{ "content-origin" "Obtained from the developer Thomas Lenosky and posted with his permission." "content-other-locations" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Mo.html); file name Park_MEAM_Mo_2012.spline with some changes to integer parameters." "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "description" "Density-functional theory (DFT) energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method (MEAM) potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and DFT data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low-energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations." "developer" [ "de271cca-1664-40d8-bd62-71422f5f271b" "883fd4df-4a8e-4100-ac4c-b10cdd0b8d72" "3c9fcc52-c8b0-4b24-af3c-693e56879db0" "44969c60-361d-4f11-87b8-6a5e35597d34" "57339548-c8c4-4b8b-a24b-6cecf2787096" "12bdc01d-6ee6-4c3e-adcf-4d4ce7cf37ae" "ce543564-0807-45d9-bccc-e81d0caee415" "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b" "d8d82091-ada5-4fcf-b52a-ccd8b99a0e1b" ] "disclaimer" "This potential is designed to model mechanical properties of molybdenum" "doi" "10.25950/be988ad5" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000" "kim-api-version" "2.1" "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "potential-type" "meam" "publication-year" "2019" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "meam/spline" "source-citations" [ { "author" "Park, Hyoungki and Fellinger, Michael R. and Lenosky, Thomas J. and Tipton, William W. and Trinkle, Dallas R. and Rudin, Sven P. and Woodward, Christopher and Wilkins, John W. and Hennig, Richard G." "doi" "10.1103/PhysRevB.85.214121" "issue" "21" "journal" "Phys. Rev. B" "pages" "214121" "recordkey" "SM_769176993156_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Ab initio based empirical potential used to study the mechanical properties of molybdenum" "volume" "85" "year" "2012" } ] "species" [ "Mo" ] "title" "LAMMPS MEAM Potential for Mo developed by Park et al. (2012) v000" }