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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 collapse of pores plays an essential role in the shock initiation of high energy (HE) materials. When these materials are subjected to shock loading, energy is localized in hot-spots due to various mechanisms, including void collapse. Depending on the void size and shock strength, the resulting hot-spots may quench or evolve into a self-sustained deflagration wave that consequently can cause detonation. We compare finite element (FE) and non-reactive molecular dynamic (MD) simulations to study the formation of hot-spots during the collapse of an 80 nm size void in a β -tetramethylene tetranitramine energetic crystal. The crystal is shocked normal to the crystallographic plane (010) , applying boundary velocities of 0.5 km/s, 1.0 km/s, and 2.0 km/s. The FE simulations capture the transition from viscoelastic collapse for relatively weak shocks to a hydrodynamic regime, the overall temperature distributions, especially at scales relevant for the initiation of HE materials, and the rate of pore collapse. A detailed comparison of velocity and temperature fields shows that the MD simulations exhibit more localization of plastic deformation, which results in higher temperature spikes but localized to small volumes. The void collapse rate and temperature field are strongly dependent on the plasticity model in the FE results, and we quantify these effects. [ABSTRACT FROM AUTHOR]

Mechanical stimulus may lead to localized temperature increase due to the concentration of energy dissipation at microstructural features. Mechanically induced heating occurs, for example, when materials are subjected to periodic excitation. This is a particular concern in energetic materials where ignition may start a deflagration. In this study, finite element simulations are performed on a single β -HMX particle in a polymer matrix subjected to mechanical periodic excitation. Different initial defects, such as cracks and interface debonding, are included to control the location of hot-spots nucleation. The model accounts for damage evolution and heat generation due to friction at cracks. The results indicate that hot-spots nucleate preferentially at the particle/binder interface, and therefore, the temperature rate is higher when the particle is initially debonded than when it is perfectly attached to the polymer. [ABSTRACT FROM AUTHOR]

Mechanical insult may be able to produce chemical transformations in solids when the energy is released in highly localized regions. This phenomenon is responsible for the nucleation of hot-spots that are responsible for ignition of energetic materials. The concentration of energy at microstructural defects leads to the probabilistic nature of ignition. The effect of the microstructure of the energetic particles, specifically the influence of the initial crack distribution on the sensitivity to ignition, is studied for a particle embedded in a polymeric matrix at impact velocities 100 m/s and 400 m/s with finite element simulations that couple fracture dynamics and heat transport. A phase field damage model that includes heat sources due to frictional heating at the crack surfaces and heat dissipation during crack propagation is developed and verified. These heat sources are compared and, in the range of impact velocities studied, heat generation due to friction is more important than dissipation due to crack propagation. Hot-spots nucleated at 100 m/s do not reach the critical temperature while conditions consistent with the Lee-Tarver criterion for ignition are observed at 400 m/s impact velocity. The variability observed due to the stochasticity of the initial crack distribution is studied and it increases with a higher impact velocity. In particular, regions of high temperature develop close to cracks intersecting the particle polymer interface. Therefore, controlling the surface quality of the energetic particles may lead to a reduction on the sensitivity uncertainty in polymer-bonded explosives. [ABSTRACT FROM AUTHOR]

This error does not alter the results, discussion, and conclusion because the correct values were used in the simulations. Erratum: Continuum and molecular dynamics simulations of pore collapse in shocked -tetramethylene tetranitramine ( -HMX) single crystals. There is an error in the density of mobile dislocations reported in the first paragraph in Sec. [Extracted from the article]

Defects such as cracks, pores, and particle-matrix interface debonding affect the sensitivity of energetic materials by reducing the time-to-ignition and the threshold pressure to initiate an explosion. Frictional sliding of preexisting cracks is considered to be one of the most important causes of localized heating. Therefore, understanding the dynamic fracture of crystalline energetic materials is of extreme importance to assess the reliability and safety of polymer-bonded explosives. Phase field damage model simulations, based on the regularization of the crack surface as a diffuse delta function, are used to describe crack propagation in cyclotetramethylene-tetranitramine crystals embedded in a Sylgard matrix. A thermal transport model that includes heat generation by friction at crack interfaces is coupled to the solution of crack propagation. 2D and 3D dynamic compression simulations are performed with different boundary velocities and initial distributions of cracks and interface defects to understand their effect on crack propagation and heat generation. It is found that, at an impact velocity of 400 m/s, localized damage at the particle-binder interface is of key importance and that the sample reaches temperatures high enough to create a hot-spot that will lead to ignition. At an impact velocity of 10 m/s, preexisting cracks advanced inside the particle, but the increase of temperature will not cause ignition. [ABSTRACT FROM AUTHOR]