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 of mechanical properties, elastic anisotropy, optical properties, dynamical stability and thermal properties are considered for the first time. The estimated values of stiffness constants and elastic moduli are found in good agreement with available results. The Vickers hardness is also calculated using Mulliken population analysis. The electronic density of states and charge density mapping are used to explain the variation of stiffness constants, elastic moduli and hardness parameters among the studied ternary borides. The Nb2SB compound is found to show the best combination of mechanical properties. Mixture of covalent and ionic bonding within these borides is explained using Mulliken population analysis. The direction depen-dent values of Young's modulus, compressibility, shear modulus and Poisson's ratio are visualized by 2D and 3D representations and different anisotropic factors are calculated. The important optical constants are calculated and analyzed. The metallic nature of the studied borides is confirmed from the density of states (DOS) and optical properties. The reflectivity spectra reveal the potential use of Zr2SB as coating materials to diminish solar heating. The studied borides are dynamically stable as confirmed from the phonon dispersion curves. The characteristic thermodynamic properties have also been calculated and analyzed. The physical properties of corresponding 211 MAX phase carbides are also calculated for com-parison with those of the titled ternary borides. (C) 2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

This article presents a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf, and Nb) using first principles technique. Mechanical properties, optical properties, and thermal properties were investigated, with Nb2SB compound exhibiting the best combination of mechanical properties. The covalent and ionic bonding within these borides were explained, along with the anisotropic factors and optical constants.