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

Abstract

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.

Authors:
 [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
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Seoul National Univ. (Korea, Republic of); Max Planck Inst. for Iron Research, Düsseldorf (Germany); Delft Univ. of Technology (Netherlands)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); 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)
OSTI Identifier:
1511922
Grant/Contract Number:  
AC05-00OR22725; AC02-06CH11357; NRF-2018M3A7B8060601; 10076474; PD16010; SPP 2006; 15707
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 10; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 42 ENGINEERING; mechanical properties; metals and alloys

Citation Formats

Oh, Hyun Seok, Kim, Sang Jun, Odbadrakh, Khorgolkhuu, Ryu, Wook Ha, Yoon, Kook Noh, Mu, Sai, Körmann, Fritz, Ikeda, Yuji, Tasan, Cemal Cem, Raabe, Dierk, Egami, Takeshi, and Park, Eun Soo. Engineering atomic-level complexity in high-entropy and complex concentrated alloys. United States: N. p., 2019. Web. doi:10.1038/s41467-019-10012-7.
Oh, Hyun Seok, Kim, Sang Jun, Odbadrakh, Khorgolkhuu, Ryu, Wook Ha, Yoon, Kook Noh, Mu, Sai, Körmann, Fritz, Ikeda, Yuji, Tasan, Cemal Cem, Raabe, Dierk, Egami, Takeshi, & Park, Eun Soo. Engineering atomic-level complexity in high-entropy and complex concentrated alloys. United States. doi:10.1038/s41467-019-10012-7.
Oh, Hyun Seok, Kim, Sang Jun, Odbadrakh, Khorgolkhuu, Ryu, Wook Ha, Yoon, Kook Noh, Mu, Sai, Körmann, Fritz, Ikeda, Yuji, Tasan, Cemal Cem, Raabe, Dierk, Egami, Takeshi, and Park, Eun Soo. Tue . "Engineering atomic-level complexity in high-entropy and complex concentrated alloys". United States. doi:10.1038/s41467-019-10012-7. https://www.osti.gov/servlets/purl/1511922.
@article{osti_1511922,
title = {Engineering atomic-level complexity in high-entropy and complex concentrated alloys},
author = {Oh, Hyun Seok and Kim, Sang Jun and Odbadrakh, Khorgolkhuu and Ryu, Wook Ha and Yoon, Kook Noh and Mu, Sai and Körmann, Fritz and Ikeda, Yuji and Tasan, Cemal Cem and Raabe, Dierk and Egami, Takeshi and Park, Eun Soo},
abstractNote = {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.},
doi = {10.1038/s41467-019-10012-7},
journal = {Nature Communications},
number = ,
volume = 10,
place = {United States},
year = {2019},
month = {5}
}

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