Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd-based superalloys

摘要

The thermodynamic stabilities, electronic structures, and mechanical properties of the Pd-based superalloys are studied by first principles calculations. In this work, we discuss the effect of Pd-based superalloys made from Al, Si, Sc, Ti,V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Tc, Hf, Ta, W, Re, Os, Ir and Pt, and we also calculate a face centered cubic(fcc)structure 2 × 2 × 2 superalloy including 31 Pd atoms and one alloying element T M(Pd_(31)TM). The mixing energies of these Pd-Based superalloys are negative, indicating that all Pd-based superalloys are thermodynamically stable. The Pd_(31)Mn has the lowest mixing energy with a value of-0.97 eV/atom. The electronic structures of the Pd-based superalloys are also studied, the densities of states, elastic constants and moduli of the mechanical properties of the Pd-based superalloys are determined by the stress-strain method and Voigt–Reuss–Hill approximation. It is found that Pd_(31)TM is mechanically stable, and Pd_(31)Tc has the largest C_(11), with a value 279.7 GPa. The Pd_(31)Cr has the highest bulk modulus with a value of299.8 GPa. The Pd_(31)Fe has the largest shear modulus and Young's modulus with the values of 73.8 GPa and 195.2 GPa,respectively. By using the anisotropic index, the anisotropic mechanical properties of the Pd_(31)T M are discussed, and threedimensional(3 D) surface contours and the planar projections on(001) and(110) planes are also investigated by the Young modulus.