Titre :

A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe

Auteur(s) :

Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Ngayam-Happy, R. [Auteur]
Olsson, Pär [Auteur]
Domain, Christophe [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Titre de la revue :

Journal of Nuclear Materials

Numéro :

500

Pagination :

92-109

Date de publication :

2018

Discipline(s) HAL :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

Résumé en anglais : [en]

The energetics, defect volume and magnetic properties of single SIAs and small SIA clusters up to size 6 have been calculated by DFT for different configurations like the parallel < 110 > dumbbell, the non parallel < 110 ...
Lire la suite >The energetics, defect volume and magnetic properties of single SIAs and small SIA clusters up to size 6 have been calculated by DFT for different configurations like the parallel < 110 > dumbbell, the non parallel < 110 > dumbbell and the C15 structure. The most stable configurations of each type have been further analyzed to determine the influence on their stability of various solute atoms (Ti, V, Cr, Mn, Co, Ni, Cu, Mo, W, Pd, Al, Si, P), relevant for steels used under irradiation. The results show that the presence of solute atoms does not change the relative stability order among SIA clusters. The small SIA clusters investigated can bind to both undersized and oversized solutes. Several descriptors have been considered to derive interesting trends from results. It appears that the local atomic volume available for the solute is the main physical quantity governing the binding energy evolution, whatever the solute type (undersized or oversized) and the cluster configuration (size and type).Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Métallurgie Physique et Génie des Matériaux

Date de dépôt :

2019-05-16T17:21:34Z
2021-05-14T13:17:14Z
2023-12-19T16:27:51Z