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Article
Accelerating computational modeling and design of high-entropy alloys
Nature Computational Science
  • Rahul Singh, Iowa State University
  • Aayush Sharma, Iowa State University
  • Prashant Singh, Ames Laboratory
  • Ganesh Balasubramanian, Lehigh University
  • Duane D. Johnson, Iowa State University and Ames Laboratory
Document Type
Article
Publication Version
Accepted Manuscript
Publication Date
1-1-2021
DOI
10.1038/s43588-020-00006-7
Abstract

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.

Comments

This is a post-peer-review, pre-copyedit version of an article published as Singh, Rahul, Aayush Sharma, Prashant Singh, Ganesh Balasubramanian, and Duane D. Johnson. "Accelerating computational modeling and design of high-entropy alloys." Nature Computational Science 1, no. 1 (2021): 54-61. The final authenticated version is available online at DOI: 10.1038/s43588-020-00006-7. Posted with permission.

Copyright Owner
The Author(s)
Language
en
File Format
application/pdf
Citation Information
Rahul Singh, Aayush Sharma, Prashant Singh, Ganesh Balasubramanian, et al.. "Accelerating computational modeling and design of high-entropy alloys" Nature Computational Science Vol. 1 Iss. 1 (2021) p. 54 - 61
Available at: http://works.bepress.com/duane_johnson/170/