How to take into account local concentration ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
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]
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
Tight-Binding Ising Model
Zirconium hydrides
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 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 >
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
CNRS
INRA
ENSCL
Collections :
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
2021-06-09T10:26:51Z
2021-10-07T10:07:15Z
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