Iron chromium potential to model high-chromium ferritic alloys

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We present an Fe-Cr 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-Cr 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.


Original languageEnglish
Pages (from-to)1724-1746
JournalPhilosophical Magazine
Issue number12
Publication statusPublished - 8 Feb 2011


  • interatomic potential, atomistic modelling, iron chromium alloys, thermodynamics, dislocations

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