Shock-induced nanoscale pore collapse and hotspot in cyclotetramethylene tetranitramine (HMX).

• An atomistically informed dislocation plasticity model is developed for HMX. • Physical dependent dislocation mechanisms under pore collapse are evaluated. • Strong pressure-dependent homogeneous nucleation dominates the collapse transition. • Pore collapse measures are compared in different strength models. • Heating mechanisms inducing hotspots are quantified. Pore collapse induced hotspot formation is a key mechanism for initiating detonation of shocked high explosives. Accurate continuum models that faithfully capture the pore collapse dynamics and resulting hotspot temperatures for multiscale initiation of high explosive are still lacking. Here, an atomistically informed dislocation plasticity model is developed for cyclotetramethylene tetranitramine (HMX), which includes nonlinear thermoelasticity, pressure-dependent and temperature-dependent dislocation motion and homogeneous dislocation nucleation, and new melting criteria. Nanoscale pore collapse simulations based on the proposed model could well reproduce the pore collapse transition from a strength-dominated regime to a hydrodynamic regime observed in molecular dynamics results. During the pore collapse transition, dislocation motion and dislocation generation induced plasticity is decoupled and evaluated. It indicates that the homogeneous dislocation nucleation suppresses the dislocation motion. Through linkage analysis of dislocation physical quantity histories of tracer particles, this work clarifies the interplay between physical dependences and dislocation mechanisms on pore collapse behaviors for the first time. The results reveal that the transition of pore collapse regime emerges from the strong pressure-dependent homogeneous dislocation nucleation. In addition, the pore collapse responses and energy localizations of the proposed model are further compared with different strength models to prove the importance of pressure dependence and homogeneous dislocation nucleation on pore collapse behaviors. Based on the simulations of pore collapse, the potential heat sources are quantified to provide a physical understanding of hotspot formation mechanisms. The present work demonstrates a key step in multiscale modeling of high explosive initiation in that atomistic simulation results are directly used to guide and refine the mesoscale model of energetic crystal used in the continuum. [Display omitted] [ABSTRACT FROM AUTHOR]