Analysis of the elastic deformation of semicrystalline poly(trimethylene terephthalate) by the atomistic-continuum model

The atomistic-continuum model was validated for a heterogeneous material, a nd elastic constant of semicrystalline poly(trimethylene terephthalate) (PT T) was calculated by the model. Perfect agreement between simulated strain energy and its theoretical value was observed for a two-phase series model for composites, as the energy minimization proceeded, indicating that the m odel properly describes heterogeneous materials. The system for semicrystal line PTT consisted of a matrix (amorphous phase), described as a continuum, and a spherical inclusion (crystalline phase), represented in atomistic de tail. The degree of crystallinity of semicrystalline PTT could be controlle d by varying the volume fraction of an inclusion. The Young's moduli in all directions of semicrystalline PTT increase with increasing the degree of c rystallinity, as expected. (C) 2001 American Institute of Physics.