High-throughput design of high-performance lightweight high-entropy alloys

Rui Feng, Chuan Zhang (), Michael C. Gao (), Zongrui Pei, Fan Zhang, Yan Chen, Dong Ma, Ke An, Jonathan D. Poplawsky, Lizhi Ouyang, Yang Ren, Jeffrey A. Hawk, Michael Widom and Peter K. Liaw ()
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Rui Feng: The University of Tennessee
Chuan Zhang: Computherm, LLC
Michael C. Gao: National Energy Technology Laboratory
Zongrui Pei: National Energy Technology Laboratory
Fan Zhang: Computherm, LLC
Yan Chen: Oak Ridge National Laboratory
Dong Ma: Songshan Lake Materials Laboratory
Ke An: Oak Ridge National Laboratory
Jonathan D. Poplawsky: Oak Ridge National Laboratory
Lizhi Ouyang: Tennessee State University
Yang Ren: Argonne National Laboratory
Jeffrey A. Hawk: National Energy Technology Laboratory
Michael Widom: Carnegie Mellon University
Peter K. Liaw: The University of Tennessee

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract Developing affordable and light high-temperature materials alternative to Ni-base superalloys has significantly increased the efforts in designing advanced ferritic superalloys. However, currently developed ferritic superalloys still exhibit low high-temperature strengths, which limits their usage. Here we use a CALPHAD-based high-throughput computational method to design light, strong, and low-cost high-entropy alloys for elevated-temperature applications. Through the high-throughput screening, precipitation-strengthened lightweight high-entropy alloys are discovered from thousands of initial compositions, which exhibit enhanced strengths compared to other counterparts at room and elevated temperatures. The experimental and theoretical understanding of both successful and failed cases in their strengthening mechanisms and order-disorder transitions further improves the accuracy of the thermodynamic database of the discovered alloy system. This study shows that integrating high-throughput screening, multiscale modeling, and experimental validation proves to be efficient and useful in accelerating the discovery of advanced precipitation-strengthened structural materials tuned by the high-entropy alloy concept.

Date: 2021
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DOI: 10.1038/s41467-021-24523-9

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