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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.
The thermodynamic stabilities, electronic structures, and mechanical properties of the Pd-based superalloys were 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 TM (Pd 31 (31)). The mixing energies of these Pd-Based superalloys are negative, indicating that all Pd-based superalloys are thermodynamically stable. 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 th (31) Fe has the highest bulk modulus with a value of 299.8 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 (31) are discussed, and threedimensional (3 D) surface contours and the planar projections on (001) and (110) planes are also investigated by the Young modulus.