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Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering.ORCID iD: 0000-0001-8884-5267
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering.ORCID iD: 0000-0002-2381-3309
2024 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 236, article id 112852Article in journal (Refereed) Published
Abstract [en]

This study investigated the irradiation-induced microstructure evolution in Fe, employing the Creation-Relaxation Algorithm and different interatomic potentials. The influence of self-interstitial atoms (SIAs), which were either locally or uniformly being distributed during the creation of the Frenkel pairs, was investigated on the evolving microstructure. The spatially localized distribution of SIAs, mimicking the low-energy transfer irradiation conditions, moderated the microstructure development, compared to uniform distribution of SIAs, delaying the nucleation of dislocation for higher irradiation doses. Introducing multiple Frenkel pairs facilitated a cumulative irradiation dose of 5 dpa in large supercells. In small supercells, the accumulation of SIAs led to the formation of an artificially stabilized self-interacting planar interstitial cluster, suggesting a minimum cell dimension of 10 nm for an accurate modeling of microstructure evolution when the development of the dislocation network is of interest. The formation and evolution of the C15 Laves phase structure were explored. The evolving C15 structure developed larger clusters with uniformly distributed SIAs, and their sizes depended on the interatomic potential employed. Finally, a comparison with experimental measurements demonstrated that the density and the average size of interstitial dislocation loops aligned well with those observed in experimentally irradiated ultra-high purity Fe at low and room temperatures.

Place, publisher, year, edition, pages
Elsevier BV , 2024. Vol. 236, article id 112852
Keywords [en]
C15 Laves phase, Dislocation loops, Frenkel pair, Irradiation-induce damage
National Category
Other Physics Topics Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-343676DOI: 10.1016/j.commatsci.2024.112852ISI: 001186833400001Scopus ID: 2-s2.0-85184518683OAI: oai:DiVA.org:kth-343676DiVA, id: diva2:1839868
Note

QC 20240223

Available from: 2024-02-22 Created: 2024-02-22 Last updated: 2024-04-08Bibliographically approved

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Mansouri, EbrahimOlsson, Pär

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