Effects of Trace Elements on the Properties of Copper from First-principles Calculations

3rd International Symposium on Resource Exploration and Environmental Science

生态环境科学

Zhong, Mingjun^1 ; Peng, Cheng^1 ; Huang, Fuxiang^1 ; Liang, Shuang^1 ; Wu, Baoan^2 ; Tang, Huiyi^2 ; Luo, Weifan^2

School of Materials Science and Engineering, Chongqing University of Technology, Chongqing, China^1

Chongqing Materials Research Institute Co., Ltd., Chongqing, China^2

关键词: Dilute solution;    Electrical conductivity;    First-principles calculation;    First-principles density functional theory;    Formation enthalpy;    Green woods;    Plastic materials;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/300/2/022010/pdf
DOI  :  10.1088/1755-1315/300/2/022010

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

The effects of X elements (Ag, Ni, Si, Zr, Mg, Al and Zn) doping with amount of 0.926 at% on the structural, mechanical and thermodynamic properties, as well as the electrical properties of Cu were calculated systematically using a first-principles density functional theory (DFT). The calculated formation enthalpy and binding energy indicate that all the Cu107X alloys can be formed and are thermodynamic stable. The B/G values of Cu dilute solutions are between 2.1 and 3.1, both are greater than 1.75, the Poisson's ratios ν are between 0.295 and 0.355, which means that all of Cu107X are plastic materials. Cu107Si and Cu107Zn had the larger Vickers hardness, the value of which were 6.18GPa, 5.97GPa, respectively. By means of molecular dynamics and the Kubo-Green-Wood formula, the electrical conductivities of Cu108 and Cu107X were calculated, the results show that all elements doping will reduce the conductivity of Cu, and the conductivity of Cu107Ag in Cu107X alloys is the largest, and its value is 3.56∗107S/m.