{"content-origin" "https://openkim.org/id/EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000"
 "contributor-id" "45b801d9-5850-48f4-b13f-9d9f59ac019e"
 "description" "EAM potential by Woo Kyun Kim for the Pt-Au based on the model developed by O'Brien et al. (2018) (EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000).\n\nOriginal Method of O'Brien et al.\n----------------------------------\n1. They used Morse, exponential and Rose functions to get the pair, electron density (edens) and embedding (embed) functions. All the parameters are presented in the\noriginal paper.\n\n2. For the pair and edens, an internal cutoff radius (ri) is introduced so that a cutoff function is applied between the internal cutoff and the global cutoff radii to have continuous derivatives up to 2nd order.\n\n3. Line 5 of the original parameter file has the following values:\n\n5000 1.000000000000e-02 5000 1.150000000000e-03 5.750000000000,\n\nwhich are nrho, drho, nr, dr, rcut. However, I found that these drho (1.0e-2) and dr (1.15e-3) are not correct so used corrected values of drho = max_rhobar / (nrho-1), 1.0002e-2, and dr = rcut / (nr-1), 1.15023e-3, to generate the pair, edens, and embed curves for comparison with my revised ones. max_rhobar (50) was found from the paper.\n\nWoo Kyun Kim Modifications:\n---------------------------\n\n1. The most important change is that, between ri and rcut, a 7th-order polynomial cutoff function was used to get a continuous derivatives up to the third order.\n\n2. Two parameters in the paper do not appear correct. Using the function values obtained from the original parameter files, they were recovered as:\n\n(1) am for Pt-Au: 2.2672956035 -> 2.26719547780531455623948652850535261\n\n(2) rho0 for Au: 1.3619497798 ->  0.509993746380817964219435709369485414\n\n3. In order to remove the discontinuity issue, the global cutoff radius was increased from 5.75 A to 6.65 A."
 "developer" ["45b801d9-5850-48f4-b13f-9d9f59ac019e"]
 "doi" "10.25950/a4535cef"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_001"
 "kim-api-version" "2.2"
 "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "model-driver" "EAM_QuinticClampedSpline__MD_532469991695_004"
 "potential-type" "eam"
 "publication-year" "2025"
 "source-citations" [{"author" "O'Brien, C. J. and Barr, C. M. and Price, P. M. and Hattar, K. and Foiles, S. M."
                      "doi" "10.1007/s10853-017-1706-1"
                      "journal" "Journal of Materials Science"
                      "month" "feb"
                      "number" "4"
                      "pages" "2911--2927"
                      "recordkey" "MO_463728687265_001a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Grain boundary phase transformations in {PtAu} and relevance to thermal stabilization of bulk nanocrystalline metals"
                      "volume" "53"
                      "year" "2018"}]
 "species" ["Pt" "Au"]
 "title" "EAM potential (clamed quintic spline) for the Pt-Au system developed by Kim (2021) based on Brien et al. (2018) v001"}