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  Frontiers in atomistic simulations of high entropy alloys

Ferrari, A., Dutta, B., Gubaev, K., Ikeda, Y., Srinivasan, P., Grabowski, B., et al. (2020). Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics, 128(15): 0025310. doi:10.1063/5.0025310.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-634D-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-639A-C
Genre: Journal Article

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Frontiers in atomistic simulations of high entropy alloys.pdf (Supplementary material), 3MB
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Frontiers in atomistic simulations of high entropy alloys.pdf
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 Creators:
Ferrari, Alberto1, Author              
Dutta, Biswanath2, Author              
Gubaev, Konstantin3, Author              
Ikeda, Yuji4, Author              
Srinivasan, Prashanth5, Author              
Grabowski, Blazej6, Author              
Körmann, Fritz7, 8, Author              
Affiliations:
1Materials Science and Engineering, Delft University of Technology, Delft, 2628CD, The Netherlands, ou_persistent22              
2Materials Science and Engineering, Delft University of Technology, Mekeleweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
3Materials Science and Engineering, Delft University of Technology, 2628CD Delft, The Netherlands, ou_persistent22              
4Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, ou_persistent22              
5Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, Delft, 2628 CD, The Netherlands, ou_persistent22              
6Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, 70569, Germany, ou_persistent22              
7Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
8Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              

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Free keywords: Entropy, Atomistic simulations; Creative solutions; Macroscopic properties; Multicomponent materials; Possible futures; Short range ordering; Technological applications, High-entropy alloys
 Abstract: The field of atomistic simulations of multicomponent materials and high entropy alloys is progressing rapidly, with challenging problems stimulating new creative solutions. In this Perspective, we present three topics that emerged very recently and that we anticipate will determine the future direction of research of high entropy alloys: the usage of machine-learning potentials for very accurate thermodynamics, the exploration of short-range order and its impact on macroscopic properties, and the more extensive exploitation of interstitial alloying and high entropy alloy surfaces for new technological applications. For each of these topics, we briefly summarize the key achievements, point out the aspects that still need to be addressed, and discuss possible future improvements and promising directions. © 2020 Author(s).

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Language(s): eng - English
 Dates: 2020-10-202020
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0025310
 Degree: -

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Project name : A.F., B.D., K.G., P.S., and F.K. acknowledge funding fromNederlandse Organisatie voor Wetenschappelijk Onderzoek(NWO) / Stichting voor de Technische Wetenschappen (STW),VIDI Grant No. 15707. Y.I. and B.G. acknowledge funding fromDeutsche Forschungsgemeinschaft (DFG), Research Project No.GR 3716/5-1, and European Research Council (ERC) under theEU’s Horizon 2020 research and innovation programme, GrantAgreement No. 639211.
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Title: Journal of Applied Physics
  Abbreviation : J. Appl. Phys.
Source Genre: Journal
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Publ. Info: New York, NY : AIP Publishing
Pages: - Volume / Issue: 128 (15) Sequence Number: 0025310 Start / End Page: - Identifier: ISSN: 0021-8979
CoNE: https://pure.mpg.de/cone/journals/resource/991042723401880