First-Principles Study of Structural, Elastic, and Thermodynamic Properties of PdSn4 with Ni Addition

The structural, mechanical, thermodynamic, and electronic properties of PdSn4 with Ni addition are investigated by first-principles calculations. Substitution of Ni for Pd in PdSn4 causes a decrease of the lattice constants as well as cell volume due to the smaller atomic radius of Ni compared with Pd. The studied structures are thermodynamically stable, but the stability decreases with increasing Ni concentration. The bulk modulus increases while the shear modulus, Young’s modulus, hardness, Debye temperature, and minimum heat transfer ability decrease on Ni substitution. PdSn4 is elastic–brittle. Substitution leads to a ductile structure, and the ductility increases with the Ni fraction except for Pd2Ni2Sn16. The anisotropic character is estimated both based on the formula and graphically, revealing an increasing anisotropic tendency after substitution. Based on their total density of states, all the compounds are metallic. Substitution decreases the hybridization of Pd-d and Sn-p states in the lower energy range but increases the hybridization of Ni-d and Sn-p electrons near the Fermi level.