Accelerating computational modeling and design of high-entropy alloys

dc.contributor.author Singh, Rahul
dc.contributor.author Sharma, Aayush
dc.contributor.author Singh, Prashant
dc.contributor.author Balasubramanian, Ganesh
dc.contributor.author Johnson, Duane
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy
dc.contributor.department Mechanical Engineering
dc.contributor.department Materials Science and Engineering
dc.contributor.department Chemical and Biological Engineering
dc.date 2021-02-02T07:32:09.000
dc.date.accessioned 2021-02-24T20:28:57Z
dc.date.available 2021-02-24T20:28:57Z
dc.date.embargo 2022-01-14
dc.date.issued 2021-01-14
dc.description.abstract <p>High-entropy alloys, with N elements and compositions {cν = 1,N} in competing crystal structures, have large design spaces for unique chemical and mechanical properties. Here, to enable computational design, we use a metaheuristic hybrid Cuckoo search (CS) to construct alloy configurational models on the fly that have targeted atomic site and pair probabilities on arbitrary crystal lattices, given by supercell random approximates (SCRAPs) with S sites. Our Hybrid CS permits efficient global solutions for large, discrete combinatorial optimization that scale linearly in a number of parallel processors, and linearly in sites S for SCRAPs. For example, a four-element, 128-site SCRAP is found in seconds—a more than 13,000-fold reduction over current strategies. Our method thus enables computational alloy design that is currently impractical. We qualify the models and showcase application to real alloys with targeted atomic short-range order. Being problem-agnostic, our Hybrid CS offers potential applications in diverse fields.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/814/
dc.identifier.articleid 1826
dc.identifier.contextkey 21412596
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/814
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/93257
dc.language.iso en
dc.relation.ispartofseries IS-J 10352
dc.source.uri https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1395&context=mse_pubs
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Materials Science and Engineering
dc.subject.disciplines Metallurgy
dc.subject.disciplines Other Computer Engineering
dc.title Accelerating computational modeling and design of high-entropy alloys
dc.type article
dc.type.genre article
dspace.entity.type Publication
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