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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Vydané v:	Journal of materials research Ročník 35; číslo 22; s. 3031 - 3040
Hlavní autori:	Farkas, Diana, Caro, Alfredo
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	New York, USA Cambridge University Press 30.11.2020 Springer International Publishing Springer Nature B.V
Predmet:	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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Abstract	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.
AbstractList	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. 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 L1 2 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.
Author	Farkas, Diana Caro, Alfredo
Author_xml	– sequence: 1 givenname: Diana surname: Farkas fullname: Farkas, Diana email: diana@vt.edu organization: 1Department of Materials Science and Engineering, Virginia Tech, Blacksburg, Virginia 24061, USA – sequence: 2 givenname: Alfredo surname: Caro fullname: Caro, Alfredo organization: 2College of Professional Studies, George Washington University, Ashburn, Virginia 20147, USA
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ParticipantIDs	proquest_journals_3267433115 proquest_journals_2463899530 crossref_primary_10_1557_jmr_2020_294 crossref_citationtrail_10_1557_jmr_2020_294 springer_journals_10_1557_jmr_2020_294 cambridge_journals_10_1557_jmr_2020_294
PublicationCentury	2000
PublicationDate	2020-11-30
PublicationDateYYYYMMDD	2020-11-30
PublicationDate_xml	– month: 11 year: 2020 text: 2020-11-30 day: 30
PublicationDecade	2020
PublicationPlace	New York, USA
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PublicationTitle	Journal of materials research
PublicationTitleAbbrev	Journal of Materials Research
PublicationTitleAlternate	J. Mater. Res
PublicationYear	2020
Publisher	Cambridge University Press Springer International Publishing Springer Nature B.V
Publisher_xml	– name: Cambridge University Press – name: Springer International Publishing – name: Springer Nature B.V
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Snippet	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...
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SubjectTerms	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
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Title	Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys
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