Computational simulation of the crystal morphology of TATB

The crystal morphology and crystallization behavior of 1,3,5-triamino-2,4, 6-trinitrobenzene (TATB) were calculated by using BFDH, Growth Morphology and Equilibrium Morphology methods contained in Morphology module of Materials Studio, and the specific crystal facet area, appendiculate energy, surface energy, the crystal facet relative growing velocity were obtained. The structures of important crystal facets, the growth habit of the crystal and the relationship between the structures of crystal facets and surfactants were analyzed. The results show that the surfactant containing H and O in the functional group can control crystal morphology more effectively.