Effect of composition, temperature, and grain size on mechanical behavior and deformation mechanism of lightweight magnesium alloy

To address the severe fuel crisis and environmental pollution, the use of lightweight metal materials, such as AZ alloy, represents an optimal solution. This study investigates the mechanical behavior and deformation mechanism of AZ alloys under uniaxial compressive using molecular dynamics (MD) simulations. The influence of various compositions, grain sizes (GSs), and temperatures on the compressive stress, the ultimate compressive strength (UCS), compressive yield stress (CYS), Young's modulus (E), shear strain, phase transformation, dislocation distribution, and total deformation length is thoroughly examined. The results show that although AZ91 has the highest Al content, it exhibits the lowest UCS, CYS, and fraction atoms with shear strain larger than 0.2 (FSS0.2) compared to AZ31 and AZ61. At the same time, the total dislocation length of AZ31 is the largest. The effect of GS and temperature on the mechanical response and deformation mechanism of AZ31 alloy indicates that a GS of 7.6 nm is the critical value to determine the mechanical properties and deformation intensity of AZ31 alloy. Moreover, the E, UCS, and CYS values decrease gradually as temperature increases. The compressive stress, E, UCS, CYS, and FSS0.2 of single crystalline AZ31 are higher than those of polycrystalline AZ31 with all GSs. The MD simulation results show that the sample experiences the formation of stacking faults at both single crystalline and polycrystalline AZ31 while forming the shear band at the single crystalline, leading to strong oscillations in compressive stress. In contrast, polycrystalline AZ31, across all GSs, exhibits high shear strain zones, causing oscillations in compressive stress.

The ATOMSK program is used to create the polycrystalline AZ structures. The MD method is employed to investigate the influence of various compositions, GSs, and temperatures on the mechanical properties and deformation mechanism of AZ alloys. All the simulations are performed by LAMMPS software. The visualization tool (OVITO) is used to inspect, analyze, and illustrate the simulation results. The EAM potential is applied to the interactions between Al-Zn, Al-Mg, and Zn-Mg.