{"content-origin" "https://www.ctcms.nist.gov/potentials/entry/2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re/"
 "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "description" "This is a tungsten-rhenium (W-Re) classical interatomic potential developed within the embedded atom method interaction framework. A force-matching method was employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing was combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Liquid structures were included in the fit, ensuring that the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K)."
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 "doi" "10.25950/aaa77e6a"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000"
 "funding" [{"award-number" "DE-AC05-76RL0-1830"
             "funder-identifier" "https://doi.org/10.13039/100006132"
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             "funder-name" "Office of Science"
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             "funder-identifier" "https://doi.org/10.13039/501100001809"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "National Natural Science Foundation of China"
             "scheme-uri" "http://doi.org/"}
            {"funder-identifier" "https://doi.org/10.13039/501100004739"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "Youth Innovation Promotion Association of the Chinese Academy of Sciences"
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 "model-driver" "EAM_Dynamo__MD_120291908751_005"
 "potential-type" "eam"
 "publication-year" "2022"
 "source-citations" [{"abstractnote" "A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the $\\sigma$ and $\\chi$ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K)."
                      "author" "Setyawan, Wahyu and Gao, Ning and Kurtz, Richard J."
                      "doi" "10.1063/1.5030113"
                      "issn" "0021-8979"
                      "journal" "Journal of Applied Physics"
                      "month" "may"
                      "number" "20"
                      "place" "United States"
                      "recordkey" "MO_680820064987_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "A tungsten-rhenium interatomic potential for point defect studies"
                      "url" "https://www.osti.gov/biblio/1439683"
                      "volume" "123"
                      "year" "2018"}]
 "species" ["W" "Re"]
 "title" "EAM potential (LAMMPS cubic hermite tabulation) for the W-Re system developed by Setyawan, Gao, and Kurtz (2018) v000"}