First-principles Calculations of Electronic Structure and Mechanical Properties of (Hf0.25Zr0.25Ta0.25Nb0.25)C

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  • School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China

Received date: 2021-06-17

  Online published: 2021-09-10

Abstract

The structure and performance relationship has attracted a great many of attentions. The electronic structure and mechanical properties of the quaternary high-entropy carbide ceramic (Hf0.25Zr0.25Ta0.25Nb0.25)C and binary metal carbide systems AC(A = Hf, Zr, Ta and Nb) are studied by density functional theory calculations. By analyzing the thermodynamic properties of high-entropy compounds, it is known that (Hf0.25Zr0.25Ta0.25Nb0.25)C can form a single-phase solid solution. It can be obtained from the mechanical performance parameters that the calculated parameters roughly obey the rule of mixture, the Vickers hardness of (Hf0.25Zr0.25Ta0.25Nb0.25)C is greater than the average value of the four binary carbides that compose it; the Poisson's ratio ν and G/B value of (Hf0.25Zr0.25Ta0.25Nb0.25)C show that it is a brittle material, similar to constituent binary carbides. By analyzing their electronic structure, it was found that they are all conductors. The quaternary high-entropy carbides (Hf0.25Zr0.25Ta0.25Nb0.25)C shows an increase in conductivity, its existence covalent bonds are mainly composed of the orbital hybridization formation of C-p and A-d (A = Hf, Zr, Ta and Nb), due to the heterogeneity of coexisting chemical bonds in carbides, the mechanical properties of the material is further improved.

Cite this article

LAN Panpan, LIU Bin . First-principles Calculations of Electronic Structure and Mechanical Properties of (Hf0.25Zr0.25Ta0.25Nb0.25)C[J]. Journal of Shanghai University, 2025 , 31(1) : 80 -93 . DOI: 10.12066/j.issn.1007-2861.2328

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