A Density Functional Investigation of the Structural, Elastic and Thermodynamic Properties of the Au–Sn Intermetallics

Abstract

The structural, elastic and thermodynamic properties of AuSn, AuSn2, AuSn4 and Au5Sn are investigated by first-principles calculations. Through calculation, the four intermetallic compounds are all thermodynamically stable and AuSn has the largest negative formation energy. They are all ductile, anisotropic and have low stiffness. In addition, Au5Sn is different from the others, since it is elastically unstable and possesses the highest anisotropy and hardness, mainly due to the strong Au–Au covalent bonds. Based on the quasi-harmonic Debye model, the thermodynamic properties of AuSn, such as the volume, thermal expansion coefficient, bulk modulus, Debye temperature and heat capacity with temperature variation in the range of 0–20 GPa, are obtained. The results indicate the increments of both the volume and thermal expansion coefficient with temperature become slow when the pressure is more than 10 GPa, and the bulk modulus and Debye temperature are almost constant below 100 K and then become linear decreasing as temperature increases. It is found that the influence of temperature on heat capacity is much more obvious than that of pressure.