SAIP2026

Investigating The Mechanical and Electronic Properties of Silver, Gold and Aluminium: First-Principle Study

8 Jul 2026, 16:20

1h 20m

Great Hall ( University of the Western Cape)

Poster Presentation Track G - Theoretical and Computational Physics Poster Session 2

Speaker

Melokuhle Hadebe

Description

Abstract
The mechanical and electronic properties of Gold (Au), silver (Ag) and aluminium (Al) are systematically investigated using first principle calculations that on density functional theory (DFT). Geometry optimization confirms that all three metals crystallize in face-cantered cubic (FCC) structure and their lattice parameters show agreement with experimental data. The calculated elastic constants (C_11,C_12,C_44) satisfy the mechanical stability for cubic systems that confirms the structural stability of Ag, Au, and Al. The elastic properties including bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio, are evaluated using the Hill approximation. A comparison of mechanical properties shows that Al exhibits the highest stiffness while Au and Ag indicate greater ductility, as supported by Pugh’s ratio(B/G) and Poisson’s ratio values. The Pugh’s ratio (B/G) confirms the ductility of all three metals. Among the three metals, Au shows the most ductile behavior whereas Al is comparatively less ductile. Electronic structure and density of state (DOS) analysis show the metallic nature of these materials with the absence of band gap at Fermi level with silver showing the highest electrical conductivity followed by gold and aluminum. This study is a comparative investigation that provides an understanding of the influence between mechanical strength and electronic structure in metals, demonstrating the power of first-principle methods in predicting material properties.