Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

Abstract:

The first-principles calculations were performed to research effects of elements X (Au, Be, Pd, Y, Ca, Cu, In and Zn) on mechanical and electronic properties of Ag with the density function theory (DFT). A supercell consisting of 107 atoms of Ag and one solute atom X was used. It was found that the bulk modulus of Ag dilute solutions were affected by the bulk modulus of pure alloying elements as well as their volume. The shear modulus G trend to decrease with increase of volume of Ag caused by alloying addition, but Ag-X covalent bond had positive correlation with shear modulus G. All of Ag₁₀₇X alloys were ductility since theirs B/G ratio, Poisson's ratios ν were larger than 1.75 and 0.33, respectively. Comparing to other calculated Ag₁₀₇X alloys, Ag₁₀₇Be and Ag₁₀₇Cu had the larger Vickers hardness, the value of which were 3.96GPa, 3.86GPa, respectively. There were not only metallic bonds (Ag-Ag) but also covalent bonds (Ag-X) in Ag₁₀₇X alloys. The strong covalent bonds between Y, Zn, Ca and Ag were mainly caused by orbital hybridization between Y-5p orbital, Zn-3d orbital, Ca-3d orbitals and Ag-4d, 5s and 5p orbitals.

• Periodical: Key Engineering Materials (Volume 775)
• Pages: 506-513
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.775.506
• Online since: August 2018
• Authors: Hai Guang Ruan, Fu Xiang Huang*, Ming Jun Zhong, Bao An Wu, Hui Yi Tang, Wei Fan Luo
• Keywords: Electronic Properties, First-Principles Calculations, Mechanical Properties, Silver Alloy

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