First-Principles Study of Substitution of Au for Ni in Ni3Sn4

Abstract

First-principles calculations were performed to investigate the effects of substitution of Au for Ni on the structural, elastic, thermodynamic and electronic properties of Ni3Sn4. The calculated lattice constants for the pure phase are consistent with the reported values. Substitution of Au for Ni results in a stable␣thermodynamic structure. The bulk modulus, shear modulus, Young’s modulus, hardness and thermal conductivity are decreased and the relative brittleness is improved after substitution. A three-dimensional graphic representation of the anisotropy of Young’s modulus indicates that substitution of Au for Ni increases the anisotropy. All of the compound compositions examined are metallic and nonmagnetic. The electronic density of states manifests a conjoined peak between − 6 eV and − 4 eV hybridized by Au-d electrons and Sn-p electrons when the fraction of Au atom is above 14.29 at.% in Ni3Sn4.