{"content-origin" "https://www.ctcms.nist.gov/potentials/entry/2021--Wen-M--Fe-H/"
 "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "description" "This is a many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential is parameterized by fitting not only to a single H atom in the perfect bcc Fe lattice and to the properties of H trap binding to a vacancy and surfaces as being done by previous studies, but also to multiple H trapping to a vacancy and H-H interaction in Fe lattice."
 "developer" ["d0460436-8313-4a71-bc21-54e7c1d79d75"]
 "doi" "10.25950/dd97869d"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000"
 "funding" [{"award-number" "51271122"
             "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/"}]
 "kim-api-version" "2.2"
 "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "model-driver" "EAM_Dynamo__MD_120291908751_005"
 "potential-type" "eam"
 "publication-year" "2022"
 "source-citations" [{"abstract" "We present a new many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential is parameterized by fitting not only to a single H atom in the perfect bcc Fe lattice and to the properties of H trap binding to a vacancy and surfaces as being done by previous studies, but also to multiple H trapping to a vacancy and H-H interaction in Fe lattice. With such a fitting strategy, the developed potential outperforms existing potentials in its ability not only describing the behaviors of a single H atom in Fe, but also capturing the features of H-H interaction reliably, which is of key importance in revealing H behaviors in local H accumulation around dislocation cores, grain boundaries and crack tips."
                      "author" "Wen, Mao"
                      "doi" "https://doi.org/10.1016/j.commatsci.2021.110640"
                      "issn" "0927-0256"
                      "journal" "Computational Materials Science"
                      "keywords" "Hydrogen, Iron, Hydrogen embrittlement, Interatomic potential, Embedded atom method"
                      "pages" "110640"
                      "recordkey" "MO_634187028437_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "A new interatomic potential describing {Fe-H} and {H-H} interactions in bcc iron"
                      "url" "https://www.sciencedirect.com/science/article/pii/S0927025621003670"
                      "volume" "197"
                      "year" "2021"}]
 "species" ["Fe" "H"]
 "title" "EAM potential (LAMMPS cubic hermite tabulation) for the Fe-H system developed by Wen (2021) v000"}