Sessile ⟨100⟩ self-interstitial clusters ...
Document type :
Article dans une revue scientifique
Permalink :
Title :
Sessile ⟨100⟩ self-interstitial clusters with non-parallel edge dumbbells in irradiated bcc Fe and other metals
Author(s) :
Klaver, T.P.C. [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
IT4Innovations - National Supercomputing Center [Ostrava]
Domain, Christophe [Auteur]
528445|||Matériaux et Mécanique des Composants [EDF R&D MMC] (VALID)
Etude et Modélisation des Mécanismes de Vieillissement des Matériaux [EM2VM]
Becquart, Charlotte [Auteur]
1002334|||Unité Matériaux et Transformations - UMR 8207 [UMET] (VALID)
Etude et Modélisation des Mécanismes de Vieillissement des Matériaux [EM2VM]
Unité Matériaux et Transformations - UMR 8207 [UMET]
IT4Innovations - National Supercomputing Center [Ostrava]
Domain, Christophe [Auteur]

528445|||Matériaux et Mécanique des Composants [EDF R&D MMC] (VALID)
Etude et Modélisation des Mécanismes de Vieillissement des Matériaux [EM2VM]
Becquart, Charlotte [Auteur]

1002334|||Unité Matériaux et Transformations - UMR 8207 [UMET] (VALID)
Etude et Modélisation des Mécanismes de Vieillissement des Matériaux [EM2VM]
Journal title :
Scripta Materialia
Volume number :
255
Pages :
116353
Publisher :
Elsevier
Publication date :
2025-01-15
ISSN :
1359-6462
English keyword(s) :
iron
self-interstitials
radiation damage
density functional theory
self-interstitials
radiation damage
density functional theory
HAL domain(s) :
Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
English abstract : [en]
Density Functional Theory calculations of self-interstitial atom clusters in bcc Fe unexpectedly show that from ∼9–14 self-interstitial atoms, an intriguing new family of sessile ⟨100⟩ clusters, surrounded by ⟨110⟩ dumbbells, ...
Show more >Density Functional Theory calculations of self-interstitial atom clusters in bcc Fe unexpectedly show that from ∼9–14 self-interstitial atoms, an intriguing new family of sessile ⟨100⟩ clusters, surrounded by ⟨110⟩ dumbbells, are more stable than highly mobile clusters of parallel ⟨111⟩ dumbbells. The ⟨110⟩ edge dumbbells find a favorable location in terms of strain energy on the tensile side around the edges of the ⟨100⟩ center, thus stabilizing the clusters. These sessile clusters might explain resistivity recovery results that suggested an absence of glissile self-interstitial clusters up to large cluster sizes in irradiated Fe, while smaller self-interstitial atom clusters likely would have been present. The mechanism of non-parallel edge interstitials stabilizing an otherwise higher energy interstitial loop is also found in some fcc metals.Show less >
Show more >Density Functional Theory calculations of self-interstitial atom clusters in bcc Fe unexpectedly show that from ∼9–14 self-interstitial atoms, an intriguing new family of sessile ⟨100⟩ clusters, surrounded by ⟨110⟩ dumbbells, are more stable than highly mobile clusters of parallel ⟨111⟩ dumbbells. The ⟨110⟩ edge dumbbells find a favorable location in terms of strain energy on the tensile side around the edges of the ⟨100⟩ center, thus stabilizing the clusters. These sessile clusters might explain resistivity recovery results that suggested an absence of glissile self-interstitial clusters up to large cluster sizes in irradiated Fe, while smaller self-interstitial atom clusters likely would have been present. The mechanism of non-parallel edge interstitials stabilizing an otherwise higher energy interstitial loop is also found in some fcc metals.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
INRAE
ENSCL
CNRS
INRAE
ENSCL
Collections :
Research team(s) :
Métallurgie Physique et Génie des Matériaux
Submission date :
2024-09-09T08:39:42Z
2024-09-10T13:16:38Z
2024-09-10T13:41:22Z
2024-09-10T13:16:38Z
2024-09-10T13:41:22Z
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Annexes
- Supplemental material
- Annexe du fichier principal
- Restricted access 2025-07-15
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