The Potential Energy Hotspot: Effects from Impact Velocity, Defect Geometry, and Crystallographic Orientation

TL;DR

This study uses molecular dynamics to analyze how impact velocity, defect shape, and crystallographic orientation influence energy localization in energetic materials, revealing that potential energy hotspots are more extensive than kinetic energy hotspots.

Contribution

It provides new insights into the molecular mechanisms of hotspot formation in TATB, highlighting the role of plastic deformation and defect geometry in energy localization.

Findings

PE localization is higher than KE in hotspots.

Hotspot PE correlates with plastic deformation regions.

TATB shows less energy localization compared to HMX.

Abstract

In energetic materials, the localization of energy into "hotspots" when a shock wave interacts with the material's microstructure is known to dictate the initiation of chemical reactions and detonation. Recent results have shown that, following the shock-induced collapse of pores with circular cross-sections, more energy is localized as internal potential energy (PE) than can be inferred from the kinetic energy (KE) distribution. This leads to a complex thermo-mechanical state that is typically overlooked. The mechanisms associated with pore collapse and hotspot formation and the resulting energy localization are known to be highly dependent on material properties, especially its ability to deform plastically and alleviate strain energy, as well as the size and shape of the pore. Therefore, we use molecular dynamics simulations to characterize shock-induced pore collapse and the subsequent formation of hotspots in TATB, a highly anisotropic molecular crystal, for various defect shapes, shock strengths and crystallographic orientations. We find that the the localization of energy as PE is consistently higher and its extent larger than as localized as KE. A detailed analysis of the MD trajectories reveal the underlying molecular process that govern the effect of orientation and pore shape on the resulting hotspots. We find that the regions of highest PE for a given KE relate to not the impact front of the collapse, but the areas of maximum plastic deformation, while KE is maximized at the point of impact. A comparison with previous results in HMX reveal less energy localization in TATB which could be a contributing factor to its insensitivity.