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Title: Engineering atomic-level complexity in high-entropy and complex concentrated alloys

Journal Article · · Nature Communications
 [1]; ORCiD logo [1];  [2];  [1]; ORCiD logo [1];  [3];  [4]; ORCiD logo [5]; ORCiD logo [6];  [5]; ORCiD logo [7]; ORCiD logo [1]
  1. Seoul National Univ. (Korea, Republic of). Dept. of Materials Science and Engineering
  2. 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)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Max Planck Inst. for Iron Research, Düsseldorf (Germany); Delft Univ. of Technology (Netherlands). Materials Science and Engineering
  5. Max Planck Inst. for Iron Research, Düsseldorf (Germany)
  6. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  7. 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
Citation Metrics:
Cited by: 156 works
Citation information provided by
Web of Science

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Cited By (3)

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 journal September 2019
Origin of high strength in the CoCrFeNiPd high-entropy alloy dataset January 2020

Figures / Tables (4)