Inconsistencies in modelling interstitials in FeCr with empirical potentials

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...

Benchmarking FeCr empirical potentials against density functional theory data