Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys

A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work fo...

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Vydáno v:Journal of materials research Ročník 35; číslo 22; s. 3031 - 3040
Hlavní autoři: Farkas, Diana, Caro, Alfredo
Médium: Journal Article
Jazyk:angličtina
Vydáno: New York, USA Cambridge University Press 30.11.2020
Springer International Publishing
Springer Nature B.V
Témata:
Alloy development
Alloys
Aluminum
Applied and Technical Physics
Biomaterials
Chromium
Cobalt
Complex systems
Computational Materials Science
Computer simulation
Copper
Ductility
Embedded atom method
Energy
Entropy
Face centered cubic lattice
Grain size
Heat of mixing
High entropy alloys
Inorganic Chemistry
Intermetallic phases
Iron
Materials Engineering
Materials research
Materials Science
Mixtures
Nanotechnology
Nickel
Qualitative analysis
Short range order
Transition metals
Trends
modeling
high-entropy alloy
computation/computing
interatomic arrangements
ISSN:0884-2914, 2044-5326
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Shrnutí:A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe–Ni–Cr–Co–Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218–3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.
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ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2020.294