The structural, elastic, thermodynamic, and electronic properties of (Cu6-xAux)Sn5 (x = 0, 0.5, 1, 1.5, 2) intermetallic compounds

Abstract

In this paper, the effects of substitution of Au for Cu on the structural, mechanical, thermodynamic, and electronic properties of Cu 6 Sn 5 intermetallic compound (IMC) are studied based on first-principles calculations. The results manifest that doping Au in Cu 6 Sn 5 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 Cu 6 Sn 5 IMC increase. However, doping Au weakens the shear modulus, Young's modulus, hardness, and Debye temperature of Cu 6 Sn 5 IMC. The electronic density of states displays that the Au-doped Cu 6 Sn 5 IMC has higher thermodynamic stability than the pure phase.

The Mechanical Properties and Elastic Anisotropy of η′-Cu6Sn5 and Cu3Sn Intermetallic Compounds

“…It is noted that first-principles methods have in recent years been applied for investigating the mechanical properties of materials, including predicting the properties of metallic systems subjected to doping [18][19][20][21][22]; this has, to an extent, compensated for the shortcomings of experimental methods. In addition, Cu 6 Sn 5 can exist in a variety of crystal structures, i.e., η, η , η 6 , η 8 , η 4+1 , and η", and the η 8 and η 4+1 superstructures are approximant structures of the incommensurate η" phase [23].…”