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  B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys

Körmann, F., Kostiuchenko, T., Shapeev, A., & Neugebauer, J. (2021). B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials, 5(5): 053803. doi:10.1103/PhysRevMaterials.5.053803.

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B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys - PhysRevMaterials.5.pdf (Publisher version), 2MB
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B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys - PhysRevMaterials.5.pdf
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2021
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 Creators:
Körmann, Fritz1, 2, Author           
Kostiuchenko, Tatiana3, Author           
Shapeev, Alexander3, Author           
Neugebauer, Jörg4, Author           
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
3Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow, 143026, Russian Federation, ou_persistent22              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Aluminum alloys; Calculations; Entropy; High-entropy alloys; Monte Carlo methods; Niobium alloys; Phase stability; Titanium alloys, Body-centered cubic; Configurational entropy; Elevated temperature; First-principles calculation; Interatomic potential; Site disorder; Site preferences; Sub-lattices, Vanadium alloys
 Abstract: The phase stability of a bcc AlNbTiV high-entropy alloy at elevated temperatures is studied using a combination of machine-learning interatomic potentials, first-principles calculations, and Monte Carlo simulations. The simulations reveal a B2 ordering below about 1700 K, mainly caused by a strong site preference of Al and Ti. A much weaker site preference for V and Nb is observed, strongly affecting the alloys total configurational entropy. The underlying mechanisms of the B2 phase stability as opposed to the random solid solution are discussed in terms of a high persisting configurational entropy of the B2 phase due to strong sublattice site disorder. © 2021 authors.

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Language(s): eng - English
 Dates: 2021-05-24
 Publication Status: Published in print
 Pages: -
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.5.053803
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Project name : DFG SPP 2006 and Collaborative German Research Foundation DFG and Russian Foundation for Basic Research RFBR grant (No. DFG KO 5080/3-1 and RFBR Grant No. 20-53-12012) NWO/STW (VIDI Grant No. 15707)
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mater.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: 6 Volume / Issue: 5 (5) Sequence Number: 053803 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953