{
    "content-origin" "LAMMPS package 22-Sep-2017" 
    "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "description" "This is the abstract from the original paper describing this potential, from 1990.  This potential is an updated version, appearing in the 1994 paper given in the citation.\n\nAn interaction potential consisting of two-body and three-body covalent interactions is proposed for SiO2. The interaction potential is used in molecular-dynamics studies of structural and dynamical correlations of crystalline, molten, and vitreous states under various conditions of densities and temperatures. The two-body contribution to the interaction potential consists of steric repulsion due to atomic sizes, Coulomb interactions resulting from charge transfer, and charge-dipole interaction to include the effects of large electronic polarizability of anions. The three-body covalent contributions include O-Si-O and Si-O-Si interactions which are angle dependent and functions of Si-O distance. In lattice-structure calculations with the total potential function, \u03b1-cristobalite and \u03b1-quartz are found to have the lowest and almost degenerate energies, in agreement with experiments. The energies for \u03b2-cristobalite, \u03b2-quartz, and keatite are found to be higher than those for \u03b1-cristobalite and \u03b1-quartz. Molecular-dynamics calculations with this potential function correctly describe the short- and intermediate-range order in molten and vitreous states." 
    "developer" [
        "9bedfee3-107d-4220-9206-7090a481d1a2" 
        "18c9e167-3017-4ec8-af3d-75c48c7031e2" 
        "f1016e45-9538-4998-af62-bfd691e0819c"
    ] 
    "doi" "10.25950/933b35ad" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000" 
    "kim-api-version" "2.1" 
    "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "potential-type" "vashishta" 
    "publication-year" "2019" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "vashishta" 
    "source-citations" [
        {
            "author" "Nakano, Aiichiro and Kalia, Rajiv K. and Vashishta, Priya" 
            "doi" "10.1016/0022-3093(94)90351-4" 
            "journal" "Journal of Non-Crystalline Solids" 
            "month" "aug" 
            "number" "2" 
            "pages" "157--163" 
            "publisher" "Elsevier {BV}" 
            "recordkey" "SM_503555646986_000a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "First sharp diffraction peak and intermediate-range order in amorphous silica: finite-size effects in molecular dynamics simulations" 
            "url" "https://doi.org/10.1016/0022-3093(94)90351-4" 
            "volume" "171" 
            "year" "1994"
        }
    ] 
    "species" [
        "O" 
        "Si"
    ] 
    "title" "LAMMPS Vashishta potential for the Si-O system developed by Nakano et al. (1994) v000"
}