{"content-origin" "https://www.ctcms.nist.gov/potentials/entry/2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H/2023--Kumar-P--Fe-H--LAMMPS--ipr1.html"
 "contributor-id" "66443d60-a76c-472c-987e-dd80fde07aae"
 "description" "EAM Potential developed to model the effect of interstitial hydrogen concentration on plasticity in α-Fe. The effect of hydrogen on the screw dislocation was found to be in good agreement with large scale DFT calculations. The potential correctly predicts hydrogen binding at various defects and surfaces in BCC-Fe. The Fe-H many-body potential was constructed based on existing functional formulations for Fe (Proville et al., 2012), Fe-H (Wen, 2021), and H-H (Foiles et al., 1987). The functional formulation for pure Fe was chosen based on the ability of the existing potential to predict: (a) non-degenerate screw dislocation core; and (b) single-hump in Peierls barrier profile for dislocation motion."
 "developer" ["634ab2e8-aa65-4a1a-a9f1-236af0851084"
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              "b8fc0b27-06fe-411e-9467-206992802198"
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              "9d50458e-a0c7-4f29-9a25-f0aad89aba03"]
 "disclaimer" "This potential has not been validated for finite temperature hydrogen diffusion."
 "doi" "10.25950/ec4fc8c4"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "EAM_Dynamo_KumarLudhwaniDas_2023_FeH__MO_680566758384_000"
 "funding" [{"award-number" "ECR/2018/001100"
             "award-title" "early career research award"
             "funder-name" "Department of Science and Technology, India"}
            {"award-number" "SB20210850MMMHRD008275"
             "award-title" "Institute of Eminence grant"
             "funder-identifier" "https://doi.org/10.13039/501100003845"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "Indian Institute of Technology Madras"
             "scheme-uri" "http://doi.org/"}]
 "kim-api-version" "2.3"
 "maintainer-id" "66443d60-a76c-472c-987e-dd80fde07aae"
 "model-driver" "EAM_Dynamo__MD_120291908751_006"
 "potential-type" "eam"
 "publication-year" "2025"
 "source-citations" [{"abstract" "A multi-scale study was carried out to quantify the effect of interstitial hydrogen concentration on plasticity in α-Fe. In this work, the influence of hydrogen on the screw dislocation glide behavior was examined across several length-scales. The insights obtained were integrated to provide an accurate continuum description for the effect of hydrogen on the dislocation based plasticity in polycrystalline α-Fe. At the outset of this work, a new FeH interatomic potential was formulated that enhanced the atomistic estimation of the variation in dislocation glide behavior in presence of hydrogen. Next, the dislocation core reconstruction observed due to the addition of hydrogen using atomistic simulations was validated with the help of large-scale DFT calculations based on the DFT-FE framework. Several atomistic simulations were carried out to comprehensively quantify the effect of hydrogen on the non-Schmid behavior exhibited during the dislocation glide in α-Fe. Finally, crystal plasticity simulations were carried out to understand the effect of hydrogen on the meso-scale deformation behavior of polycrystalline α-Fe."
                      "author" "Kumar, Pranav and Ludhwani, Mohit M. and Das, Sambit and Gavini, Vikram and Kanjarla, Anand and Adlakha, Ilaksh"
                      "doi" "https://doi.org/10.1016/j.ijplas.2023.103613"
                      "issn" "0749-6419"
                      "journal" "International Journal of Plasticity"
                      "keywords" "Hydrogen, Non-Schmid, Screw dislocation, Crystal plasticity, Multiscale study"
                      "pages" "103613"
                      "recordkey" "MO_680566758384_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Effect of hydrogen on plasticity of α-Fe: A multi-scale assessment"
                      "url" "https://www.sciencedirect.com/science/article/pii/S0749641923000992"
                      "volume" "165"
                      "year" "2023"}]
 "species" ["Fe" "H"]
 "title" "EAM Potential developed to model the effect of interstitial hydrogen concentration on plasticity in α-Fe by Kumar, Ludhwani, and Das et al. (2023) v000"}