Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Herein, the structural, mechanical, and electronic properties of Pd doped with Ti under different pressures are studied, using first‐principles calculations. The formation enthalpy is negative, demonstrating that the structure of the Pd–Ti alloy is thermodynamically stable. The corresponding mechanical stability conditions prove that the Pd–Ti alloy is mechanically stable. Moreover, the shear modulus, bulk modulus, ratios of bulk modulus to shear modulus, hardness, and Poisson's ratio are calculated. The results indicate that the hardness, ductility, and plasticity of the Pd–Ti alloy improve. In addition, the density of states, bond population, and Debye temperature as functions of pressure are investigated, revealing that the Pd–Ti alloy is metallic and the pressure does not make a huge change to the structure of the Pd–Ti alloy and makes the thermal conductivity and interatomic bonding of the Pd–Ti alloy improved. Theoretical basis is also provided for further research on Pd‐based alloys which probably have good prospects for superalloys.