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Open AccessArticle

First-Principles Design of Refractory High Entropy Alloy VMoNbTaW

School of Materials Science and Engineering, University of Science and Technology of China, Hefei 110016, China
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Author to whom correspondence should be addressed.
Entropy 2018, 20(12), 965;
Received: 28 November 2018 / Revised: 9 December 2018 / Accepted: 11 December 2018 / Published: 13 December 2018
(This article belongs to the Special Issue New Advances in High-Entropy Alloys)
The elastic properties of seventy different compositions were calculated to optimize the composition of a V–Mo–Nb–Ta–W system. A new model called maximum entropy approach (MaxEnt) was adopted. The influence of each element was discussed. Molybdenum (Mo) and tungsten (W) are key elements for the maintenance of elastic properties. The V–Mo–Nb–Ta–W system has relatively high values of C44, bulk modulus (B), shear modulus (G), and Young’s modulus (E), with high concentrations of Mo + W. Element W is brittle and has high density. Thus, low-density Mo can substitute part of W. Vanadium (V) has low density and plays an important role in decreasing the brittleness of the V–Mo–Nb–Ta–W system. Niobium (Nb) and tantalum (Ta) have relatively small influence on elastic properties. Furthermore, the calculated results can be used as a general guidance for the selection of a V–Mo–Nb–Ta–W system. View Full-Text
Keywords: high-entropy alloys; first-principles calculation; maximum entropy; elastic property high-entropy alloys; first-principles calculation; maximum entropy; elastic property
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Zheng, S.; Wang, S. First-Principles Design of Refractory High Entropy Alloy VMoNbTaW. Entropy 2018, 20, 965.

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