Shear-strain-induced chemical reactivity of layered molecular crystals

A density-functional theory study of shear related dissociation of two molecular crystals, diamino-dinitroethylene (FOX-7) and triamino-trinitrobenzine (TATB), is presented. A detailed explanation is proposed for the fact that FOX-7 is more sensitive than TATB while their sensitivities to initiation of chemistry have been expected to be comparable. The authors suggest that shear plays a crucial role in the dissociation of molecules in organic energetic crystals and may be imperative in providing specific recommendations on ways for materials design. (c) 2007 American Institute of Physics.