Recently predicted ternary boride Hf3PB4: Insights into the physical properties of this hardest possible boride MAX phase

Abstract

In this work, we have explored via first principles study of mechanical properties including Vickers hardness and mechanical anisotropy, electronic charge density distribution, Fermi surface, thermodynamic and optical properties of the recently predicted thermodynamically stable MAX phase boride Hf3PB4 for the first time. The calculated lattice constants of the optimized cell are consistent with those found by the predicted data available. Mechanical properties such as C44, B, G, Y, Hmacro and Hmicro of Hf3PB4 boride are compared with those of existing MAX phases. None of the MAX compounds synthesized so far has higher Hmacro and/or Hmicro than that of the predicted Hf3PB4 nanolaminate. Calculations of stiffness constants (Cij) indicate that Hf3PB4 is mechanically stable. The extraordinarily high values of elastic moduli and hardness parameters are explained with the use of density of states (DOS) and charge density mapping (CDM). The high stiffness of Hf3PB4 arises because of the additional B atoms which results in the strong B B covalent bonds in the crystal. The band structure and DOS calculations are used to confirm the metallic properties with dominant contribution from the Hf-5d states to the electronic states around the Fermi level. The technologically important thermal parameters such Debye temperature, minimum thermal conductivity, Gruneisen parameter and melting temperature of Hf3PB4 are calculated. It has been found that the estimated melting temperature of Hf3PB4 is also the highest among all the MAX phase nanolaminates. The important optical constants are calculated and analyzed in detail and their relevance to possible applications in the optoelectronic sectors is discussed. Our study reveals that Hf3PB4 has the potential to be the hardest known MAX phase based on the values of C44, Hmacro and Hmicro.