{ "content-origin" "LAMMPS package 22-Sep-2017" "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" "description" "Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge\u2013charge, charge\u2013dipole and dipole\u2013dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies." "developer" [ "982d299c-8df1-4356-a2b4-cd0804af66c6" "a15c39bd-b302-4cb4-afb9-95f1a2adb649" "04ef5fcc-e360-4c05-8833-85be23d0a8a3" "a823906a-9440-4120-a7b8-2a58ee16732a" ] "doi" "10.25950/a96d2c32" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_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" "Branicio, Paulo Sergio and Rino, Jos{\\'{e}} Pedro and Gan, Chee Kwan and Tsuzuki, H{\\'{e}}lio" "doi" "10.1088/0953-8984/21/9/095002" "journal" "Journal of Physics: Condensed Matter" "month" "jan" "number" "9" "pages" "095002" "publisher" "{IOP} Publishing" "recordkey" "SM_090647175366_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies" "url" "https://doi.org/10.1088/0953-8984/21/9/095002" "volume" "21" "year" "2009" } ] "species" [ "In" "P" ] "title" "LAMMPS Vashishta potential for the In-P system developed by Branicio et al. (2009) v000" }