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{"creator" "Daniel S. Karls"
"content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)"
"contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
"description" "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in β-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations."
"doi" "10.25950/ab249ae7"
"domain" "openkim.org"
"extended-id" "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000"
"kim-api-version" "2.1"
"maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
"simulator-potential" "tersoff/zbl"
"potential-type" "tersoff"
"publication-year" "2019"
"simulator-name" "LAMMPS"
"source-citations" [{"author" "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J."
"doi" "10.1016/S0022-3115(97)00304-8"
"issn" "0022-3115"
"journal" "Journal of Nuclear Materials"
"number" "1"
"pages" "47--52"
"recordkey" "SM_578912636995_000a"
"recordprimary" "recordprimary"
"recordtype" "article"
"title" "Displacement threshold energies in β-SiC"
"url" "http://www.sciencedirect.com/science/article/pii/S0022311597003048"
"volume" "253"
"year" "1998"}]
"species" ["Si" "C"]
"title" "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000"}
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