Observatorio de I+D+i UPM

Memorias de investigación
Research Publications in journals:
Inconsistencies in modelling interstitials in FeCr with empirical potentials
Year:2016
Research Areas
  • Engineering
Information
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.
International
Si
JCR
Si
Title
Computational Materials Science
ISBN
0927-0256
Impact factor JCR
Impact info
Volume
121
Journal number
From page
204
To page
208
Month
SIN MES
Ranking
Participants
  • Autor: T.P.C. Klaver (FOM Institute DIFFER ¿ Dutch Institute for Fundamental Energy Research, Partner in the Trilateral Euregio Cluster, Eindhoven)
  • Autor: Emma del Rio Redondo (UPM)
  • Autor: G. Bonny (SCKCEN, Nuclear Materials Science Institute, Mol, Belgium)
  • Autor: S.M. Eich (Institute of Materials Science, University of Stuttgart, Stuttgart,)
  • Autor: A. Caro (Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos)
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Fusión Nuclear Inercial y Tecnología de fusión
  • Centro o Instituto I+D+i: Instituto de Fusión Nuclear
  • Departamento: Ingeniería Energética
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