{"content-origin" "LAMMPS package 22-Sep-2017"
 "content-other-locations" "https://openkim.org/id/Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000"
 "contributor-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "description" "Mobile single interstitials can grow into extended interstitial defect structures during thermal anneals following ion implantation. The silicon tetra-interstitials present an important intermediate structure that can either provide a chain-like nucleation site for extended structures or form a highly stable compact interstitial cluster preventing further growth. In this paper, dimer searches using the tight-binding (TB) model by Lenosky et al. and density functional calculations show that the compact ground-state I-4(a) and the I-4-chain are surrounded by high-lying neighboring local minima. To furthermore explore the phase space of tetra-interstitial structures an empirical potential is optimized to a database of silicon defect structures. The minima hopping method combined with this potential extensively searches the energy landscape of tetra-interstitials and discovers several new low energy I-4 structures. The second lowest-energy I-4 structure turns out to be a distorted ground-state tri-interstitial bound with a single interstitial, which confirms that the ground-state tri-interstitial may serve as a nucleation center for the extended defects in silicon."
 "developer" ["9c46096f-0ba3-4052-9ddd-2ed917bd948e"
              "57339548-c8c4-4b8b-a24b-6cecf2787096"
              "12bdc01d-6ee6-4c3e-adcf-4d4ce7cf37ae"
              "3725f53e-1542-4936-bd28-bab1f4e68468"
              "3c9fcc52-c8b0-4b24-af3c-693e56879db0"]
 "doi" "10.25950/b4844ce7"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_001"
 "kim-api-version" "2.2"
 "maintainer-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "model-driver" "MEAM_LAMMPS__MD_249792265679_001"
 "potential-type" "meam"
 "publication-year" "2021"
 "source-citations" [{"author" "Du, Yaojun A. and Lenosky, Thomas J. and Hennig, Richard G. and Goedecker, Stefan and Wilkins, John W."
                      "doi" "10.1002/pssb.201147137"
                      "journal" "physica status solidi (b)"
                      "month" ""
                      "note" ""
                      "number" "9"
                      "pages" "2050--2055"
                      "recordkey" "MO_883726743759_001a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Energy landscape of silicon tetra-interstitials using an optimized classical potential"
                      "volume" "248"
                      "year" "2011"}]
 "species" ["Si"]
 "title" "Spline-based MEAM potential for Si system developed by Du et al. (2011) v001"}