Engineering atomic-level complexity in high-entropy and complex concentrated alloys
- Seoul National Univ. (Korea, Republic of). Dept. of Materials Science and Engineering
- Univ. of Tennessee, Knoxville, TN (United States). Joint Inst. for Computational Sciences; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); National Univ. of Mongolia, Ulaanbaatar (Mongolia)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Max Planck Inst. for Iron Research, Düsseldorf (Germany); Delft Univ. of Technology (Netherlands). Materials Science and Engineering
- Max Planck Inst. for Iron Research, Düsseldorf (Germany)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering. Dept. of Physics and Astronomy
Quantitative and well-targeted design of modern alloys is extremely challenging due to their immense compositional space. When considering only 50 elements for compositional blending the number of possible alloys is practically infinite, as is the associated unexplored property realm. In this paper, we present a simple property-targeted quantitative design approach for atomic-level complexity in complex concentrated and high-entropy alloys, based on quantum-mechanically derived atomic-level pressure approximation. It allows identification of the best suited element mix for high solid-solution strengthening using the simple electronegativity difference among the constituent elements. This approach can be used for designing alloys with customized properties, such as a simple binary NiV solid solution whose yield strength exceeds that of the Cantor high-entropy alloy by nearly a factor of two. This study provides general design rules that enable effective utilization of atomic level information to reduce the immense degrees of freedom in compositional space without sacrificing physics-related plausibility.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Seoul National Univ. (Korea, Republic of); Max Planck Inst. for Iron Research, Düsseldorf (Germany); Delft Univ. of Technology (Netherlands)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Research Foundation of Korea (NRF); Ministry of Science and ICT (MSIT) (Korea, Republic of); Ministry of Trade, Industry and Energy (MOTIE) (Korea, Republic of); Korea Polar Research Inst.; German Research Foundation (DFG); Netherlands Organisation for Scientific Research (NWO); USDOE
- Grant/Contract Number:
- AC05-00OR22725; AC02-06CH11357; NRF-2018M3A7B8060601; 10076474; PD16010; SPP 2006; 15707
- OSTI ID:
- 1619849
- Alternate ID(s):
- OSTI ID: 1511922
- Journal Information:
- Nature Communications, Vol. 10; ISSN 2041-1723
- Publisher:
- Nature Publishing GroupCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Visualizing Temperature-Dependent Phase Stability in High Entropy Alloys | preprint | January 2020 |
Electronic structure and atomic level complexity in Al 0.5 TiZrPdCuNi high-entropy alloy in glass phase
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journal | September 2019 |
Origin of high strength in the CoCrFeNiPd high-entropy alloy
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dataset | January 2020 |
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