Understanding phase equilibria in high-entropy ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
Title :
Understanding phase equilibria in high-entropy alloys: II. Atomic-scale study of incorporation of metallic elements in Cr carbides – Application to equilibrium with AlCrFeMnMo
Author(s) :
Journal title :
Journal of Alloys and Compounds
Volume number :
874
Pages :
159959
Publisher :
Elsevier
Publication date :
2021-04-16
ISSN :
0925-8388
English keyword(s) :
Density functional theory
Carbides
Phase equilibria
Multiprincipal metallic solid solutions
Carbides
Phase equilibria
Multiprincipal metallic solid solutions
HAL domain(s) :
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Chimie/Matériaux
Chimie/Matériaux
English abstract : [en]
Using atomic-scale first-principles energy calculations, we describe a methodology allowing to investigate the effect of metallic elements in frequently encountered Cr23C6 carbides, and its application to the equilibrium ...
Show more >Using atomic-scale first-principles energy calculations, we describe a methodology allowing to investigate the effect of metallic elements in frequently encountered Cr23C6 carbides, and its application to the equilibrium between Cr23C6 and AlCrFeMnMo high-entropy solid solutions. Our study reveals the importance of taking properly into account the effect of interstitial C in Cr23C6, since the latter is found to have a key-influence on the thermodynamics of the compound. Moreover, it emphasizes clear-cut trends as regards the propensity of the various metallic elements to penetrate the carbide. Finally, it illustrates the role of the chemical potentials in the high-entropy solid solution, since the latter are the key-quantities controlling the composition of Cr23C6. The tractability of the approach described here should allow easy applications to similar cases, including other chemically complex solid solutions, as well as various second-phase particles (carbides, nitrides, oxides, borides…) unavoidably formed during elaboration processes.Show less >
Show more >Using atomic-scale first-principles energy calculations, we describe a methodology allowing to investigate the effect of metallic elements in frequently encountered Cr23C6 carbides, and its application to the equilibrium between Cr23C6 and AlCrFeMnMo high-entropy solid solutions. Our study reveals the importance of taking properly into account the effect of interstitial C in Cr23C6, since the latter is found to have a key-influence on the thermodynamics of the compound. Moreover, it emphasizes clear-cut trends as regards the propensity of the various metallic elements to penetrate the carbide. Finally, it illustrates the role of the chemical potentials in the high-entropy solid solution, since the latter are the key-quantities controlling the composition of Cr23C6. The tractability of the approach described here should allow easy applications to similar cases, including other chemically complex solid solutions, as well as various second-phase particles (carbides, nitrides, oxides, borides…) unavoidably formed during elaboration processes.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 :
2021-06-25T09:58:32Z
2021-06-28T07:31:21Z
2021-10-07T10:01:08Z
2021-06-28T07:31:21Z
2021-10-07T10:01:08Z
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