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Home   /   Post Doctorat   /   Multi-scale modelling of the structure and mobility of small defect clusters in metals

Multi-scale modelling of the structure and mobility of small defect clusters in metals

Condensed matter physics, chemistry & nanosciences Solid state physics, surfaces and interfaces


Recently, we have proposed a three dimensional periodic structure for self-interstitial clusters in body-centered-cubic metals, as opposed to the conventional two dimensional loop morphology [1]. The underlying crystal structure corresponds to the C15 Laves phase. Using Density Functional Theory and interatomic potential calculations, we have demonstrate that in a–iron these C15 aggregates are highly stable and immobile and that they exhibit large antiferromagnetic moments. They form directly in displacement cascades and they can grow by capturing self-interstitials. They thus constitute an important new element to account for when predicting the microstructural evolution of iron base materials under irradiation.
Despite their low concentration, these clusters are expected to play a crucial role in the behavior of iron and ferritic steels under irradiation and many questions remain to be elucidate: which clusters are the most stable in intermediate sizes, which are the reaction pathways which link the traditional clusters to new ones, how the new clusters interact with the dislocation loops, which are the effects of finite temperatures etc


Département des Matériaux pour le Nucléaire
Service de Recherches Métallurgiques Physiques
Service de Recherches de Métallurgie Physique
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