Effect of Atomic Porosity on the Mechanical Properties of Aluminium Polycrystalline Using Molecular Dynamics Simulation

Abstract

Materials with polycrystals are employed to produce parts that can withstand a range of forces, extreme temperatures, and harsh conditions. The behavior of crystal groups can vary depending on the arrangement of their atoms. Understanding the movement of molecules is crucial in comprehending the behavior of polycrystals. The resistance and durability of the crystals may be influenced by adjusting their configuration. By combining these elements, their longevity can be extended. The strength, flexibility, and environmentally friendly nature of aluminium composite materials make them popular. Knowing how the porosity in the aluminium can influence its durability is essential. Engineers are applying this research to develop strong aluminium in harsh conditions. Investigating the influence of porosity in materials can lead to the production of more robust aluminium parts. In the present study, the effect of atomic porosity on the mechanical properties of aluminium polycrystals is examined using molecular dynamics (MD) simulation. The results show that at a porosity ratio of 20 %, the ultimate strength and Young's modulus of material increase from 6.563 to 27.175 GPa to 6.749 and 29.720 GPa, respectively, due to the optimization of atomic arrangement and fluctuations within the porous sample. However, as the porosity ratio increased to 60 %, the ultimate strength and Young's modulus decrease to 5.064 and 19.649 GPa, respectively, due to the increased porosity and reduced load-bearing atoms. Understanding the influence of porosity on the mechanical properties of aluminium polycrystals is crucial for improving the durability and longevity of aluminum-based components. © 2025 The Author(s)