Tight-binding modeling of interstitial ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
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]
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]
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 >
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
CNRS
INRA
ENSCL
Collections :
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
2020-12-04T12:54:29Z
2021-02-01T14:24:35Z
2021-10-07T10:28:08Z
Files
- PRB_101_224106_2020.pdf
- Version éditeur
- Open access
- Access the document