Open AccessEffects of Alloying Elements on Mechanical and Electronic Properties of Cu by First-Principles Calculations
Author(s) -
Cheng Peng,
Lijuan Zeng,
Fanyang Huang,
Mingjun Zhong,
Shuang Liang,
Xiaojie Ran,
Lu Zhou
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/772/1/012064
Subject(s) - ductility (earth science) , materials science , alloy , vickers hardness test , atom (system on chip) , electrical resistivity and conductivity , copper , metallurgy , supercell , thermodynamics , crystallography , condensed matter physics , microstructure , chemistry , creep , thunderstorm , oceanography , physics , geology , computer science , electrical engineering , embedded system , engineering
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 Cu 107 X alloys are negative, indicating they have thermodynamic stable structures. The ductility properties and hardness of Cu and Cu 107 X alloys are also determined based on the calculated elastic constants (c ij’ s). It is found that the ductility properties of Cu 107 X alloys decrease due to the addition of alloying elements, but they still exhibit plasticity. However, the Vickers hardness of Cu 107 X alloy is improved, and the Cu 107 Be has the largest calculated value of 5.62 GPa. In addition, the electrical conductivity of Cu 107 X alloy is reduced, among them, Cu 107 Be and Cu 107 Mn have relatively high electrical conductivity of 2.58 and 2.53*10 7 S/m, respectively.