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This paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response. [ABSTRACT FROM AUTHOR]

The sensitivity of an energetic material is strongly influenced by its microstructure. This work distinguishes the roles played by the microstructure (i.e., the meso-scale) in the macro-scale shock sensitivity of two different materials: TATB and HMX. To quantify sensitivity, we develop a meso-informed energy deposition model for a porous TATB material, following procedures from the previous work on HMX. Simulations of reactive void collapse in TATB are employed to calculate the rate of initiation and growth of hotspots. These rates are expressed as surrogate models, expressing meso-scale (hotspot) quantities of interest as functions of shock strength P s and void size D v o i d . The hotspot ignition and growth rate surrogates for TATB are compared with those for HMX, providing insights into meso-scale physics underlying shock sensitivity of these two energetic materials. The surrogate models are then used in a meso-informed ignition and growth (MES-IG) model to close macro-scale simulations of the shock response of porous TATB. We also obtain the run-to-detonation distances and generate Pop-plots to quantify macro-scale sensitivity. It is shown that Pop-plots for HMX-based energetic materials accord with behavior observed in experimental studies; however, there is a significant discrepancy between MES-IG predictions and experiments for TATB; the causes for this difference between HMX and TATB are discussed, pointing to areas for future work. [ABSTRACT FROM AUTHOR]