{
    "content-origin" "https://www.ctcms.nist.gov/potentials/entry/2021--Starikov-S-Smirnova-D--Zr-Nb/" 
    "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" 
    "description" "This is an interatomic potential for the binary Zr-Nb system, taking into account a wide range of the components concentrations. The potential was developed by virtue of the force-matching method that is capable of ensuring a high accuracy at the description of the complex systems containing diverse crystal phases." 
    "developer" [
        "8006ef4b-1555-42c2-98d5-baa2111760db" 
        "3028dbe5-3a4d-4545-ab4a-bc0ee9d78713"
    ] 
    "doi" "10.25950/2ceadfd9" 
    "domain" "openkim.org" 
    "executables" [] 
    "extended-id" "Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000" 
    "funding" [
        {
            "award-number" "STA 1732/1-1" 
            "funder-identifier" "https://doi.org/10.13039/501100001659" 
            "funder-identifier-type" "Crossref Funder ID" 
            "funder-name" "Deutsche Forschungsgemeinschaft" 
            "scheme-uri" "http://doi.org/"
        }
    ] 
    "kim-api-version" "2.2" 
    "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" 
    "potential-type" "adp" 
    "publication-year" "2022" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "adp" 
    "source-citations" [
        {
            "abstract" "We present a new classical interatomic potential for a study of the binary Zr-Nb system, taking into account a wide range of the components concentrations. The potential was developed by virtue of the force-matching method that is capable of ensuring a high accuracy at the description of the complex systems containing diverse crystal phases. At simulation of pure Zr, the potential correctly describes a relative stability of Zr phases ($\\alpha$-Zr, $\\beta$-Zr and $\\omega$-Zr) and qualitatively reproduces the right arrangement of these phases in the phase diagram. It is remarkable that $\\beta$-Zr phase is found to have a dynamically unstable structure at the low temperature, in agreement with the ab initio calculations. The potential can also play a role in considering the tasks related to the crystal defects in the Zr-Nb system. In support of this statement, we show the simulation results proving adequate representation of a number of key properties of the crystal defects in Zr-Nb system. In particular, the offered potential reproduces formation/solution energies of point defects with well accuracy. To illustrate wide application possibilities for the model, we made a prediction of atomic self-diffusion and impurity diffusion in Zr and Nb. Also, the potential ensures correct description of a screw dislocation in niobium, which is a crucial point for the investigation of plasticity." 
            "author" "Starikov, S. and Smirnova, D." 
            "doi" "https://doi.org/10.1016/j.commatsci.2021.110581" 
            "issn" "0927-0256" 
            "journal" "Computational Materials Science" 
            "keywords" "Zr-Nb alloy, Phase transition, Interatomic potential, Crystal defects" 
            "pages" "110581" 
            "recordkey" "SM_993852507257_000a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Optimized interatomic potential for atomistic simulation of {Zr-Nb} alloy" 
            "url" "https://www.sciencedirect.com/science/article/pii/S0927025621003086" 
            "volume" "197" 
            "year" "2021"
        }
    ] 
    "species" [
        "Zr" 
        "Nb"
    ] 
    "title" "LAMMPS ADP potential for the Zr-Nb system developed by Starikov and Smirnova (2021) v000"
}