Effects of Alloying Elements on Mechanical and Electronic Properties of Cu by First-Principles Calculations

Abstract

The effects of alloying elements (Mn, Cr, Sn, P, Be and Ti) on the mechanical and electronic properties of Cu have been investigated performing first-principles calculations. A supercell consisting of 107 Cu atoms and one solute atom is used. The calculated results show that the binding energy values of Cu107X alloys are negative, indicating they have thermodynamic stable structures. The ductility properties and hardness of Cu and Cu107X alloys are also determined based on the calculated elastic constants (cij’s). It is found that the ductility properties of Cu107X alloys decrease due to the addition of alloying elements, but they still exhibit plasticity. However, the Vickers hardness of Cu107X alloy is improved, and the Cu107Be has the largest calculated value of 5.62 GPa. In addition, the electrical conductivity of Cu107X alloy is reduced, among them, Cu107Be and Cu107Mn have relatively high electrical conductivity of 2.58 and 2.53*107 S/m, respectively.