Molecular Modeling of Slip Supposed to Occur in the Shock Initiation of Crystalline PETN

Some molecular modeling of slip using both rigid and flexible molecules of PETN in perfect, but finite, lattices has been performed. Studies of rigid displacement show slip on (001) to be relatively unhindered. The shock orientation with a maximum resolved shear stress in this direction would, therefore, be expected to be insensitive. Molecular mechanics calculations have also been performed. The results show that it is likely that molecular deformations occur and have an important effect in determining the shear strength of crystalline PETN.