Title :

Understanding phase equilibria in high-entropy alloys: I. Chemical potentials in concentrated solid solutions – Atomic-scale investigation of AlCrFeMnMo

Author(s) :

Besson, Rémy [Auteur]
174496|||Unité Matériaux et Transformations - UMR 8207 [UMET]

Journal title :

Journal of Alloys and Compounds

Volume number :

872

Pages :

159745

Publisher :

Elsevier

Publication date :

2021-08-15

ISSN :

0925-8388

English keyword(s) :

Density functional theory
Atomic-scale simulations
Multiprincipal metallic alloys
Chemical potentials

HAL domain(s) :

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

English abstract : [en]

Atomic-scale simulations and modelling were carried out to investigate the thermodynamic properties of the bcc AlCrFeMnMo equiatomic high-entropy alloy (HEA) solid solution. Special care was taken to the determination of ...
Show more >Atomic-scale simulations and modelling were carried out to investigate the thermodynamic properties of the bcc AlCrFeMnMo equiatomic high-entropy alloy (HEA) solid solution. Special care was taken to the determination of elemental chemical potentials, which are the central quantities governing the behaviour of HEAs in practical situations. The statistical properties of the disordered alloy were studied by extensive use of special quasirandom structures, including the influence of various types of short-range order. The local atomic order in AlCrFeMnMo appears to promote pairs of unlike atoms, although such non-random atomic arrangements are at odds with commonly admitted pictures for HEAs. While the chemical potentials derived from our moderate-size (~1000 alloy configurations) statistical sample reveal an overall agreement on trends, more quantitative estimations of these quantities remain tricky. A significant (~0.5 eV) uncertainty should be taken into account when using chemical potentials in further studies involving HEA solid solutions in equilibrium with other phases.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 :

2021-05-27T05:40:28Z
2021-05-28T18:46:46Z
2021-06-10T09:01:44Z
2021-10-07T09:44:06Z