Title :

How to take into account local concentration in Ising-based Monte-Carlo: illustration with zirconium hydrides

Author(s) :

Eyméoud, Paul [Auteur]
Institut des Matériaux, de Microélectronique et des Nanosciences de Provence [IM2NP]
Ribeiro, Fabienne [Auteur]
Institut de Radioprotection et de Sûreté Nucléaire [IRSN]
Besson, Rémy [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Unité Matériaux et Transformations (UMET) - UMR 8207
Tréglia, Guy [Auteur]
Centre Interdisciplinaire de Nanoscience de Marseille [CINaM]

Journal title :

Computational Materials Science

Volume number :

197

Pages :

110547

Publisher :

Elsevier

Publication date :

2021-09

ISSN :

0927-0256

English keyword(s) :

Concentration-dependent Monte-Carlo
Tight-Binding Ising Model
Zirconium hydrides

HAL domain(s) :

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

English abstract : [en]

We present a detailed methodology for treating local concentration dependency of pairwise interactions in Ising-based Monte-Carlo. The procedure is described through the example of interstitial ordering processes in zirconium ...
Show more >We present a detailed methodology for treating local concentration dependency of pairwise interactions in Ising-based Monte-Carlo. The procedure is described through the example of interstitial ordering processes in zirconium hydrides, studied by canonical Monte-Carlo based on a concentration-dependent Tight-Binding Ising Model. The path leads to build a phase diagram of hydrogen-vacancy ordering on interstitial tetrahedral sublattice of face-centered cubic Zr-H.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 :

2021-06-09T08:08:35Z
2021-06-09T10:26:51Z
2021-10-07T10:07:15Z