Effect of temperature on the mechanical properties of aluminum polycrystal using molecular dynamics simulation

The initial temperature has a considerable effect on aluminum polycrystals' physical stability and mechanical performance, with the possibility to optimize their mechanical properties for practical applications. Thus, using a molecular dynamics technique, the effect of temperature on the mechanical properties of aluminum polycrystals is studied. Stress-strain curves, ultimate strength, and Young's modulus were all measured at temperatures of 300, 350, 400, and 450 K. The findings from MD simulations show that the initial temperature significantly affects the physical stability and mechanical performance of designed aluminum polycrystals. The aluminum polycrystal experiences a numerical increase in ultimate strength and Young's modulus from 6640 to 74.072 to 7.055 and 79.226 GPa, respectively, when subjected to the optimal initial conditions of 350 K. With further increasing temperature to 450 K, ultimate strength and Young's modulus decrease to 6.461 and 74.413 GPa, respectively. The observed decrease in ultimate strength and Young's modulus of the aluminum polycrystal as the temperature increased from the optimal condition of 350 K–450 K can be attributed to the weakening of interatomic attraction forces at higher temperatures. This reduction in interatomic bonding strength resulted in decreased material stiffness and resistance to deformation, leading to lower ultimate strength and Young's modulus values. This study's novelty lies in its comprehensive assessment of the initial temperature's effects on the mechanical performance of aluminum polycrystals, providing valuable insights for practical applications and advancing beyond previous efforts in the literature.