae35a3-0f1a-4fe4-9cd4-7e75b932d014"
              "b6aa1174-4fc6-4df1-a2a7-d31035850975"
              "798d5a6b-87b3-4436-96c3-2623f37201a5"]
 "doi" "10.25950/dc7b5aa7"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000"
 "funding" [{"award-number" "259249"
             "funder-identifier" "https://doi.org/10.13039/501100002341"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "Academy of Finland"
             "scheme-uri" "http://doi.org/"}
            {"award-number" "633053"
             "funder-identifier" "https://doi.org/10.13039/100010687"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "H2020 Euratom"
             "scheme-uri" "http://doi.org/"}]
 "kim-api-version" "2.2"
 "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "model-driver" "Tersoff_LAMMPS__MD_077075034781_005"
 "potential-type" "tersoff"
 "publication-year" "2022"
 "source-citations" [{"abstract" "We present an analytical bond-order potential for the Fe–O system, capable of reproducing the basic properties of w\\\"{u}stite 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."
                      "author" "Byggm{\\\"{a}}star, J and Nagel, M and Albe, K and Henriksson, K O E and Nordlund, K"
                      "doi" "10.1088/1361-648x/ab0931"
                      "journal" "Journal of Physics: Condensed Matter"
                      "month" "mar"
                      "number" "21"
                      "pages" "215401"
                      "publisher" "{IOP} Publishing"
                      "recordkey" "MO_608695023236_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Analytical interatomic bond-order potential for simulations of oxygen defects in iron"
                      "url" "https://doi.org/10.1088/1361-648x/ab0931"
                      "volume" "31"
                      "year" "2019"}]
 "species" ["Fe" "O"]
 "title" "Tersoff-ZBL potential for FeO developed by Byggmastar et al. (2019) v000"}