{
    "content-origin" "http://www.ctcms.nist.gov/potentials/Fe.html" 
    "contributor-id" "f3251c9e-5721-45a2-a0fc-1e48977d95e2" 
    "description" "We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms (those near the interstitial where the semicore levels are broadened) but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics (MD) simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials." 
    "developer" [
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        "f3251c9e-5721-45a2-a0fc-1e48977d95e2" 
        "f22c9e2f-501b-4d72-8162-42370c04da12" 
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        "a63b7c75-15ae-411a-9f45-9172a4d35063"
    ] 
    "disclaimer" "The potential was developed to simulate radiation damage in V with small additions of Fe." 
    "doi" "10.25950/8b792449" 
    "domain" "openkim.org" 
    "extended-id" "EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005" 
    "kim-api-version" "2.0" 
    "maintainer-id" "f3251c9e-5721-45a2-a0fc-1e48977d95e2" 
    "model-driver" "EAM_Dynamo__MD_120291908751_005" 
    "potential-type" "eam" 
    "publication-year" "2018" 
    "source-citations" [
        {
            "author" "Mendelev, Mikhail I. and Han, Seungwu and Son, Won-joon and Ackland, Graeme J. and Srolovitz, David J." 
            "doi" "10.1103/PhysRevB.76.214105" 
            "issue" "21" 
            "journal" "Physical Review B" 
            "month" "Dec" 
            "numpages" "11" 
            "pages" "214105" 
            "publisher" "American Physical Society" 
            "recordkey" "MO_249706810527_005a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Simulation of the interaction between {Fe} impurities and point defects in {V}" 
            "volume" "76" 
            "year" "2007"
        }
    ] 
    "species" [
        "V" 
        "Fe"
    ] 
    "title" "Finnis-Sinclair potential  (LAMMPS cubic hermite tabulation) for the V-Fe system developed by Mendelev et al. (2007) v005"
}