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Coatings 2015, 5(3), 366-377; doi:10.3390/coatings5030366

Ab Initio Predicted Alloying Effects on the Elastic Properties of AlxHf1−xNbTaTiZr High Entropy Alloys

1
Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
2
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden
*
Author to whom correspondence should be addressed.
Academic Editor: T.M. Yue
Received: 20 June 2015 / Revised: 21 July 2015 / Accepted: 23 July 2015 / Published: 29 July 2015
(This article belongs to the Special Issue High Entropy Alloy Coatings)
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Abstract

Using ab initio alloy theory, we investigate the equilibrium bulk properties and elastic mechanics of the single bcc solid-solution AlxHf1−xNbTaTiZr (x = 0–0.7, 1.0) high entropy alloys. Ab initio predicted equilibrium volume is consistent with the available experiment. We make a detailed investigation of the alloying effect of Al and Hf on the equilibrium volume, elastic constants and polycrystalline elastic moduli. Results imply that the partial replacement Hf with Al increases the stability of the bcc phase and decreases the ductility of the AlxHf1−xNbTaTiZr HEAs. The inner ductility of Al0.4Hf0.6NbTaTiZr is predicted by the calculations of ideal tensile strength. View Full-Text
Keywords: high-entropy alloys; ab initio; alloying effect; equilibrium bulk properties; elastic anisotropy; ideal tensile strength high-entropy alloys; ab initio; alloying effect; equilibrium bulk properties; elastic anisotropy; ideal tensile strength
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Li, S.; Ni, X.; Tian, F. Ab Initio Predicted Alloying Effects on the Elastic Properties of AlxHf1−xNbTaTiZr High Entropy Alloys. Coatings 2015, 5, 366-377.

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