Xiao Ma, Fang Cheng, Weiqing Huang, Lian He, Zixin Ye, Shimeng Yu, Ling Hu, Dingkun Yu, Hangyan Shen
In the quest to enhance the mechanical properties of CuP alloys, particularly focusing on the Cu3 P phase, this study introduces a comprehensive investigation into the effects of various alloying elements on the alloy's performance. In this paper, the first principle of density universal function theory and the projection-enhanced wave method under VASP 5.4.4 software are used to recalculate the lattice constants, evaluate the lattice stability, and explore the mechanical properties of selected doped elements such as In, Si, V, Al, Bi, Nb, Sc, Ta, Ti, Y and Zr, including shear, stiffness, compression, and plasticity...
April 5, 2024: Materials