Study of microstructural characterization & molecular dynamics evolution of temperature and strain rate effect on tensile properties of Mg-Zn-Nd alloy

Magnesium alloys are lightweight structural materials with high strength to weight ratios making them attractive for some applications. Alloying with Zn and rare earth elements like Nd enhances mechanical properties and thermal stability broadening their potential in load bearing components. The tensile performance of a Mg 97 %-Zn 2 %-Nd 1 % alloy was modelled in this study using Molecular Dynamics Simulation using LAMMPS. The realistic lattice parameters used in the simulation's crystalline structure were obtained from X-ray diffraction of a comparable Mg 98 %-Zn 2 %-Nd 1 % alloy. The study looked at the effects of different strain rates (0.001–0.009 ps −1 ) and temperatures (300 K to 500 K) on the alloy's tensile characteristics. Additionally Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectroscopy (EDS) confirmed the presence of the α-Mg matrix supporting alloys phase distribution used in the simulation framework. Insights from this study and dislocation growth analysis suggest that the tensile properties of alloy increased with the increase in strain rates and decrease in temperature. Findings from this work provide a base for optimizing this alloy for high performance structural applications under specific conditions. • Characterization of Mg97 %-Zn2 %-Nd1 % alloy, to determine its phase and lattice parameters for molecular dynamics simulation. • The tensile deformation properties of this alloy are compared to those of Mg-Zn and Mg-Nd alloys to identify its superior performance. • Finally, the research examines the alloy's fracture mechanism and the effects of both temperature and strain rate on its tensile properties.