Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy Sharma, Aayush Signh, Prashant Johnson, Duane Liaw, Peter Balasubramanian, Ganesh
dc.contributor.department Ames National Laboratory
dc.contributor.department Mechanical Engineering
dc.contributor.department Materials Science and Engineering 2018-02-18T07:10:50.000 2020-06-30T06:03:49Z 2020-06-30T06:03:49Z 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="" target="_blank">10.1038/srep31028</a>. Posted with permission.</p>
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dc.identifier.articleid 1199
dc.identifier.contextkey 9921470
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath me_pubs/198
dc.language.iso en
dc.source.bitstream archive/|||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
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