Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): a DFT insight

TL;DR

This study employs density functional theory to investigate the mechanical, electronic, thermal, and optical properties of newly predicted Hf2AB borides (A=Pb, Bi), confirming their stability and metallic nature for potential coating applications.

Contribution

First comprehensive DFT analysis of Hf2AB borides' properties, providing insights into their stability, mechanical behavior, and optical characteristics.

Findings

Hf2AB borides are mechanically stable and brittle.

They exhibit metallic electronic behavior.

Thermal and optical properties suggest potential for coating applications.

Abstract

We have used density functional theory to study the recently predicted MAX phase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal, and optical properties have been investigated for the first time. A good agreement of the obtained lattice constants with the reported values confirmed the well accuracy of the present calculations. The stiffness constants (Cij) attest to the mechanical stability of all title compounds. The mechanical behaviors have been scrutinized discreetly by considering the bulk modulus, shear modulus, Youngs modulus, as well as hardness parameters. The brittle nature of Hf2AB (A = Pb, Bi) borides has also been confirmed. The electronic band structure and density of states (DOS) revealed the metallic behavior of the titled materials. The anisotropy in electrical conductivity has been disclosed by considering the energy dispersion along different directions. The variation of Vickers hardness is explained in terms of the total DOS of Hf2AB (A = Pb, Bi). The anisotropic nature of the mechanical properties of the phases has also been studied. The technologically important parameters (Debye temperature, minimum thermal conductivity, and Gr\"uneisen parameter) have also been used to evaluate the thermal behaviors of the titled materials. The possibility of Hf2AB (A = Pb, Bi) for use as coating materials has been assessed by studying the reflectivity.