Molecular dynamics study of structural, lattice and mechanical deformation characteristics in a hybrid AA5052 alloy

This study investigates the effects of deformation modes, atomic composition and temperature on the structural properties, lattice deviations and mechanical strain of the Al[Formula: see text]Mg[Formula: see text] Cr[Formula: see text]Fe[Formula: see text] Si[Formula: see text] alloy (hybrid AA5052) using molecular dynamics (MD) simulations. The results reveal that the hybrid AA5052 alloy exhibits 15 atomic bonds, including Al-Al, Al-Mg, Al-Cr, Al-Fe, Al-Si and others, with five key bonds analyzed in detail. The bond length between Al-Al atoms is 2.89[Formula: see text]Å, while the Al-Mg, Al-Cr, Al-Fe and Al-Si bonds consistently measure 2.87[Formula: see text]Å, except for Al-Si, which is 2.74[Formula: see text]Å at 83.8[Formula: see text]K (liquefied carbon gas temperature). Increased strain significantly alters the structural unit count. Tensile strain exhibits a higher Young’s modulus compared to compressive strain. Moreover, increasing the number of atoms enhances tensile strain characteristics, while higher temperatures reduce them. The deformation process (tension or compression) is expressed through the conversion of structural units from FCC to HCP, BCC, Amor. Through MD simulation, the results clarify the atomic bonding mechanism and structural phase transition that are difficult to observe directly by experimental methods. These results provide a foundation for experimental studies aimed at fabricating hybrid AA5052 alloys for aerospace applications, where the material is widely used in the aviation industry and in fuel tanks due to its durability and corrosion resistance.