Inconsistencies in modelling interstitials in FeCr with empirical potentials

Research output: Contribution to journalArticle

Standard

Inconsistencies in modelling interstitials in FeCr with empirical potentials. / Klaver, Peter; del Rio, Emma; Bonny, Giovanni; Eich, Sebastian; Caro, Alfredo.

In: Computational Materials Science, Vol. 121, 20.04.2016, p. 204-208.

Research output: Contribution to journalArticle

Harvard

Klaver, P, del Rio, E, Bonny, G, Eich, S & Caro, A 2016, 'Inconsistencies in modelling interstitials in FeCr with empirical potentials', Computational Materials Science, vol. 121, pp. 204-208. https://doi.org/10.1016/j.commatsci.2016.04.033

APA

Klaver, P., del Rio, E., Bonny, G., Eich, S., & Caro, A. (2016). Inconsistencies in modelling interstitials in FeCr with empirical potentials. Computational Materials Science, 121, 204-208. https://doi.org/10.1016/j.commatsci.2016.04.033

Vancouver

Klaver P, del Rio E, Bonny G, Eich S, Caro A. Inconsistencies in modelling interstitials in FeCr with empirical potentials. Computational Materials Science. 2016 Apr 20;121:204-208. https://doi.org/10.1016/j.commatsci.2016.04.033

Author

Klaver, Peter ; del Rio, Emma ; Bonny, Giovanni ; Eich, Sebastian ; Caro, Alfredo. / Inconsistencies in modelling interstitials in FeCr with empirical potentials. In: Computational Materials Science. 2016 ; Vol. 121. pp. 204-208.

Bibtex - Download

@article{fa9f6a30fea84ab298eabfde7a258da1,
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.",
keywords = "FeCr, Atomistic simulation, Empirical potentials, Interstitials, Point defects, Benchmarking",
author = "Peter Klaver and {del Rio}, Emma and Giovanni Bonny and Sebastian Eich and Alfredo Caro",
note = "Score=10",
year = "2016",
month = "4",
day = "20",
doi = "10.1016/j.commatsci.2016.04.033",
language = "English",
volume = "121",
pages = "204--208",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

RIS - Download

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

VL - 121

SP - 204

EP - 208

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -

ID: 1698542