{ "contributor-id" "c2a3340e-1ed1-47b0-86d1-0fb98fa0375d" "description" "A second generation of empirical potentials is produced for \u03b1-Fe within the framework of the magnetic potential formalism (Dudarev and Derlet 2005 J. Phys.: Condens. Matter 17 7097). This is a parameterization for bcc Fe fitted to a database of material parameters, including ab initio-derived point defect formation energies, third-order elastic constants, and ab initio-derived string potential data, the final two controlling, respectively, the thermal expansion properties and the core structure of the 1/2<111> screw dislocation. The potential produces a non-degenerate configuration for the relaxed 1/2<111> screw dislocation." "developer" [ "e6627cd9-e772-45b8-a4d4-c6ff8ec533ed" "9db44d03-1043-46c8-b977-4131a0715f22" "e05ec882-6efd-4d0c-a739-017d45348e8b" "a8cdcc74-33a3-4e6d-ae7f-64ab41c82e63" ] "doi" "10.25950/ce6a5ce5" "domain" "openkim.org" "extended-id" "EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002" "kim-api-version" "2.0" "maintainer-id" "c2a3340e-1ed1-47b0-86d1-0fb98fa0375d" "model-driver" "EAM_Magnetic2GQuintic__MD_543355979582_002" "potential-type" "eam" "publication-year" "2018" "source-citations" [ { "author" "S Chiesa and P M Derlet and S L Dudarev and H Van Swygenhoven" "doi" "10.1088/0953-8984/23/20/206001" "journal" "Journal of Physics: Condensed Matter" "number" "20" "pages" "206001" "recordkey" "MO_140444321607_002a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Optimization of the magnetic potential for $\\alpha$-{F}e" "volume" "23" "year" "2011" } ] "species" [ "Fe" ] "title" "EAM potential (2nd gen magnetic, quintic tabulation) for magnetic Fe developed by Chiesa et al. (2011) v002" }