{
    "content-origin" "LAMMPS package 22-Sep-2017" 
    "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "description" "In the LAMMPS file, this note is provided:  These parameters, some inferred indirectly, give a good match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.\n\nThe abstract of the paper is:\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" [
        "a15c39bd-b302-4cb4-afb9-95f1a2adb649" 
        "9bedfee3-107d-4220-9206-7090a481d1a2" 
        "18c9e167-3017-4ec8-af3d-75c48c7031e2" 
        "83e86f57-c20b-4bd2-83c7-e2a635bfefee"
    ] 
    "doi" "10.25950/c958fbaf" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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" "Vashishta, P. and Kalia, Rajiv K. and Rino, Jos{\\'{e}} P. and Ebbsj\\\"{o}, Ingvar" 
            "doi" "10.1103/physrevb.41.12197" 
            "journal" "Physical Review B" 
            "month" "jun" 
            "number" "17" 
            "pages" "12197--12209" 
            "publisher" "American Physical Society ({APS})" 
            "recordkey" "SM_887826436433_000a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Interaction potential for {SiO}2: A molecular-dynamics study of structural correlations" 
            "url" "https://doi.org/10.1103/physrevb.41.12197" 
            "volume" "41" 
            "year" "1990"
        }
    ] 
    "species" [
        "O" 
        "Si"
    ] 
    "title" "LAMMPS Vashishta potential for the Si-O system developed by Vashishta et al. (1990) v000"
}