Sessile ⟨100⟩ self-interstitial clusters with non-parallel edge dumbbells in irradiated bcc Fe and other metals - Groupe INSA
Article Dans Une Revue Scripta Materialia Année : 2025

Sessile ⟨100⟩ self-interstitial clusters with non-parallel edge dumbbells in irradiated bcc Fe and other metals

Résumé

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.
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mardi 15 juillet 2025
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Année Mois Jours
Avant la publication
mardi 15 juillet 2025
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mardi 15 juillet 2025
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Dates et versions

hal-04693271 , version 1 (10-09-2024)

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T.P.C. Klaver, Christophe Domain, Charlotte Becquart. Sessile ⟨100⟩ self-interstitial clusters with non-parallel edge dumbbells in irradiated bcc Fe and other metals. Scripta Materialia, 2025, Scripta Materialia, 255, pp.116353. ⟨10.1016/j.scriptamat.2024.116353⟩. ⟨hal-04693271⟩
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