Abstract
In this paper, the effects of substitution of Au for Cu on the structural, mechanical, thermodynamic, and electronic properties of Cu6Sn5 intermetallic compound (IMC) are studied based on first-principles calculations. The results manifest that doping Au in Cu6Sn5 IMC can form a thermodynamically more stable structure than the pure phase. It is also found that, with the increasing in Au concentration, the volume, anisotropic property, and ductility of Cu6Sn5 IMC increase. However, doping Au weakens the shear modulus, Young’s modulus, hardness, and Debye temperature of Cu6Sn5 IMC. The electronic density of states displays that the Au-doped Cu6Sn5 IMC has higher thermodynamic stability than the pure phase.
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