Inconsistencies in modelling interstitials in FeCr with empirical potentials

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Institutes & Expert groups

  • TUD - Delft University of Technology
  • UPM - Universidad Politécnica de Madrid - Spain
  • Universität Stuttgart
  • LANL - Los Alamos National Laboratory

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Abstract

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.

Details

Original languageEnglish
Pages (from-to)204-208
Number of pages5
JournalComputational Materials Science
Volume121
DOIs
Publication statusPublished - 20 Apr 2016

Keywords

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

ID: 1698542