Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation mechanical hardness, elastic anisotropy, optical properties, dynamical stability thermal properties are considered for time. The estimated values stiffness constants moduli found in good agreement with available results. micro macro hardness (Hmicro Hmacro) parameters calculated. Vickers is also calculated using Mulliken population analysis. electronic density states charge mapping used to explain variation constants, among studied ternary borides. Nb2SB compound show best combination properties. Mixture covalent ionic bonding within these explained direction dependent Youngs modulus, compressibility, shear modulus Poissons ratio visualized by 2D 3D representations different anisotropic factors important analyzed. metallic nature confirmed from DOS reflectivity spectra reveal potential use Zr2SB as coating materials diminish solar heating. dynamically stable phonon dispersion curves. characteristic thermodynamic have physical corresponding 211 carbides comparison those titled