Cluster variation method for investigation ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
Title :
Cluster variation method for investigation of multi-principal-element metallic alloys
Author(s) :
Journal title :
Journal of Alloys and Compounds
Volume number :
952
Pages :
170067
Publication date :
2023
ISSN :
0925-8388
English keyword(s) :
Multi-principal-element alloys
Phase diagrams
Cluster variation method
Phase separation
Long-range ordering
Phase diagrams
Cluster variation method
Phase separation
Long-range ordering
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 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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
INRAE
ENSCL
CNRS
INRAE
ENSCL
Collections :
Research team(s) :
Métallurgie Physique et Génie des Matériaux
Submission date :
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
2023-04-18T07:20:40Z
2023-04-18T07:22:41Z
2023-10-10T15:24:22Z
2023-10-13T08:00:18Z
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