@article{8158,
  author = {T. P. C. Klaver and E. del Rio and G. Bonny and S. M. Eich and A. Caro},
  title = {Inconsistencies in modelling interstitials in FeCr with empirical potentials},
  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.
},
  year = {2016},
  journal = {Computational Materials Science},
  volume = {121},
  pages = {204-208},
  doi = {10.1016/j.commatsci.2016.04.033},
  language = {eng},
}