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On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe-Cr alloys: Atomistic study and comparison with resistivity recovery experiments
Department Matériaux et Méchanique des Composants, EFD-R and D, Les Renardieres, France.ORCID iD: 0000-0002-2381-3309
2008 (English)In: Computational materials science, ISSN 0927-0256, Vol. 43, no 4, 1183-1192 p.Article in journal (Refereed) Published
Abstract [en]

Atomistic simulations have been used to characterize the mobility of single self interstitial atoms (SIAs) in Fe-Cr alloys of different compositions. Density functional theory (DFT) results concerning the interaction energies between an SIA and Cr atoms in different configurations and relative positions have been extended to concentrated alloys by using an empirical potential (EP). This EP, fitted to a set of DFT data so as to provide a correct heat of mixing and point defect features, has been further validated. Static calculations using the EP allowed the existence of configuration traps for SIAs to be identified and their strength and concentration to be assessed. Dynamic simulations were used to estimate the diffusion coefficient of the SIA, as well as to characterize the primary damage state after low-temperature electron irradiation (1-5 MeV), in Fe-Cr alloys of different Cr content. The results correlate with available experimental data and provide a qualitative and partially also quantitative explanation for the observed differences in the resistivity recovery stages in diluted and concentrated Fe-Cr alloys of different composition.

Place, publisher, year, edition, pages
2008. Vol. 43, no 4, 1183-1192 p.
Keyword [en]
Ferritic alloys, Interstitial migration, Diffusion, Multiscale modelling
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-62841DOI: 10.1016/j.commatsci.2008.03.013ISI: 000260916900080OAI: diva2:481227
QC 20120124Available from: 2012-01-20 Created: 2012-01-20 Last updated: 2012-01-24Bibliographically approved

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Olsson, Pär
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