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

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