{
    "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Be.html)" 
    "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" 
    "description" "An analytical interatomic bond order potential for the Be\u2013O system is presented. The potential is fitted and compared to a large database of bulk BeO and point defect properties obtained using density functional theory. Its main applications include simulations of plasma-surface interactions involving oxygen or oxide layers on beryllium, as well as simulations of BeO nanotubes and nanosheets. We apply the potential in a study of oxygen irradiation of Be surfaces, and observe the early stages of an oxide layer forming on the Be surface. Predicted thermal and elastic properties of BeO nanotubes and nanosheets are simulated and compared with published ab initio data.\n\nNotes:\nJ. Byggm\u00e4star (University of Helsinki) noted that the pure elemental potentials for Be-Be and O-O are from the following references:\n\n    Be-Be: Bj\u00f6rkas, C., Juslin, N., Timko, H., V\u00f6rtler, K., Nordlund, K., Henriksson, K., & Erhart, P. (2009). Interatomic potentials for the Be\u2013C\u2013H system. Journal of Physics: Condensed Matter, 21(44), 445002. DOI: 10.1088/0953-8984/21/44/445002\n\n    O-O: Erhart, P., Juslin, N., Goy, O., Nordlund, K., M\u00fcller, R., & Albe, K. (2006). Analytic bond-order potential for atomistic simulations of zinc oxide. Journal of Physics: Condensed Matter, 18(29), 6585\u20136605. DOI: https://doi.org/10.1088/0953-8984/18/29/003\n\nwhich should be cited if only the Be-Be or O-O parts are used." 
    "developer" [
        "317da789-1be9-4ce7-ae0c-1a91d507deec" 
        "17391dcd-7265-43ef-a963-0501a58bb637" 
        "798d5a6b-87b3-4436-96c3-2623f37201a5" 
        "8604e5b9-0f13-444e-aa9b-22da6d8c5aef"
    ] 
    "doi" "10.25950/8e6fb85e" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000" 
    "kim-api-version" "2.1" 
    "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" 
    "potential-type" "tersoff" 
    "publication-year" "2019" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "tersoff/zbl" 
    "source-citations" [
        {
            "author" "Byggm\u00e4star, J and Hodille, E A and Ferro, Y and Nordlund, K" 
            "doi" "10.1088/1361-648x/aaafb3" 
            "journal" "Journal of Physics: Condensed Matter" 
            "month" "mar" 
            "number" "13" 
            "pages" "135001" 
            "publisher" "{IOP} Publishing" 
            "recordkey" "SM_305223021383_000a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Analytical bond order potential for simulations of {BeO} 1{D} and 2{D} nanostructures and plasma-surface interactions" 
            "url" "https://doi.org/10.1088%2F1361-648x%2Faaafb3" 
            "volume" "30" 
            "year" "2018"
        } 
        {
            "author" "Bj\u00f6rkas, C and Juslin, N and Timko, H and V\u00f6rtler, K and Nordlund, K and Henriksson, K and Erhart, P" 
            "doi" "10.1088/0953-8984/21/44/445002" 
            "journal" "Journal of Physics: Condensed Matter" 
            "month" "Oct" 
            "number" "44" 
            "pages" "445002" 
            "publisher" "{IOP} Publishing" 
            "recordkey" "SM_305223021383_000b" 
            "recordtype" "article" 
            "title" "Interatomic potentials for the Be{\\textendash}C{\\textendash}H system" 
            "url" "https://doi.org/10.1088%2F0953-8984%2F21%2F44%2F445002" 
            "volume" "21" 
            "year" "2009"
        } 
        {
            "author" "Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and M\u00fcller, Ralf and Albe, Karsten" 
            "doi" "10.1088/0953-8984/18/29/003" 
            "journal" "Journal of Physics: Condensed Matter" 
            "month" "Jun" 
            "number" "29" 
            "pages" "6585--6605" 
            "publisher" "{IOP} Publishing" 
            "recordkey" "SM_305223021383_000c" 
            "recordtype" "article" 
            "title" "Analytic bond-order potential for atomistic simulations of zinc oxide" 
            "url" "https://doi.org/10.1088%2F0953-8984%2F18%2F29%2F003" 
            "volume" "18" 
            "year" "2006"
        }
    ] 
    "species" [
        "Be" 
        "O"
    ] 
    "title" "LAMMPS Modified Tersoff potential for Be-O developed by Byggm\u00e4star et al. (2018) v000"
}