{
    "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-Cr)" 
    "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" 
    "description" "We present an Fe\u2013Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe\u2013Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations.\n\n\nHISTORY:\n\nChanges in version 001:\n* Parameter files updated to match the latest (version 3) in NIST IPRP.  This includes changing the values of 'Infinity' and 'NaN' in FeCr_d.eam.alloy to 1e+8 and 0.0, respectively, and adding missing rows of zero values to FeCr_s.eam.fs." 
    "developer" [
        "79c9470c-5b2d-4c3a-883a-34dcca088714" 
        "aa603b9f-dd72-4a98-a692-3e0242f88bf1" 
        "de423f65-4625-44ad-998d-96b32f4addc6" 
        "7524875d-0ee8-4215-b68d-852bc17bb180"
    ] 
    "disclaimer" "The tabulated values of the s-embedding functions and their derivatives may deviate significantly from the corresponding analytical functions as the s-density approaches zero.  See Appendix 1 of the Philosophical Magazine article and Appendix C of the technical report for more information." 
    "doi" "10.25950/d82afb9f" 
    "domain" "openkim.org" 
    "executables" [] 
    "extended-id" "Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001" 
    "kim-api-version" "2.2" 
    "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" 
    "potential-type" "eam" 
    "publication-year" "2021" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "hybrid/overlay" 
    "source-citations" [
        {
            "author" "Bonny, G. and Pasianot, R.C. and Terentyev, D. and Malerba, L." 
            "doi" "10.1080/14786435.2010.545780" 
            "journal" "Philosophical Magazine" 
            "number" "12" 
            "pages" "1724--1746" 
            "recordkey" "SM_237089298463_001a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Iron chromium potential to model high-chromium ferritic alloys" 
            "volume" "91" 
            "year" "2011"
        } 
        {
            "author" "Giovanni Bonny and Roberto Pasianot and Dmitry Terentyev and Lorenzo Malerba and Nicolas Castin" 
            "month" "March" 
            "publisher" "SCK CEN" 
            "recordkey" "SM_237089298463_001b" 
            "recordtype" "techreport" 
            "title" "Interatomic Potential to Simulate Radiation Damage in Fe-Cr Alloys" 
            "url" "https://publications.sckcen.be/portal/en/publications/interatomic-potential-to-simulate-radiation-damage-in-fecr-alloys(deceaab5-8760-4600-8ef9-924d028cc7a7).html" 
            "year" "2011"
        }
    ] 
    "species" [
        "Fe" 
        "Cr"
    ] 
    "title" "LAMMPS EAM potential for Fe-Cr developed by Bonny et al. (2011) v001"
}