{
    "content-origin" "http://www.ctcms.nist.gov/potentials/Cu.html" 
    "contributor-id" "f3251c9e-5721-45a2-a0fc-1e48977d95e2" 
    "description" "We present a new semi-empirical potential suitable for molecular dynamics simulations of liquid and amorphous Cu\u2013Zr alloys. To provide input data for developing the potential, new experimental measurements of the structure factors for amorphous Cu64.5Zr35.5 alloy were performed. In this work, we propose a new method to include diffraction data in the potential development procedure, which also includes fitting to first-principles and liquid density and enthalpy of mixing data. To refine the new potential, we used first-principles and liquid enthalpy of mixing data published earlier combined with the densities of liquid Cu64.5Zr35.5 measured over a range of temperatures. We show that the potential predicts a liquid-to-glass transition temperature that agrees reasonably well with experimental data. Finally, we compare the new potential with two previously developed semi-empirical potentials for Cu\u2013Zr alloys and examine their comparative and contrasting descriptions of structure and properties for Cu64.5Zr35.5 liquids and glasses." 
    "developer" [
        "5b26da1b-0946-4f25-b589-f6a88def8e0a" 
        "9c1f01dc-65eb-4e93-9257-0c56cca2c1b6" 
        "03edb31b-5fe6-4c4c-8a41-e841cc860c36" 
        "d0625328-1623-4750-80fd-5ebf3c746f21" 
        "1978ead5-30a4-4542-a4c9-8080dbfb0f7e" 
        "f3251c9e-5721-45a2-a0fc-1e48977d95e2"
    ] 
    "disclaimer" "The potential was developed to simulate vitrification in the Cu64.5Zr35.5 alloy.  Another model developed with improved fidelity to this vitrification process is [M.I. Mendelev, Y. Sun, F. Zhang C.Z. Wang and K.M. Ho, J. Chem. Phys. 151, 214502 (2019)], see https://openkim.org/id/MO_609260676108_000." 
    "doi" "10.25950/2f5abf6e" 
    "domain" "openkim.org" 
    "extended-id" "EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_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" "M. I. Mendelev and M. J. Kramer and R. T. Ott and D. J. Sordelet and D. Yagodin and P.Popel" 
            "doi" "10.1080/14786430902832773" 
            "journal" "Philosophical Magazine" 
            "number" "11" 
            "pages" "967--987" 
            "publisher" "Taylor \\& Francis" 
            "recordkey" "MO_600021860456_005a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Development of suitable interatomic potentials for simulation of liquid and amorphous {Cu}--{Zr} alloys" 
            "volume" "89" 
            "year" "2009"
        }
    ] 
    "species" [
        "Cu" 
        "Zr"
    ] 
    "title" "Finnis-Sinclar potential (LAMMPS cubic hermite tabulation) for liquid and amorphous Cu-Zr alloys developed by Mendelev et al. (2009) v005"
}