Molecular Dynamics Simulation on Triaxial Tensile Deformation of Zr₃Al

Molecular dynamics simulations were utilized to study the mechanical behavior and dislocation response mechanism of Zr₃Al under triaxial stretching. This study compared and analyzed the impact of different deformation temperatures and deformation rates on the stress-strain relationship and plastic deformation behavior of Zr₃Al in the triaxial direction for providing theoretical reference for research on Zr₃Al. The simulation results show that the tensile deformation mechanisms in the triaxial direction are similar at different deformation temperatures and different strain rates. As the deformation temperature increases, the peak stress decreases, leading to a reduction in the corresponding strain at peak stress in the Zr₃Al, thereby lowering its tensile strength. Simultaneously, it will accelerate the deformation-induced phase transition from a face-centered cubic to a hexagonal close-packed structure. Throughout the deformation process, six dislocation types were generated, the predominant dislocation types were Other and 1/6<112> type dislocations. When the tensile deformation temperatures range from 300 K to 1000 K, with the increased deformation amount, the dislocation lengths initially extend and then shorten until become stable. The tensile strength is higher at a strain rate of 1×10⁹ s⁻¹ than those at 1×10⁸, 2×10⁸, 5×10⁸ s⁻¹.