A molecular dynamics study of the effect of initial pressure on the mechanical resilience of aluminum polycrystalline

Abstract

Polycrystalline materials are essential in engineering due to their ability to withstand various forces, heat, and environmental conditions. The arrangement of atoms within these crystals significantly affects their mechanical properties. This study used molecular dynamics simulations to explore how initial pressure affects the mechanical resilience of aluminum polycrystals. Aluminum composite materials, known for their strength, flexibility, and environmental sustainability, are the focus of this investigation. We particularly investigated stress- strain reactions at 1, 2, and 3 bar initial pressures. Reduced free volume causes atomic migration to be hampered as pressure increases, therefore affecting mean square displacement and diffusion coefficient. The results show that ultimate strength and Young's modulus of the polycrystalline samples were 30 and 6.64 GPa at 1 bar pressure. Moreover, the results demonstrated a notable decrease in mechanical performance by increasing pressure; the ultimate strength and Young's modulus of the polycrystalline samples diminished to 5.66 GPa and 22.43 GPa, respectively, at 3 bar. Furthermore, the heat flux increased by rising initial pressure in the Al- polycrystalline sample due to the compression of material that reduced atomic distances. This improved atomic arrangement facilitated more efficient heat transfer. These insights are essential for engineering applications, as they establish a foundation for the production of aluminum components that maintain structural integrity in the face of extreme conditions.