Coarse-grained molecular dynamics simulations of void generation and growth processes in the fracture of the lamellar structure of polyethylene.

Abstract

We investigate the void generation and growth process in semicrystalline polymers by large-scale coarse-grained molecular dynamics simulations. Voids are generated in the amorphous layers and grow spherically and then cylindrically, consistent with the results of previous experiments. Interestingly, the fusion of voids is indicated to enlarge the voids in the direction perpendicular to the stretching direction, but not beyond the crystalline layers. The orientational order along the stretching direction increased sharply before void generation, but the increase leveled off afterward. The simulations also clearly reveal that the crystalline layers break but do not bend in the fragmentation process. The dependence of the void growth process on stretching velocity and the stability levels of voids at constant strain are also discussed.