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

Austin, Ryan A.; Barton, Nathan R.; Reaugh, John E.; Fried, Laurence E.

doi:10.1063/1.4918538

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

Abstract

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.

Authors:

Austin, Ryan A. ^[1]; Barton, Nathan R. ^[1];

^[1]; Fried, Laurence E. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Thu May 14 00:00:00 EDT 2015

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1249129

Alternate Identifier(s):: OSTI ID: 1228228

Report Number(s):: LLNL-JRNL-664305
Journal ID: ISSN 0021-8979; JAPIAU

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 117; Journal Issue: 18; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats


                    Austin, Ryan A., Barton, Nathan R., Reaugh, John E., and Fried, Laurence E. Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4918538.

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                    Austin, Ryan A., Barton, Nathan R., Reaugh, John E., & Fried, Laurence E. Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal.  United States.  https://doi.org/10.1063/1.4918538

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                    Austin, Ryan A., Barton, Nathan R., Reaugh, John E., and Fried, Laurence E. Thu .  
"Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal".  United States.  https://doi.org/10.1063/1.4918538.  https://www.osti.gov/servlets/purl/1249129.

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@article{osti_1249129,

  title        = {Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal},

  author       = {Austin, Ryan A. and Barton, Nathan R. and Reaugh, John E. and Fried, Laurence E.},

  abstractNote = {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.},

  doi          = {10.1063/1.4918538},

  journal      = {Journal of Applied Physics},

  number       = 18,

  volume       = 117,

  place        = {United States},

  year         = {Thu May 14 00:00:00 EDT 2015},

  month        = {Thu May 14 00:00:00 EDT 2015}

}

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Works referenced in this record:

Modeling heterogeneous energetic materials at the mesoscale
journal, February 2002

Baer, M. R.
Thermochimica Acta, Vol. 384, Issue 1-2
DOI: 10.1016/S0040-6031(01)00794-8

Anisotropic material model and wave propagation simulations for shocked pentaerythritol tetranitrate single crystals
journal, May 2010

Winey, J. M.; Gupta, Y. M.
Journal of Applied Physics, Vol. 107, Issue 10
DOI: 10.1063/1.3369161

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations
journal, July 2008

Cawkwell, M. J.; Sewell, Thomas D.; Zheng, Lianqing
Physical Review B, Vol. 78, Issue 1
DOI: 10.1103/PhysRevB.78.014107

Phenomenological model of shock initiation in heterogeneous explosives
journal, January 1980

Lee, E. L.; Tarver, C. M.
Physics of Fluids, Vol. 23, Issue 12
DOI: 10.1063/1.862940

Nonlinear anisotropic description for the thermomechanical response of shocked single crystals: Inelastic deformation
journal, January 2006

Winey, J. M.; Gupta, Y. M.
Journal of Applied Physics, Vol. 99, Issue 2
DOI: 10.1063/1.2161414

THERMAL INITIATION OF EXPLOSIVES ¹
journal, December 1962

Zinn, John; Rogers, R. N.
The Journal of Physical Chemistry, Vol. 66, Issue 12
DOI: 10.1021/j100818a069

Elastic–plastic wave profiles in cyclotetramethylene tetranitramine crystals
journal, July 2004

Dick, J. J.; Hooks, D. E.; Menikoff, R.
Journal of Applied Physics, Vol. 96, Issue 1
DOI: 10.1063/1.1757026

Investigating short-pulse shock initiation in HMX-based explosives with reactive meso-scale simulations
journal, May 2014

Springer, H. K.; Tarver, C. M.; Reaugh, J. E.
Journal of Physics: Conference Series, Vol. 500, Issue 5
DOI: 10.1088/1742-6596/500/5/052041

Shock Initiation of Solid Explosives
journal, January 1961

Campbell, A. W.; Davis, W. C.; Ramsay, J. B.
Physics of Fluids, Vol. 4, Issue 4
DOI: 10.1063/1.1706354

Errors When Shock Waves Interact Due to Numerical Shock Width
journal, September 1994

Menikoff, Ralph
SIAM Journal on Scientific Computing, Vol. 15, Issue 5
DOI: 10.1137/0915075

Crack dynamics via Lagrange's equations and generalized coordinates
journal, March 2001

Dienes, J. K.
Acta Mechanica, Vol. 148, Issue 1-4
DOI: 10.1007/BF01183670

Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil
journal, May 2014

Thompson, Aidan P.; Shan, Tzu-Ray
Journal of Physics: Conference Series, Vol. 500, Issue 5
DOI: 10.1088/1742-6596/500/5/052046

Lattice softening and failure in severely deformed molecular crystals
journal, May 2001

Coffey, C. S.; Sharma, J.
Journal of Applied Physics, Vol. 89, Issue 9
DOI: 10.1063/1.1358319

Modeling pore collapse and chemical reactions in shock-loaded HMX crystals
journal, May 2014

Austin, R. A.; Barton, N. R.; Howard, W. M.
Journal of Physics: Conference Series, Vol. 500, Issue 5
DOI: 10.1088/1742-6596/500/5/052002

Ignition Chemistry in HMX from Thermal Explosion to Detonation
conference, January 2002

Henson, Bryan F.
Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference, AIP Conference Proceedings
DOI: 10.1063/1.1483723

Constituent properties of HMX needed for mesoscale simulations
journal, March 2002

Menikoff, Ralph; Sewell, Thomas D.
Combustion Theory and Modelling, Vol. 6, Issue 1
DOI: 10.1088/1364-7830/6/1/306

Plane wave simulation of elastic-viscoplastic single crystals
journal, September 2014

Lloyd, J. T.; Clayton, J. D.; Austin, R. A.
Journal of the Mechanics and Physics of Solids, Vol. 69
DOI: 10.1016/j.jmps.2014.04.009

An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen
journal, November 1998

Fried, Laurence E.; Howard, W. Michael
The Journal of Chemical Physics, Vol. 109, Issue 17
DOI: 10.1063/1.476520

Ignition probability of polymer-bonded explosives accounting for multiple sources of material stochasticity
journal, May 2014

Kim, S.; Barua, A.; Horie, Y.
Journal of Applied Physics, Vol. 115, Issue 17
DOI: 10.1063/1.4874915

Irreversible thermodynamics of flow in solids
journal, August 1980

Wallace, Duane C.
Physical Review B, Vol. 22, Issue 4
DOI: 10.1103/PhysRevB.22.1477

Simulating thermal explosion of octahydrotetranitrotetrazine-based explosives: Model comparison with experiment
journal, October 2006

Yoh, Jack J.; McClelland, Matthew A.; Maienschein, Jon L.
Journal of Applied Physics, Vol. 100, Issue 7
DOI: 10.1063/1.2357418

Hot spot ignition mechanisms for explosives
journal, November 1992

Field, John E.
Accounts of Chemical Research, Vol. 25, Issue 11
DOI: 10.1021/ar00023a002

Errors for calculations of strong shocks using an artificial viscosity and an artificial heat flux
journal, September 1987

Noh, W. F.
Journal of Computational Physics, Vol. 72, Issue 1
DOI: 10.1016/0021-9991(87)90074-X

Thermal expansion, transitions, sensitivities and burning rates of HMX
journal, July 1992

Herrmann, Michael; Engel, Walter; Eisenreich, Norbert
Propellants, Explosives, Pyrotechnics, Vol. 17, Issue 4
DOI: 10.1002/prep.19920170409

DPDE-based mesoscale simulations of shock response of HE composites
journal, May 2014

Sood, P.; Dwivedi, S.; Brennan, J.
Journal of Physics: Conference Series, Vol. 500, Issue 17
DOI: 10.1088/1742-6596/500/17/172002

Differential scanning calorimetric determination of kinetics constants of systems that melt with decomposition
journal, April 1972

Rogers, R. N.
Thermochimica Acta, Vol. 3, Issue 6
DOI: 10.1016/0040-6031(72)85003-2

Analysis of shock compression of strong single crystals with logarithmic thermoelastic-plastic theory
journal, June 2014

Clayton, J. D.
International Journal of Engineering Science, Vol. 79
DOI: 10.1016/j.ijengsci.2014.02.016

The crystal structure of α-HMX and a refinement of the structure of β-HMX
journal, July 1963

Cady, H. H.; Larson, A. C.; Cromer, D. T.
Acta Crystallographica, Vol. 16, Issue 7
DOI: 10.1107/S0365110X63001651

An LX-10 Kinetic Model Calibrated Using Simulations of Multiple Small-Scale Thermal Safety Tests
journal, September 2008

Wemhoff, Aaron P.; Howard, William M.; Burnham, Alan K.
The Journal of Physical Chemistry A, Vol. 112, Issue 38
DOI: 10.1021/jp804190r

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials
journal, June 2014

Brennan, John K.; Lísal, Martin; Moore, Joshua D.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 12
DOI: 10.1021/jz500756s

Explicit Gibbs free energy equation of state applied to the carbon phase diagram
journal, April 2000

Fried, Laurence E.; Howard, W. Michael
Physical Review B, Vol. 61, Issue 13
DOI: 10.1103/PhysRevB.61.8734

Thermal decomposition models for HMX-based plastic bonded explosives
journal, April 2004

Tarver, Craig M.; Tran, Tri D.
Combustion and Flame, Vol. 137, Issue 1-2
DOI: 10.1016/j.combustflame.2004.01.002

On reactive shear bands
journal, November 1986

Dienes, J. K.
Physics Letters A, Vol. 118, Issue 9
DOI: 10.1016/0375-9601(86)90745-0

Ignition Mechanisms of Explosives during Mechanical Deformation
journal, July 1982

Field, J. E.; Swallowe, G. M.; Heavens, S. N.
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 382, Issue 1782
DOI: 10.1098/rspa.1982.0099

Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void
journal, May 2014

Shan, Tzu-Ray; Thompson, Aidan P.
Journal of Physics: Conference Series, Vol. 500, Issue 17
DOI: 10.1088/1742-6596/500/17/172009

Computational methods in Lagrangian and Eulerian hydrocodes
journal, September 1992

Benson, David J.
Computer Methods in Applied Mechanics and Engineering, Vol. 99, Issue 2-3
DOI: 10.1016/0045-7825(92)90042-I

A study of the crystal structure of β-cyclotetramethylene tetranitramine by neutron diffraction
journal, September 1970

Choi, C. S.; Boutin, H. P.
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 26, Issue 9
DOI: 10.1107/S0567740870003941

Eulerian finite-element simulations of experimentally acquired HMX microstructures
journal, January 1999

Benson, David J.; Conley, Paul
Modelling and Simulation in Materials Science and Engineering, Vol. 7, Issue 3
DOI: 10.1088/0965-0393/7/3/304

A molecular dynamics simulation study of elastic properties of HMX
journal, October 2003

Sewell, Thomas D.; Menikoff, Ralph; Bedrov, Dmitry
The Journal of Chemical Physics, Vol. 119, Issue 14
DOI: 10.1063/1.1599273

Specific heat and thermal conductivity of explosives, mixtures, and plastic-bonded explosives determined experimentally
report, September 1979

Baytos, J. F.
DOI: 10.2172/5913065

Atomic-level view of inelastic deformation in a shock loaded molecular crystal
journal, August 2007

Jaramillo, Eugenio; Sewell, Thomas D.; Strachan, Alejandro
Physical Review B, Vol. 76, Issue 6
DOI: 10.1103/PhysRevB.76.064112

Dynamic pore collapse in viscoplastic materials
journal, August 1993

Tong, W.; Ravichandran, G.
Journal of Applied Physics, Vol. 74, Issue 4
DOI: 10.1063/1.354678

Nanofractography of shocked RDX explosive crystals with atomic force microscopy
journal, January 2001

Sharma, J.; Armstrong, R. W.; Elban, W. L.
Applied Physics Letters, Vol. 78, Issue 4
DOI: 10.1063/1.1342046

Pressure-Dependent Decomposition Kinetics of the Energetic Material HMX up to 3.6 GPa
journal, December 2009

Glascoe, Elizabeth A.; Zaug, Joseph M.; Burnham, Alan K.
The Journal of Physical Chemistry A, Vol. 113, Issue 48
DOI: 10.1021/jp905276k

Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study
journal, April 2000

Bedrov, Dmitry; Smith, Grant D.; Sewell, Thomas D.
The Journal of Chemical Physics, Vol. 112, Issue 16
DOI: 10.1063/1.481285

Energy localization in HMX-Estane polymer-bonded explosives during impact loading
journal, March 2012

Barua, A.; Horie, Y.; Zhou, M.
Journal of Applied Physics, Vol. 111, Issue 5
DOI: 10.1063/1.3688350

A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions
journal, September 2013

Luscher, Darby J.; Bronkhorst, Curt A.; Alleman, Coleman N.
Journal of the Mechanics and Physics of Solids, Vol. 61, Issue 9
DOI: 10.1016/j.jmps.2013.05.002

Defect evolution and pore collapse in crystalline energetic materials
journal, February 2009

Barton, Nathan R.; Winter, Nicholas W.; Reaugh, John E.
Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 3
DOI: 10.1088/0965-0393/17/3/035003

Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives ^†
journal, January 1996

Tarver, Craig M.; Chidester, Steven K.; Nichols, Albert L.
The Journal of Physical Chemistry, Vol. 100, Issue 14
DOI: 10.1021/jp953123s

A method to calculate the thermal conductivity of HMX under high pressure
journal, December 2011

Long, Y.; Liu, Y. G.; Nie, F. D.
Philosophical Magazine, Vol. 92, Issue 8
DOI: 10.1080/14786435.2011.637981

Effects of crystal plasticity on materials loaded at high pressures and strain rates
journal, November 2004

Becker, R.
International Journal of Plasticity, Vol. 20, Issue 11
DOI: 10.1016/j.ijplas.2003.09.002

Works referencing / citing this record:

Prediction of Probabilistic Detonation Threshold via Millimeter‐Scale Microstructure‐Explicit and Void‐Explicit Simulations
journal, November 2019

Miller, Christopher; Kittell, David; Yarrington, Cole
Propellants, Explosives, Pyrotechnics, Vol. 45, Issue 2
DOI: 10.1002/prep.201900214

Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials
book, February 2019

Barnes, Brian C.; Brennan, John K.; Byrd, Edward F. C.
Computational Approaches for Chemistry Under Extreme Conditions
DOI: 10.1007/978-3-030-05600-1_10

Integrated Lagrangian and Eulerian 3D microstructure-explicit simulations for predicting macroscopic probabilistic SDT thresholds of energetic materials
journal, June 2019

Wei, Yaochi; Ranjan, Reetesh; Roy, Ushasi
Computational Mechanics, Vol. 64, Issue 2
DOI: 10.1007/s00466-019-01729-9

Modeling resistive switching materials and devices across scales
journal, June 2017

Ambrogio, Stefano; Magyari-Köpe, Blanka; Onofrio, Nicolas
Journal of Electroceramics, Vol. 39, Issue 1-4
DOI: 10.1007/s10832-017-0093-y

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX
journal, November 2015

Eason, Reilly M.; Sewell, Thomas D.
Journal of Dynamic Behavior of Materials, Vol. 1, Issue 4
DOI: 10.1007/s40870-015-0037-z

High dynamic range emission measurements of shocked energetic materials: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)
journal, June 2016

Bassett, Will P.; Dlott, Dana D.
Journal of Applied Physics, Vol. 119, Issue 22
DOI: 10.1063/1.4953353

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

Kim, Seokpum; Miller, Christopher; Horie, Yasuyuki
Journal of Applied Physics, Vol. 120, Issue 11
DOI: 10.1063/1.4962211

Multichannel emission spectrometer for high dynamic range optical pyrometry of shock-driven materials
journal, October 2016

Bassett, Will P.; Dlott, Dana D.
Review of Scientific Instruments, Vol. 87, Issue 10
DOI: 10.1063/1.4964386

Understanding the shock and detonation response of high explosives at the continuum and meso scales
journal, March 2018

Handley, C. A.; Lambourn, B. D.; Whitworth, N. J.
Applied Physics Reviews, Vol. 5, Issue 1
DOI: 10.1063/1.5005997

Dynamic fracture and hot-spot modeling in energetic composites
journal, February 2018

Grilli, Nicolò; Duarte, Camilo A.; Koslowski, Marisol
Journal of Applied Physics, Vol. 123, Issue 6
DOI: 10.1063/1.5009297

Shock temperature dependent rate law for plastic bonded explosives
journal, April 2018

Aslam, Tariq D.
Journal of Applied Physics, Vol. 123, Issue 14
DOI: 10.1063/1.5020172

Ultrafast dynamic response of single-crystal β -HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)
journal, May 2018

Zaug, Joseph M.; Austin, Ryan A.; Armstrong, Michael R.
Journal of Applied Physics, Vol. 123, Issue 20
DOI: 10.1063/1.5029923

Effect of initial damage variability on hot-spot nucleation in energetic materials
journal, July 2018

Duarte, Camilo A.; Grilli, Nicolò; Koslowski, Marisol
Journal of Applied Physics, Vol. 124, Issue 2
DOI: 10.1063/1.5030656

Quantification of probabilistic ignition thresholds of polymer-bonded explosives with microstructure defects
journal, October 2018

Wei, Yaochi; Kim, Seokpum; Horie, Yasuyuki
Journal of Applied Physics, Vol. 124, Issue 16
DOI: 10.1063/1.5031845

Theoretical study of the defect evolution for molecular crystal under shock loading
journal, February 2019

Long, Yao; Chen, Jun
Journal of Applied Physics, Vol. 125, Issue 6
DOI: 10.1063/1.5067284

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

Huang, Xiaona; Qiao, Zhiqiang; Dai, Xiaogan
Journal of Applied Physics, Vol. 125, Issue 19
DOI: 10.1063/1.5086916

Non-Schmid effect of pressure on plastic deformation in molecular crystal HMX
journal, June 2019

Pal, Anirban; Picu, Catalin R.
Journal of Applied Physics, Vol. 125, Issue 21
DOI: 10.1063/1.5092285

Effects of parametric uncertainty on multi-scale model predictions of shock response of a pressed energetic material
journal, June 2019

Lee, Sangyup; Sen, Oishik; Rai, Nirmal Kumar
Journal of Applied Physics, Vol. 125, Issue 23
DOI: 10.1063/1.5098955

Microstructural heterogeneity drives reaction initiation in granular materials
journal, June 2019

Bakarji, Joseph; Tartakovsky, Daniel M.
Applied Physics Letters, Vol. 114, Issue 25
DOI: 10.1063/1.5108902

The effect of crystal anisotropy and plastic response on the dynamic fracture of energetic materials
journal, October 2019

Grilli, Nicolò; Koslowski, Marisol
Journal of Applied Physics, Vol. 126, Issue 15
DOI: 10.1063/1.5109761

Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations
journal, January 2018

Mathew, Nithin; Kroonblawd, Matthew P.; Sewell, Tommy
Molecular Simulation, Vol. 44, Issue 8
DOI: 10.1080/08927022.2017.1418084

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

Chitsazi, Rezvan; Kroonblawd, Matthew P.; Pereverzev, Andrey
Modelling and Simulation in Materials Science and Engineering, Vol. 28, Issue 2
DOI: 10.1088/1361-651x/ab62e3

A boundary layer analysis for the initiation of reactive shear bands
journal, June 2019

Timms, Robert; Purvis, Richard
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 475, Issue 2226
DOI: 10.1098/rspa.2018.0899

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

Jiang, Shan; Tao, Jun; Sewell, Thomas D.
International Journal of Damage Mechanics, Vol. 26, Issue 2
DOI: 10.1177/1056789516688747

Multiscale Modeling of Shock Wave Localization in Porous Energetic Material
text, January 2017

Wood, Mitchell A.; Kittell, David E.; Yarrington, Cole D.
arXiv
DOI: 10.48550/arxiv.1711.02769

Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations
text, January 2018

Mathew, Nithin; Kroonblawd, Matthew P.; Sewell, Tommy
Taylor & Francis
DOI: 10.6084/m9.figshare.5755872.v1

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Ignition thresholds of aluminized HMX-based polymer-bonded explosives

Journal Article Miller, Christopher ; Kim, Seokpum ; Horie, Yasuyuki ; ... - AIP Advances

Here, the ignition of aluminized HMX-based polymer-bonded explosives (PBXs) under shock loading is studied via mesoscale simulations. The conditions analyzed concern loading pulses of 20 nanoseconds to 0.8 microseconds in duration and impact piston velocities on the order of 400-1000 m/s or loading stresses on the order of 3-14 GPa. The sets of samples studied have stochastically similar microstructures consisting of a bimodal distribution of HMX grains, an Estane binder, and aluminum particles 50-100 µm in diameter. The computational model accounts for constituent elasto-viscoplasticity, viscoelasticity, bulk compressibility, fracture, interfacial debonding, internal contact, bulk and frictional heating, and heat conduction. Themore »« less
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https://doi.org/10.1063/1.5052632

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

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Citation Formats

Modeling heterogeneous energetic materials at the mesoscale journal, February 2002

Anisotropic material model and wave propagation simulations for shocked pentaerythritol tetranitrate single crystals journal, May 2010

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations journal, July 2008

Phenomenological model of shock initiation in heterogeneous explosives journal, January 1980

Nonlinear anisotropic description for the thermomechanical response of shocked single crystals: Inelastic deformation journal, January 2006

THERMAL INITIATION OF EXPLOSIVES 1 journal, December 1962

Elastic–plastic wave profiles in cyclotetramethylene tetranitramine crystals journal, July 2004

Investigating short-pulse shock initiation in HMX-based explosives with reactive meso-scale simulations journal, May 2014

Shock Initiation of Solid Explosives journal, January 1961

Errors When Shock Waves Interact Due to Numerical Shock Width journal, September 1994

Crack dynamics via Lagrange's equations and generalized coordinates journal, March 2001

Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil journal, May 2014

Lattice softening and failure in severely deformed molecular crystals journal, May 2001

Modeling pore collapse and chemical reactions in shock-loaded HMX crystals journal, May 2014

Ignition Chemistry in HMX from Thermal Explosion to Detonation conference, January 2002

Constituent properties of HMX needed for mesoscale simulations journal, March 2002

Plane wave simulation of elastic-viscoplastic single crystals journal, September 2014

An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen journal, November 1998

Ignition probability of polymer-bonded explosives accounting for multiple sources of material stochasticity journal, May 2014

Irreversible thermodynamics of flow in solids journal, August 1980

Simulating thermal explosion of octahydrotetranitrotetrazine-based explosives: Model comparison with experiment journal, October 2006

Hot spot ignition mechanisms for explosives journal, November 1992

Errors for calculations of strong shocks using an artificial viscosity and an artificial heat flux journal, September 1987

Thermal expansion, transitions, sensitivities and burning rates of HMX journal, July 1992

DPDE-based mesoscale simulations of shock response of HE composites journal, May 2014

Differential scanning calorimetric determination of kinetics constants of systems that melt with decomposition journal, April 1972

Analysis of shock compression of strong single crystals with logarithmic thermoelastic-plastic theory journal, June 2014

The crystal structure of α-HMX and a refinement of the structure of β-HMX journal, July 1963

An LX-10 Kinetic Model Calibrated Using Simulations of Multiple Small-Scale Thermal Safety Tests journal, September 2008

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials journal, June 2014

Explicit Gibbs free energy equation of state applied to the carbon phase diagram journal, April 2000

Thermal decomposition models for HMX-based plastic bonded explosives journal, April 2004

On reactive shear bands journal, November 1986

Ignition Mechanisms of Explosives during Mechanical Deformation journal, July 1982

Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void journal, May 2014

Computational methods in Lagrangian and Eulerian hydrocodes journal, September 1992

A study of the crystal structure of β-cyclotetramethylene tetranitramine by neutron diffraction journal, September 1970

Eulerian finite-element simulations of experimentally acquired HMX microstructures journal, January 1999

A molecular dynamics simulation study of elastic properties of HMX journal, October 2003

Specific heat and thermal conductivity of explosives, mixtures, and plastic-bonded explosives determined experimentally report, September 1979

Atomic-level view of inelastic deformation in a shock loaded molecular crystal journal, August 2007

Dynamic pore collapse in viscoplastic materials journal, August 1993

Nanofractography of shocked RDX explosive crystals with atomic force microscopy journal, January 2001

Pressure-Dependent Decomposition Kinetics of the Energetic Material HMX up to 3.6 GPa journal, December 2009

Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study journal, April 2000

Energy localization in HMX-Estane polymer-bonded explosives during impact loading journal, March 2012

A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions journal, September 2013

Defect evolution and pore collapse in crystalline energetic materials journal, February 2009

Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives † journal, January 1996

A method to calculate the thermal conductivity of HMX under high pressure journal, December 2011

Effects of crystal plasticity on materials loaded at high pressures and strain rates journal, November 2004

Prediction of Probabilistic Detonation Threshold via Millimeter‐Scale Microstructure‐Explicit and Void‐Explicit Simulations journal, November 2019

Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials book, February 2019

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

Modeling heterogeneous energetic materials at the mesoscale
journal, February 2002

Anisotropic material model and wave propagation simulations for shocked pentaerythritol tetranitrate single crystals
journal, May 2010

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations
journal, July 2008

Phenomenological model of shock initiation in heterogeneous explosives
journal, January 1980

Nonlinear anisotropic description for the thermomechanical response of shocked single crystals: Inelastic deformation
journal, January 2006

THERMAL INITIATION OF EXPLOSIVES ¹
journal, December 1962

Elastic–plastic wave profiles in cyclotetramethylene tetranitramine crystals
journal, July 2004

Investigating short-pulse shock initiation in HMX-based explosives with reactive meso-scale simulations
journal, May 2014

Shock Initiation of Solid Explosives
journal, January 1961

Errors When Shock Waves Interact Due to Numerical Shock Width
journal, September 1994

Crack dynamics via Lagrange's equations and generalized coordinates
journal, March 2001

Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil
journal, May 2014

Lattice softening and failure in severely deformed molecular crystals
journal, May 2001

Modeling pore collapse and chemical reactions in shock-loaded HMX crystals
journal, May 2014

Ignition Chemistry in HMX from Thermal Explosion to Detonation
conference, January 2002

Constituent properties of HMX needed for mesoscale simulations
journal, March 2002

Plane wave simulation of elastic-viscoplastic single crystals
journal, September 2014

An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen
journal, November 1998

Ignition probability of polymer-bonded explosives accounting for multiple sources of material stochasticity
journal, May 2014

Irreversible thermodynamics of flow in solids
journal, August 1980

Simulating thermal explosion of octahydrotetranitrotetrazine-based explosives: Model comparison with experiment
journal, October 2006

Hot spot ignition mechanisms for explosives
journal, November 1992

Errors for calculations of strong shocks using an artificial viscosity and an artificial heat flux
journal, September 1987

Thermal expansion, transitions, sensitivities and burning rates of HMX
journal, July 1992

DPDE-based mesoscale simulations of shock response of HE composites
journal, May 2014

Differential scanning calorimetric determination of kinetics constants of systems that melt with decomposition
journal, April 1972

Analysis of shock compression of strong single crystals with logarithmic thermoelastic-plastic theory
journal, June 2014

The crystal structure of α-HMX and a refinement of the structure of β-HMX
journal, July 1963

An LX-10 Kinetic Model Calibrated Using Simulations of Multiple Small-Scale Thermal Safety Tests
journal, September 2008

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials
journal, June 2014

Explicit Gibbs free energy equation of state applied to the carbon phase diagram
journal, April 2000

Thermal decomposition models for HMX-based plastic bonded explosives
journal, April 2004

On reactive shear bands
journal, November 1986

Ignition Mechanisms of Explosives during Mechanical Deformation
journal, July 1982

Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void
journal, May 2014

Computational methods in Lagrangian and Eulerian hydrocodes
journal, September 1992

A study of the crystal structure of β-cyclotetramethylene tetranitramine by neutron diffraction
journal, September 1970

Eulerian finite-element simulations of experimentally acquired HMX microstructures
journal, January 1999

A molecular dynamics simulation study of elastic properties of HMX
journal, October 2003

Specific heat and thermal conductivity of explosives, mixtures, and plastic-bonded explosives determined experimentally
report, September 1979

Atomic-level view of inelastic deformation in a shock loaded molecular crystal
journal, August 2007

Dynamic pore collapse in viscoplastic materials
journal, August 1993

Nanofractography of shocked RDX explosive crystals with atomic force microscopy
journal, January 2001

Pressure-Dependent Decomposition Kinetics of the Energetic Material HMX up to 3.6 GPa
journal, December 2009

Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study
journal, April 2000

Energy localization in HMX-Estane polymer-bonded explosives during impact loading
journal, March 2012

A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions
journal, September 2013

Defect evolution and pore collapse in crystalline energetic materials
journal, February 2009

Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives ^†
journal, January 1996

A method to calculate the thermal conductivity of HMX under high pressure
journal, December 2011

Effects of crystal plasticity on materials loaded at high pressures and strain rates
journal, November 2004

Prediction of Probabilistic Detonation Threshold via Millimeter‐Scale Microstructure‐Explicit and Void‐Explicit Simulations
journal, November 2019

Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials
book, February 2019

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