Ternary boride Hf3PB4: Insights into the physical properties of the hardest possible boride MAX phase

We have carried out a first-principles investigation of mechanical, electronic, 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 volume are consistent with those found earlier. Mechanical properties characterized by parameters such as C44, B (bulk modulus), G (shear modulus), Y (Young’s modulus), Hmacro (macro-hardness) and Hmicro (micro-hardness) of Hf3PB4 boride are compared with those of existing 211, 312 and 413 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…