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  Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy

Ikeda, Y., Tanaka, I., Neugebauer, J., & Körmann, F. (2019). Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials, 3(11): 113603. doi:10.1103/PhysRevMaterials.3.113603.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-8CCD-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-9B22-5
Genre: Journal Article

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 Creators:
Ikeda, Yuji1, 2, Author              
Tanaka, Isao2, 3, 4, 5, Author              
Neugebauer, Jörg1, Author              
Körmann, Fritz6, 7, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501, Japan, ou_persistent22              
3Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University, Kyoto, 606-8501, Japan, ou_persistent22              
4Center for Materials Research by Information Integration, National Institute for Materials Science (NIMS), Tsukuba, 305-0047, Japan, ou_persistent22              
5Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, 456-8587, Japan, ou_persistent22              
6Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
7Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              

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Free keywords: Alloying; Atoms; Calculations; Chromium alloys; Cobalt alloys; Entropy; High-entropy alloys; Iron alloys; Phase stability; Stacking faults; Statistical mechanics; Ternary systems, FCC phase; First principles; First-principles calculation; Local environments; Solid solution hardening; Solution energy; Stacking fault energies; Valence electron concentration, Manganese alloys
 Abstract: Interstitial alloying in CrMnFeCoNi-based high-entropy alloys is known to modify their mechanical properties. Specifically, strength can be increased due to interstitial solid-solution hardening, while simultaneously affecting ductility. In this paper, first-principles calculations are carried out to analyze the impact of interstitial C atoms on CrMnFeCoNi in the fcc and the hcp phases. Our results show that C solution energies are widely spread and sensitively depend on the specific local environments. Using the computed solution-energy distributions together with statistical mechanics concepts, we determine the impact of C on the phase stability. C atoms are found to stabilize the fcc phase as compared to the hcp phase, indicating that the stacking-fault energy of CrMnFeCoNi increases due to C alloying. Using our extensive set of first-principles computed solution energies, correlations between them and local environments around the C atoms are investigated. This analysis reveals, e.g., that the local valence-electron concentration around a C atom is well correlated with its solution energy. © 2019 American Physical Society.

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Language(s): eng - English
 Dates: 2019-11-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.3.113603
 Degree: -

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Project name : Funding from the Deutsche Forschungsgemeinschaft (Grant No. SPP 2006); from the Ministry of Education, Culture, Sports, Science, and Technology, Japan, through the Elements Strategy Initiative for Structural Materials of Kyoto University; and from a Grant-in-Aid for Scientific Research on Innovative Areas, "Nano Informatics" (Grant No. 25106005), from the Japan Society for the Promotion of Science is gratefully acknowledged.
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: 15 Volume / Issue: 3 (11) Sequence Number: 113603 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953