Title :

Tight-binding modeling of interstitial ordering processes in metals: Application to zirconium hydrides

Author(s) :

Eyméoud, Paul [Auteur]
Institut de Radioprotection et de Sûreté Nucléaire [IRSN]
Ribeiro, Fabienne [Auteur]
Institut de Radioprotection et de Sûreté Nucléaire [IRSN]
Charaf-Eddin, Azzam [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Besson, Rémy [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Tréglia, Guy [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Journal title :

Physical Review B

Volume number :

101

Pages :

224106

Publisher :

American Physical Society (APS)

Publication date :

2020-06-05

ISSN :

2469-9950

HAL domain(s) :

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

English abstract : [en]

We present here a theoretical study of ordering processes in metal-hydrogen compounds based on a generalized perturbation method and on tight-binding coherent potential approximation. This approach is illustrated for ...
Show more >We present here a theoretical study of ordering processes in metal-hydrogen compounds based on a generalized perturbation method and on tight-binding coherent potential approximation. This approach is illustrated for zirconium hydrides, in which case we demonstrate that a cluster expansion of the ordering energy can be limited to effective pair interactions, the leading one being between hydrogen atoms in third-neighbor positions. These results are quantitatively confirmed by comparison to density functional theory calculations and qualitatively interpreted through orbital symmetry analysis. The method is then applied first to draw a preliminary Zr-H phase diagram and then to characterize the effect of lattice deformation on the ordering processes in zirconium hydrides.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 :

2020-12-03T08:40:05Z
2020-12-04T12:54:29Z
2021-02-01T14:24:35Z
2021-10-07T10:28:08Z