Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy

dc.contributor.author Sharma, Aayush
dc.contributor.author Signh, Prashant
dc.contributor.author Johnson, Duane
dc.contributor.author Liaw, Peter
dc.contributor.author Balasubramanian, Ganesh
dc.contributor.department Ames National Laboratory
dc.contributor.department Mechanical Engineering
dc.contributor.department Materials Science and Engineering
dc.date 2018-02-18T07:10:50.000
dc.date.accessioned 2020-06-30T06:03:49Z
dc.date.available 2020-06-30T06:03:49Z
dc.date.issued 2016-01-01
dc.description.abstract <p>Computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived properties are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study AlxCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al0.1CrCoFeNi, resulting in a <em>clustering-to-ordering</em> transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al0.1CrCoFeNi.</p>
dc.description.comments <p>This article is from <em>Scientific Reports</em> 6 (2016): 31028, doi:<a href="https://doi.org/10.1038/srep31028" target="_blank">10.1038/srep31028</a>. Posted with permission.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/me_pubs/198/
dc.identifier.articleid 1199
dc.identifier.contextkey 9921470
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath me_pubs/198
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/55052
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/me_pubs/198/2016_Sharma_AtomisticClustering.pdf|||Fri Jan 14 22:00:03 UTC 2022
dc.source.uri 10.1038/srep31028
dc.subject.disciplines Mechanical Engineering
dc.subject.disciplines Metallurgy
dc.subject.keywords Mechanical properties
dc.subject.keywords Metals and alloys
dc.subject.keywords Structure of solids and liquids
dc.title Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy
dc.type article
dc.type.genre article
dspace.entity.type Publication
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