Inconsistencies in modelling interstitials in FeCr with empirical potentials

Peter Klaver, E. del Rio, G Bonny, S.M. Eich, A. Caro

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    We present empirical potential and Density Functional Theory results of interstitials in FeCr and pure Cr. Results show that potentials for the original and revised two-band model, a recently introduced third two-band model, and for the revised concentration-dependent model produce errors of up to multiple eV in formation and binding energies for Fe-containing interstitials in pure Cr. Fe-interstitial binding in Cr is much stronger than Cr-interstitial binding in Fe according to Density Functional Theory, but all four potentials still strongly overestimate the binding strength. At the Fe-rich end errors in empirical potentials are smaller and most of the errors are not a linear extrapolation in concentration of the larger errors in pure Cr. Interstitial formation energies in Fe-rich FeCr are underestimated by all four empirical potentials, but much less so than in pure Cr. In Fe-rich FeCr the revised concentration-dependent model produces Cr-interstitial binding energies quite similar to Density Functional Theory values, while all three two-band models show almost no binding or repulsion.
    Original languageEnglish
    Pages (from-to)204-208
    JournalComputational Materials Science
    Publication statusPublished - 2016

    Bibliographical note

    Accepted Author Version


    • FeCr
    • Atomistic simulation
    • Empirical potentials
    • Interstitials
    • Point defects
    • Benchmarking


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