Isochronal annealing of electron-irradiated dilute Fe alloys modelled by an ab initio based AKMC method Influence of solute-interstitial cluster properties
2010 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 407, no 1, 16-28 p.Article in journal (Refereed) Published
The evolution of the microstructure of dilute Fe alloys under irradiation has been modelled using a multiscale approach based on ab initio and atomistic kinetic Monte Carlo simulations In these simulations both self interstitials and vacancies isolated or in clusters are considered Isochronal annealing after electron irradiation experiments have been simulated in pure Fe Fe-Cu and Fe-Mn dilute alloys focusing on recovery stages I and II The parameters regarding the self interstitial - solute atom interactions are based on ab initio predictions and some of these interactions have been slightly adjusted without modifying the interaction character on isochronal annealing experimental data The different recovery peaks are globally well reproduced These simulations allow interpreting the different recovery peaks as well as the effect of varying solute concentration For some peaks these simulations have allowed to revisit and re-interpret the experimental data In Fe-Cu the trapping of self interstitials by Cu atoms allows experimental results to be reproduced although no mixed dumbbells are formed contrary to the former inter pretations Whereas in Fe-Mn the favorable formation of mixed dumbbell plays an important role in the Mn effect.
Place, publisher, year, edition, pages
2010. Vol. 407, no 1, 16-28 p.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-62823DOI: 10.1016/j.jnucmat.2010.07.004ISI: 000285234600004OAI: oai:DiVA.org:kth-62823DiVA: diva2:481252
QC 201202172012-01-202012-01-202012-02-17Bibliographically approved