Molecular dynamics study on the effect of crystal orientation on the plasticity and fracture behavior of α-Fe crack tip

Abstract In this paper, the molecular dynamics technique is utilized to simulate crack propagation within the localized vicinity of the crack tip, aiming to investigate the plastic deformation behavior of the α-Fe crack tip under different crystal orientations. The influences of crystal orientation on the mechanical properties of the models were obtained, and the weakest crystal orientation associated with fracture was determined. Meanwhile, the plastic deformation mechanism of the α-Fe model under different crystal orientations was obtained by analyzing the microscopic atomic evolution process of the four models.