Title :

Interatomic potentials for irradiation-induced defects in iron

Author(s) :

Alexander, Rebecca [Auteur]
Département des Matériaux pour le Nucléaire [DMN]
Proville, Laurent [Auteur]
Département des Matériaux pour le Nucléaire [DMN]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Goryeava, Alexandra M. [Auteur]
Département des Matériaux pour le Nucléaire [DMN]
Dérès, Julien [Auteur]
Département des Matériaux pour le Nucléaire [DMN]
Lapointe, Clovis [Auteur]
Département des Matériaux pour le Nucléaire [DMN]
Marinica, Mihai-Cosmin [Auteur]
Département des Matériaux pour le Nucléaire [DMN]

Journal title :

Journal of Nuclear Materials

Abbreviated title :

Journal of Nuclear Materials

Pages :

152141

Publisher :

Elsevier BV

Publication date :

2020-04

ISSN :

0022-3115

English keyword(s) :

Interatomic potentials
Embedded Atom Method
Fe
Defects
Screw dislocation
Molecular dynamics

HAL domain(s) :

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

English abstract : [en]

Empirical potentials using embedded atom method are developed for Fe, mainly to study irradiation-induced defects such as self-interstitial atom clusters or dislocation loops. The potentials are fitted using experimental ...
Show more >Empirical potentials using embedded atom method are developed for Fe, mainly to study irradiation-induced defects such as self-interstitial atom clusters or dislocation loops. The potentials are fitted using experimental values of solid-state properties, ab initio formation energies of basic point defects and ab initio forces acting on the atoms in the liquid or random state configurations. Various bulk and defect properties are compared to validate the transferability of the new potential. In this paper, we also investigate the energetic landscape of C15 self-interstitial atom clusters. In order to simplify and to facilitate the construction of lowest energy configurations in the complex energy landscape of C15 clusters, we test and propose three selection rules.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRA
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Métallurgie Physique et Génie des Matériaux

Submission date :

2020-04-03T11:40:49Z
2020-04-14T08:49:21Z