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Numerous crystal- and microstructural-level mechanisms are at play in theformation of hotspots, which are known to govern high explosive initiationbehavior. Most of these mechanisms, including pore collapse, interfacialfriction, and shear banding, involve both compressive and shear work donewithin the material and have thus far remained difficult to separate. We assesshotspots formed at shocked crystal-crystal interfaces using quasi-1D moleculardynamics simulations that isolate effects due to compression and shear. Twohigh explosive materials are considered (TATB and PETN) that exhibit distinctlydifferent levels of molecular conformational flexibility and crystal packinganisotropy. Temperature and intra-molecular strain energy localization in thehotspot is assessed through parametric variation of the crystal orientation andtwo velocity components that respectively modulate compression and shear work.The resulting hotspots are found to be highly localized to a region within 5-20nm of the crystal-crystal interface. Compressive work plays a considerablylarger role in localizing temperature and intra-molecular strain energy forboth materials and all crystal orientations considered. Shear induces amoderate increase in energy localization relative to unsheared cases only forrelatively weak compressive shock pressures of approximately 10 GPa. Theseresults help isolate and rank the relative importance of hotspot generationmechanisms and are anticipated to guide the treatment of crystal-crystalinterfaces in coarse-grained models of polycrystalline high explosivematerials.

Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work