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Article Dans Une Revue Computational Materials Science Année : 2022

Basic study of the relaxation volume of crystalline defects in bcc iron

Résumé

The relaxation volume ( rel), here determined per extra-atom or vacant site, of common crystalline defects in bcc iron (Fe) was calculated from molecular dynamics simulation (MD) cells containing defects of varying size and/or density. To this end, we used both real and reciprocal space data: for the former, the change in the MD cell volume was calculated, while for the latter, we computed X-ray diffraction reciprocal space maps to evaluate the change in the lattice parameter. We show that <110> dumbbell self-interstitial atoms have the largest  rel , ~1.5 atomic volume (~1.5 0). C15 clusters of size 12 and 48 atoms show  rel of ~0.91 0 and ~0.98 0, respectively, and similar values are found for ½<111> and <100> interstitial dislocation loops, with  rel ~0.905 0 and  rel ~0.873 0, respectively. Single vacancies are characterized by a negative  rel , ~-0.11 0. For cavities,  rel rapidly increases to approach zero as the clusters grow. Using these values, we managed to predict (with an accuracy better than 2 %) the lattice strain in MD cells containing several types of defects, which indicates that the relaxation volumes can be summed up to estimate the microscopic (i.e., lattice) volume change.

Domaines

Matériaux
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Dates et versions

hal-03901572 , version 1 (15-12-2022)

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M. El-Bakouri El-Haddaji, J.-P. Crocombette, Alexandre Boulle, A. Chartier, A. Debelle. Basic study of the relaxation volume of crystalline defects in bcc iron. Computational Materials Science, 2022, 215, pp.111816. ⟨10.1016/j.commatsci.2022.111816⟩. ⟨hal-03901572⟩
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