Molecular Dynamics Insights into Temperature and Strain-rate Dependent Mechanical Response of 5052 Aluminum Alloy

To investigate the mechanical behavior of 5052 aluminum alloy under diverse thermal and strain rate conditions during tensile deformation and to ensure its structural integrity in practical engineering applications, this study utilized molecular dynamics (MD) simulations to investigate the atomic-scale deformation and failure mechanisms of the alloy. MD simulations were employed to systematically explore the effects of temperature and strain rate on the mechanical properties of 5052 aluminum alloy. Results indicate that at a deformation rate of [Formula: see text]/s, the alloy exhibits a tensile strength of 5.68[Formula: see text]GPa. As the strain rate escalates to [Formula: see text]/s, the tensile strength increases by 18.67%. A positive correlation was observed between strain rate and both yield strength and ultimate tensile strength of the alloy. Regarding the temperature-dependent behavior, at room temperature (300 K), the alloy experiences a rapid stress drop post-peak, followed by fluctuations. The maximum tensile strength at 300[Formula: see text]K is 6.74[Formula: see text]GPa, which diminishes to 4.40[Formula: see text]GPa at 700[Formula: see text]K — a significant reduction of 34.72%. Notably, while plasticity of the alloy improves with increasing temperature, its tensile strength shows an inverse relationship. This atomic-level analysis provides critical insights into the thermomechanical behavior of 5052 aluminum alloy, laying a foundation for optimizing its performance in various engineering scenarios.