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  Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys

Ikeda, Y., Gubaev, K., Neugebauer, J., Grabowski, B., & Körmann, F. (2021). Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials, 7(1): 34. doi:10.1038/s41524-021-00502-y.

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Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys.pdf (Publisher version), 3MB
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Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys.pdf
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 Creators:
Ikeda, Yuji1, 2, Author              
Gubaev, Konstantin3, Author              
Neugebauer, Jörg1, Author              
Grabowski, Blazej4, Author              
Körmann, Fritz5, 6, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, 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, Stuttgart, 70569, Germany, ou_persistent22              
5Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
6Department 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; Crystal symmetry; Ductility; Stability; Superconducting materials, Ab initio calculations; Chemical compositions; Local lattice distortion; Strength and ductilities; Structural phase transformations; Structural stabilities; Structural transformation; Transformation induced plasticity, Refractory alloys
 Abstract: Recent experiments show that the chemical composition of body-centered cubic (bcc) refractory high entropy alloys (HEAs) can be tuned to enable transformation-induced plasticity (TRIP), which significantly improves the ductility of these alloys. This calls for an accurate and efficient method to map the structural stability as a function of composition. A key challenge for atomistic simulations is to separate the structural transformation between the bcc and the ω phases from the intrinsic local lattice distortions in such chemically disordered alloys. To solve this issue, we develop a method that utilizes a symmetry analysis to detect differences in the crystal structures. Utilizing this method in combination with ab initio calculations, we demonstrate that local lattice distortions largely affect the phase stability of Ti–Zr–Hf–Ta and Ti–Zr–Nb–Hf–Ta HEAs. If relaxation effects are properly taken into account, the predicted compositions near the bcc–hcp energetic equilibrium are close to the experimental compositions, for which good strength and ductility due to the TRIP effect are observed. © 2021, The Author(s).

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Language(s): eng - English
 Dates: 2021-12
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1038/s41524-021-00502-y
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Project name : We thank Andrei V. Ruban for providing the code to generate SQSs and Liam Huber and Dominique Korbmacher for fruitful discussions. Funding from the Deutsche For-schungsgemeinschaft (SPP 2006 and project 405621160), from the European Research Council (ERC) under the EU’s Horizon 2020 Research and Innovation Program (Grant No. 639211), and from NWO/STW (VIDI grant 15707) are gratefully acknowledged.
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Title: npj Computational Materials
  Abbreviation : npj Comput. Mater.
Source Genre: Journal
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Publ. Info: London : Springer Nature
Pages: - Volume / Issue: 7 (1) Sequence Number: 34 Start / End Page: - Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960