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  Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

Ikeda, Y., Grabowski, B., & Körmann, F. (2019). Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization, 147, 464-511. doi:10.1016/j.matchar.2018.06.019.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-63D5-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-63DA-4
Genre: Journal Article

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1-s2.0-S1044580318306636-main.pdf (Supplementary material), 9MB
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 Creators:
Ikeda, Yuji1, 2, Author              
Grabowski, Blazej3, Author              
Körmann, Fritz3, 4, 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              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              

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Free keywords: Calculations; Density (specific gravity); Density functional theory; Entropy; Mechanical properties; Phase stability, Ab initio calculations; Chemical short range orderings; Complex alloys; Experimental approaches; First principles; High entropy alloys; Stacking fault energies; Thermodynamic framework, Materials properties
 Abstract: Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs) and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The endless possibilities to explore new alloys and the hope for better combinations of materials properties have stimulated a remarkable number of research works in the last years. Most of these works have been based on experimental approaches, but ab initio calculations have emerged as a powerful approach that complements experiment and serves as a predictive tool for the identification and characterization of promising alloys. The theoretical ab initio modeling of phase stabilities and mechanical properties of multi-principal element alloys by means of density functional theory (DFT) is reviewed. A general thermodynamic framework is laid down that provides a bridge between the quantities accessible with DFT and the targeted thermodynamic and mechanical properties. It is shown how chemical disorder and various finite-temperature excitations can be modeled with DFT. Different concepts to study crystal and alloy phase stabilities, the impact of lattice distortions (a core effect of HEAs), magnetic transitions, and chemical short-range order are discussed along with specific examples. Strategies to study elastic properties, stacking fault energies, and their dependence on, e.g., temperature or alloy composition are illustrated. Finally, we provide an extensive compilation of multi-principal element alloys and various material properties studied with DFT so far (a set of over 500 alloy-property combinations). © 2018 The Authors

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Language(s): eng - English
 Dates: 2019-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.matchar.2018.06.019
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Title: Materials Characterization
  Abbreviation : Mater. Charact.
Source Genre: Journal
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Publ. Info: New York, NY : Elsevier
Pages: 47 Volume / Issue: 147 Sequence Number: - Start / End Page: 464 - 511 Identifier: ISSN: 1044-5803
CoNE: https://pure.mpg.de/cone/journals/resource/954928499483