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Journal Article

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

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Körmann,  Fritz
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

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.


Cite as: https://hdl.handle.net/21.11116/0000-0009-02B9-4
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.