First-principles calculations of structural, elastic and electronic properties of (TaNb)<sub>0.67</sub>(HfZrTi)<sub>0.33</sub> high-entropy alloy under high pressure

Zhi-sheng Nong; Hao-yu Wang; Jing-chuan Zhu

doi:10.1007/s12613-020-2095-z

Volume 27 Issue 10

Oct. 2020

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Article Navigation > International Journal of Minerals, Metallurgy and Materials > 2020 > 27(10): 1405-1414

Zhi-sheng Nong, Hao-yu Wang, and Jing-chuan Zhu, First-principles calculations of structural, elastic and electronic properties of (TaNb)_0.67(HfZrTi)_0.33 high-entropy alloy under high pressure, Int. J. Miner. Metall. Mater., 27(2020), No. 10, pp. 1405-1414. https://doi.org/10.1007/s12613-020-2095-z

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Zhi-sheng Nong, Hao-yu Wang, and Jing-chuan Zhu, First-principles calculations of structural, elastic and electronic properties of (TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure, Int. J. Miner. Metall. Mater., 27(2020), No. 10, pp. 1405-1414. https://doi.org/10.1007/s12613-020-2095-z

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Research Article

First-principles calculations of structural, elastic and electronic properties of (TaNb)_0.67(HfZrTi)_0.33 high-entropy alloy under high pressure

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Corresponding author:
Zhi-sheng Nong E-mail: nzsfir@163.com
Received: 3 January 2020; Revised: 23 April 2020; Accepted: 11 May 2020; Available online: 13 May 2020

Abstract

Abstract

To clarify the effect of pressure on a (TaNb)_0.67(HfZrTi)_0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure, we used first-principles calculations to theoretically investigate the structural, elastic, and electronic properties of this alloy at different pressures. The results show that the calculated equilibrium lattice parameters are consistent with the experimental results, and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy difference ΔE and elastic constants increase with increasing pressure. The (TaNb)_0.67(HfZrTi)_0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa. At high pressure, the bulk modulus B shows larger values than the shear modulus G, and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa. Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure, which results in a decrease in the total density of states and a wider electron energy level. This factor is favorable for zero resistance.
- first-principles calculations;
- elastic property;
- electronic structure;
- density of states;
- high-entropy alloys;
- high pressure

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