Journals
  Publication Years
  Keywords
Search within results Open Search
Please wait a minute...
For Selected: Toggle Thumbnails
First-Principles Study on Elastic Properties and Electronic Structure of Ag-based Alloys
Jia HU, Zhou YI, Dadong WEN, Yonghe DENG, Yun XIE, Shuangxiang QI, Jianmei QIU, Zhengyi LI, Ping PENG
Chinese Journal of Computational Physics    2023, 40 (3): 369-375.   DOI: 10.19596/j.cnki.1001-246x.8590
Abstract174)   HTML4)    PDF (4712KB)(882)      

Based on the first principles, the physical parameters such as point defect formation enthalpy H, elastic constants C11, C12, C44, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio γ that characterize the strength and toughness of materials in Ag-based alloys doped with alloying elements such as Cu, Zr, W, Cr, Sn, Ni, In, Zn, Ir were calculated in this paper. The difficulty of doping different alloy atoms in Ag matrix and the effects of the valence electron difference ΔV between the alloy atom and the Ag atom on the elastic properties of the Ag-based alloy were analyzed. With the increase of the ΔV, the ability of Ag-based alloys to resist plastic deformation, shear deformation and maintain crystal structure stability during shear deformation can be enhanced. Furthermore, differential charge density of Ag-based alloy projected on the {1 0 0} plane shows the spatial distribution of charge transfer before and after bonding. It is found that the enhanced elastic properties of Ag-base alloy can be attributed to the strong bonding between the alloy atom and Ag atom.

Table and Figures | Reference | Related Articles | Metrics