TY - JOUR
T1 - Inconsistencies in modelling interstitials in FeCr with empirical potentials
AU - Klaver, Peter
AU - del Rio, Emma
AU - Bonny, Giovanni
AU - Eich, Sebastian
AU - Caro, Alfredo
N1 - Score=10
PY - 2016/4/20
Y1 - 2016/4/20
N2 - 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.
AB - 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.
KW - FeCr
KW - Atomistic simulation
KW - Empirical potentials
KW - Interstitials
KW - Point defects
KW - Benchmarking
UR - http://ecm.sckcen.be/OTCS/llisapi.dll?func=ll&objId=20424016&objaction=overview&tab=1
U2 - 10.1016/j.commatsci.2016.04.033
DO - 10.1016/j.commatsci.2016.04.033
M3 - Article
SN - 0927-0256
VL - 121
SP - 204
EP - 208
JO - Computational Materials Science
JF - Computational Materials Science
ER -