Anisotropic shock response of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

Abstract

All-atom molecular dynamics simulations were used to study shock wave loading in both oriented single crystals and two orientations with the presence of a grain boundary of the highly anisotropic triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The crystal structure consists of planar hydrogen-bonded sheets of individually planar TATB molecules that stack into graphitic-like layers. In the oriented single crystal case, shocks were studied for seven systematically prepared crystal orientations with limiting cases that correspond to shock propagation exactly perpendicular and exactly parallel to the graphitic-like layers. The simulations were performed for initially defect-free crystals using a reverse-ballistic configuration that yields explicit, supported shocks. In the grain boundary case, shocks with opposite directions were studies for two crystal orientations joined by a grain boundary. Results from both studies indicate that TATB shock response is highly sensitive to crystal orientation, with significant qualitative differences for the time evolution of stress and temperature, elastic/inelastic compression response, and defect formation and growth.