Cluster variation method for investigation of multi-principal-element metallic alloys

Besson, Rémy

Type de document :

Article dans une revue scientifique: Article original

DOI :

10.1016/j.jallcom.2023.170067

URL permanente :

http://hdl.handle.net/20.500.12210/79505

Titre :

Cluster variation method for investigation of multi-principal-element metallic alloys

Auteur(s) :

Besson, Rémy [Auteur]

Unité Matériaux et Transformations - UMR 8207 [UMET]

Titre de la revue :

Journal of Alloys and Compounds

Numéro :

952

Pagination :

170067

Date de publication :

2023

ISSN :

0925-8388

Mot(s)-clé(s) en anglais :

Multi-principal-element alloys
Phase diagrams
Cluster variation method
Phase separation
Long-range ordering

Discipline(s) HAL :

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

Résumé en anglais : [en]

We present atomic-scale investigations of the thermodynamic properties of quinary bcc-based multi-principal-element alloys (MPEAs) within {Al,Co,Cr,Fe,Mn,Mo,Ni}, by means of short-range pair energetics and the cluster ...
Lire la suite >We present atomic-scale investigations of the thermodynamic properties of quinary bcc-based multi-principal-element alloys (MPEAs) within {Al,Co,Cr,Fe,Mn,Mo,Ni}, by means of short-range pair energetics and the cluster variation method (CVM) in the irregular tetrahedron approximation. We focus on an essential couple of key-properties detrimental for potential applications of MPEAs, namely the trends to (i) long-range ordering (LRO) and (ii) phase separation (PS). While the CVM has been more commonly employed in a grand canonical frame controlled by chemical potentials (δμ), we propose an original δμ-driven CVM scheme which allows an easier exploration of wide composition spaces typical of MPEAs. This modified scheme yields a slice-by-slice analysis of this space, by means of pseudo-ternary isothermal sections, which demonstrates the ability of the CVM to lead, with moderate computational effort, to full phase diagrams of MPEAs. In particular, our CVM calculations provide elements to interpret recent unexpected experimental trends of AlCrFeMnMo. Comparison with earlier studies of the same MPEAs using the less accurate point-mean-field (PMF) approximation indicates that CVM and PMF have global agreement for LRO at higher temperatures, whereas CVM should definitely be preferred as soon as PS begins to occur. Both approaches, employed more systematically in future MPEA studies in conjunction with ab initio electron theory and dedicated experiments, may offer convenient tools to check the merits of, and even improve, the various sets of effective pair interactions nowadays increasingly available for atomic-scale simulations of MPEAs, thus helping to identify composition domains relevant to avoid trends (i) and (ii) and design more reliable MPEAs.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Métallurgie Physique et Génie des Matériaux

Date de dépôt :

2023-04-15T10:32:46Z
2023-04-18T07:20:40Z
2023-04-18T07:22:41Z
2023-10-10T15:24:22Z
2023-10-13T08:00:18Z

Fichiers

pagination_JALCOM_170067.pdf
Version finale acceptée pour publication (postprint)
Accès libre
Accéder au document

Historique des modifications

Numéro de version	Lien	Date de modification
6	20.500.12210/79505	2023-10-18T06:34:43Z
5	20.500.12210/79505.5*	2023-10-13T07:58:50Z
4	20.500.12210/79505.4	2023-10-10T15:21:12Z
3	20.500.12210/79505.3	2023-04-18T07:22:20Z
2	20.500.12210/79505.2	2023-04-18T07:14:17Z
1	20.500.12210/79505.1	2023-04-15T10:32:46Z

*Version sélectionnée

Cluster variation method for investigation ...

BibTeX

CSV

Excel

RIS

Fichiers

Information

Historique des modifications

Cluster variation method for investigation ... BibTeX CSV Excel RIS

Fichiers

Information

Historique des modifications

Cluster variation method for investigation ...

BibTeX

CSV

Excel

RIS