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Title: Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal

Journal Article · · Journal of Applied Physics
DOI:https://doi.org/10.1063/1.4918538· OSTI ID:1249129

A numerical model is developed to study the shock wave ignition of HMX crystal. The model accounts for the coupling between crystal thermal/mechanical responses and chemical reactions that are driven by the temperature field. This allows for the direct numerical simulation of decomposition reactions in the hot spots formed by shock/impact loading. The model is used to simulate intragranular pore collapse under shock wave loading. In a reference case: (i) shear-enabled micro-jetting is responsible for a modest extent of reaction in the pore collapse region, and (ii) shear banding is found to be an important mode of localization. The shear bands, which are filled with molten HMX, grow out of the pore collapse region and serve as potential ignition sites. The model predictions of shear banding and reactivity are found to be quite sensitive to the respective flow strengths of the solid and liquid phases. In this regard, it is shown that reasonable assumptions of liquid-HMX viscosity can lead to chemical reactions within the shear bands on a nanosecond time scale.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1249129
Alternate ID(s):
OSTI ID: 1228228
Report Number(s):
LLNL-JRNL-664305; JAPIAU
Journal Information:
Journal of Applied Physics, Vol. 117, Issue 18; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 141 works
Citation information provided by
Web of Science

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Integrated Lagrangian and Eulerian 3D microstructure-explicit simulations for predicting macroscopic probabilistic SDT thresholds of energetic materials journal June 2019
Modeling resistive switching materials and devices across scales journal June 2017
Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX journal November 2015
High dynamic range emission measurements of shocked energetic materials: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) journal June 2016
Computational prediction of probabilistic ignition threshold of pressed granular octahydro-1,3,5,7-tetranitro-1,2,3,5-tetrazocine (HMX) under shock loading journal September 2016
Multichannel emission spectrometer for high dynamic range optical pyrometry of shock-driven materials journal October 2016
Understanding the shock and detonation response of high explosives at the continuum and meso scales journal March 2018
Dynamic fracture and hot-spot modeling in energetic composites journal February 2018
Shock temperature dependent rate law for plastic bonded explosives journal April 2018
Ultrafast dynamic response of single-crystal β -HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) journal May 2018
Effect of initial damage variability on hot-spot nucleation in energetic materials journal July 2018
Quantification of probabilistic ignition thresholds of polymer-bonded explosives with microstructure defects journal October 2018
Theoretical study of the defect evolution for molecular crystal under shock loading journal February 2019
Effects of different types of defects on ignition mechanisms in shocked β-cyclotetramethylene tetranitramine crystals: A molecular dynamics study based on ReaxFF-lg force field journal May 2019
Non-Schmid effect of pressure on plastic deformation in molecular crystal HMX journal June 2019
Effects of parametric uncertainty on multi-scale model predictions of shock response of a pressed energetic material journal June 2019
Microstructural heterogeneity drives reaction initiation in granular materials journal June 2019
The effect of crystal anisotropy and plastic response on the dynamic fracture of energetic materials journal October 2019
Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations journal January 2018
A molecular dynamics simulation study of thermal conductivity anisotropy in β -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( β -HMX) journal January 2020
A boundary layer analysis for the initiation of reactive shear bands journal June 2019
Hierarchical multiscale simulations of crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX): Generalized interpolation material point method simulations of brittle fracture using an elastodamage model derived from molecular dynamics journal January 2017
Multiscale Modeling of Shock Wave Localization in Porous Energetic Material text January 2017
Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations text January 2018