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

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 pr...

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Bibliographic Details
Published in:International journal of minerals, metallurgy and materials metallurgy and materials, 2020-10, Vol.27 (10), p.1405-1414
Main Authors: Nong, Zhi-sheng, Wang, Hao-yu, Zhu, Jing-chuan
Format: Article
Language:English
Subjects:
Alloys
Bulk modulus
Ceramics
Characterization and Evaluation of Materials
Chemistry and Materials Science
Composites
Corrosion and Coatings
Crystal lattices
Crystal structure
Elastic properties
Electron energy
Electronic properties
Energy
Energy levels
Enthalpy
Entropy
First principles
Glass
High entropy alloys
High pressure
Investigations
Lattice parameters
Materials Science
Mathematical analysis
Metallic Materials
Natural Materials
Pressure effects
Schrodinger equation
Shear modulus
Solid solutions
Superconductivity
Surfaces and Interfaces
Thin Films
Tribology
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Summary: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 Δ E 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.
ISSN:1674-4799
1869-103X
DOI:10.1007/s12613-020-2095-z