Change search
ReferencesLink to record
Permanent link

Direct link
Benchmarking FeCr empirical potentials against density functional theory data
Department of Materials and Mechanics of Components, EDF-R and D, Les Renardières, F-77250 Moret-sur-Loing, France.ORCID iD: 0000-0002-2381-3309
2010 (English)In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 18, no 7, 075004- p.Article in journal (Refereed) Published
Abstract [en]

Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling. The DFT data consist of defect-free structures, structures with single interstitials and structures with small di- and tri-interstitial clusters. All three potentials reproduce the general trend of the heat of formation (h.o.f.) quite well. The most important shortcomings of the original two-band model potential are the low or even negative h.o.f. for Cr-rich structures and the lack of a strong repulsion when moving two solute Cr atoms from being second-nearest neighbours to nearest neighbours. The newer two-band model potential partly solves the first problem. The most important shortcoming in the concentration dependent model potential is the magnitude of the Cr-Cr repulsion, being too strong at short distances and mostly absent at longer distances. Both two-band model potentials do reproduce long-range Cr-Cr repulsion. For interstitials the two-band model potentials reproduce a number of Cr-interstitial binding energies surprisingly well, in contrast to the concentration dependent model potential. For Cr interacting with clusters, the result can sometimes be directly extrapolated from Cr interacting with single interstitials, both according to DFT and the three empirical potentials.

Place, publisher, year, edition, pages
2010. Vol. 18, no 7, 075004- p.
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-62826DOI: 10.1088/0965-0393/18/7/075004ISI: 000282130700010OAI: diva2:481246
QC 20120123Available from: 2012-01-20 Created: 2012-01-20 Last updated: 2012-01-23Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Olsson, P.
In the same journal
Modelling and Simulation in Materials Science and Engineering
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link