Prediction of Probabilistic Ignition Thresholds of Energetic Materials Through Evolution of Thermal-Mechanical Dissipation and Reactive Heating

The ignition threshold of an energetic material (EM) quantifies the macroscopic conditions for the onset of self-sustaining chemical reactions. The threshold is an important theoretical and practical measure of material attributes that relate to safety and reliability in response to a wide range of loadings. Historically, the thresholds are measured experimentally. We present a new Lagrangian computational framework for establishing the probabilistic ignition thresholds of heterogeneous EM out of the evolutions of coupled mechanical-thermal-chemical processes using mesoscale simulations. The simulations explicitly account for microstructural heterogeneities, constituent properties, and interfacial processes and capture processes responsible for the development of material damage and the formation of hotspots in which chemical reactions initiate. The specific mechanisms tracked include viscoelasticity, viscoplasticity, fracture, post-fracture contact, frictional heating, heat conduction, reactive chemical heating, gaseous product generation, and convective heat transfer. The material studied is PBX 9501 which contains 81% HMX and 19% Estane. The samples are loaded by a pulse generated by a flyer with varying time durations and velocities ranging from 200 -1200 m/s. To determine the ignition threshold, the minimum macroscopic loading required to achieve self-sustaining chemical reactions with a rate of reactive heat generation exceeding the rate of heat loss due to conduction and other dissipative mechanisms is established. Probabilistic quantification of the processes and the thresholds are obtained via the use of statistically equivalent microstructure sample sets (SEMSS). These predictions are in agreement with available experimental data.