Title :

Ordering and phase separation in multi-principal-element metallic alloys: Contribution from mean-field atomic-scale modelling and simulation

Author(s) :

Besson, Rémy [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207

Journal title :

Journal of Alloys and Compounds

Volume number :

898

Pages :

162842

Publisher :

Elsevier

Publication date :

2022-03-25

ISSN :

0925-8388

English keyword(s) :

Multi-principal-element alloys
Phase diagrams
Pair interactions
Mean-field thermodynamics
Ordering and phase separation

HAL domain(s) :

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

English abstract : [en]

Multi-principal-element alloys (MPEAs) are a wide class of materials currently at the center of numerous investigations. Key-issues with MPEAs are related with controlling the onset of (i) long-range order and (ii) phase ...
Show more >Multi-principal-element alloys (MPEAs) are a wide class of materials currently at the center of numerous investigations. Key-issues with MPEAs are related with controlling the onset of (i) long-range order and (ii) phase separation, both processes being in general detrimental to the properties. While trends (i) and (ii) are strongly dependent on the precise proportions of metallic elements around the reference equiatomic MPEA, the tremendously large composition space makes it a tricky task to heuristically identify optimized MPEAs. In practice, this often leads to undesired second-phase ordered particles. This deficiency emphasizes the relevance of modelling and simulation tools designed to facilitate the exploration of MPEA composition spaces. In this atomic-scale work, we propose a “composition-constrained” point mean-field formalism resting on alloy pair energetics, to investigate trends (i) and (ii). This formalism is currently applicable to a wide panel of such systems built from ~ 30 chemical elements. Its application to several MPEAs along the AlCoCrFeNi → AlCrFeMnNi → AlCrFeMnMo sequence evidences striking differences between these systems, and demonstrates its efficiency to get at-a-glance information about (i) and (ii) features for various MPEAs. The flexibility of the proposed simulation approach makes it easily employable in conjunction with experiments on well-equilibrated MPEA samples, for thermodynamic characterizations of MPEAs.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 :

2022-01-17T08:36:11Z
2022-01-18T10:56:25Z
2022-01-18T11:03:54Z
2022-10-07T13:48:47Z