Molecular instability at the shear-stress interface

Most extensive efforts in studying buried interfaces are focused on exploring optical, electronic, and magnetic properties. Very little is known about stability of those interfaces. A variety of buried interfaces in energetic molecular materials are of special interest because of their potential association with hot spots, or localized regions that control the dissipation and localization of the mechanical energy and its transfer into the chemical energy. The hot spots are assumed to originate an instability in the material, which leads to the chemical decomposition and ultimately to an explosive chain reaction that releases large amounts of energy stored in these materials. We performed first-principles calculations in order to understand atomic scale mechanisms of these instabilities and the initiation of chemical processes in crystalline DADNE. We report and analyze significant differences in decomposition mechanisms of interfacial molecules in comparison to molecules placed in the bulk crystal