Benchmarking FeCr empirical potentials against density functional theory data

Peter Klaver, Giovanni Bonny, Pär Olsson, Dmitry Terentyev, Lorenzo Malerba

    Research outputpeer-review


    Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling.
    Original languageEnglish
    Pages (from-to)075004-075004
    JournalModelling and Simulation in Materials Science and Engineering
    Issue number7
    StatePublished - 24 Aug 2010

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