{"title" "LAMMPS ReaxFF potential for Au-O systems developed by Keith et al. (2010) v000"
 "content-origin" "LAMMPS package 29-Feb-2019"
 "extended-id" "Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_000"
 "species" ["Au" "O"]
 "simulator-name" "LAMMPS"
 "creator" "Ellad Tadmor"
 "description" "LAMMPS ReaxFF potential for Au-O systems ('pair_style reax/c' with potential file ffield.reax.AuO and additional control and charge equilibration information).  The force field optimization involved parameterization of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au.  For these phases the ReaxFF force field gives good agreement for the binding energy, volume of minimum energy, and curvature of the binding well around the minimum compared to the QM calculations used for parameterization."
 "doi" "10.25950/542dfd9e"
 "source-citations" [{"title" "Reactive forcefield for simulating gold surfaces and nanoparticles"
                      "author" "Keith, John A. and Fantauzzi, Donato and Jacob, Timo and van Duin, Adri C. T."
                      "journal" "Physical Review B"
                      "volume" "81"
                      "issue" "23"
                      "pages" "235404"
                      "numpages" "8"
                      "year" "2010"
                      "month" "Jun"
                      "publisher" "American Physical Society"
                      "doi" "10.1103/PhysRevB.81.235404"
                      "recordtype" "article"
                      "recordkey" "SM_974345878378_000a"}]
 "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "publication-year" "2019"
 "kim-api-version" "2.1"
 "simulator-potential" "reax/c"
 "potential-type" "reax"
 "domain" "openkim.org"}