High-fidelity simulations of shock initiation of an energetic crystal-binder system due to flyer impact

TL;DR

This paper develops a high-fidelity meso-scale simulation framework for shock initiation in explosive materials, integrating atomistic-scale models, advanced numerical schemes, and experimental data for improved accuracy.

Contribution

It introduces a novel high-fidelity computational approach combining atomistic models and sharp interface methods for shock initiation in PBXs.

Findings

High-order WENO schemes improve shock resolution accuracy.

Atomistic-scale grid resolution captures detailed interfacial dynamics.

Simulation results closely match experimental flyer impact data.

Abstract

Meso-scale simulations of energy localization at hotspots provide closure models for multiscale frameworks of shock-to-detonation transition (SDT). Validation of such meso-scale calculations is challenging as direct comparison with experiments is constrained both by limitations of data acquisition in the experiments (e.g., of temperature fields) and modeling over-simplifications in the simulations. To address the latter problem and bring modeling closer to experiments, we advance a high-fidelity meso-scale computational framework for interface-resolved reactive calculations of shock initiation in plastic-bonded explosives (PBXs). Accurate resolution of shock and interfacial dynamics is achieved through higher-order (5th-order WENO) schemes, and sharp interface treatments are implemented for physically accurate material-material interactions. Recently obtained atomistics-consistent material models are used for HMX, with the grid resolution taken down to atomistic scale (O(nm)). The crystal geometries are obtained directly from experiments via nano-CT imaging. The impacting flyer plate, energetic crystal and binder are tracked as distinct phases, and flyer-binder impact and separation are simulated, capturing the flyer deformation and the effects of relief waves from the flyer surface. By combining these high-fidelity modeling components, we evaluate how closely simulations can approach experimental data. Overall, this work provides as assessment of which aspects of numerical treatment and material modeling have the greatest impact on meso-scale simulations of flyer-induced initiation of PBXs, and points to where further improvements are necessary.