A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

Luscher, Darby Jon; Addessio, Francis L.; Cawkwell, Marc Jon; Ramos, Kyle James

doi:10.1016/j.jmps.2016.09.005

Title: A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Journal of the Mechanics and Physics of Solids

DOI:https://doi.org/10.1016/j.jmps.2016.09.005· OSTI ID:1329599

Luscher, Darby Jon ^[1]; Addessio, Francis L. ^[1]; Cawkwell, Marc Jon ^[1]; Ramos, Kyle James ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Here, we have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation–dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-06NA25396; ER20140643

OSTI ID:: 1329599

Alternate ID(s):: OSTI ID: 1359373

Report Number(s):: LA-UR-16-24506

Journal Information:: Journal of the Mechanics and Physics of Solids, Vol. 98, Issue C; ISSN 0022-5096

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 79 works

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References (54)

A dislocation density-based crystal plasticity constitutive model for prismatic slip in α-titanium Alankar, Alankar; Eisenlohr, Philip; Raabe, Dierk Acta Materialia, Vol. 59, Issue 18 https://doi.org/10.1016/j.actamat.2011.07.053	journal	October 2011
Evaluating the effects of loading parameters on single-crystal slip in tantalum using molecular mechanics Alleman, Coleman; Ghosh, Somnath; Luscher, D. J. Philosophical Magazine, Vol. 94, Issue 1 https://doi.org/10.1080/14786435.2013.843795	journal	September 2013
XXV. The direct observation of dislocation nets in rock salt single crystals Amelinckx, S. Philosophical Magazine, Vol. 1, Issue 3 https://doi.org/10.1080/14786435608238101	journal	March 1956
Crystal Plasticity Asaro, R. J. Journal of Applied Mechanics, Vol. 50, Issue 4b https://doi.org/10.1115/1.3167205	journal	December 1983
Modeling pore collapse and chemical reactions in shock-loaded HMX crystals Austin, R. A.; Barton, N. R.; Howard, W. M. Journal of Physics: Conference Series, Vol. 500, Issue 5 https://doi.org/10.1088/1742-6596/500/5/052002	journal	May 2014
Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal Austin, Ryan A.; Barton, Nathan R.; Reaugh, John E. Journal of Applied Physics, Vol. 117, Issue 18 https://doi.org/10.1063/1.4918538	journal	May 2015
A dislocation-based constitutive model for viscoplastic deformation of fcc metals at very high strain rates Austin, Ryan A.; McDowell, David L. International Journal of Plasticity, Vol. 27, Issue 1 https://doi.org/10.1016/j.ijplas.2010.03.002	journal	January 2011
Defect evolution and pore collapse in crystalline energetic materials Barton, Nathan R.; Winter, Nicholas W.; Reaugh, John E. Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 3 https://doi.org/10.1088/0965-0393/17/3/035003	journal	February 2009
The elastic tensor of single crystal RDX determined by Brillouin spectroscopy Bolme, C. A.; Ramos, K. J. Journal of Applied Physics, Vol. 116, Issue 18 https://doi.org/10.1063/1.4901461	journal	November 2014
Hot spots and the initiation of explosion Bowden, F. P.; Yoffe, A. Symposium on Combustion and Flame, and Explosion Phenomena, Vol. 3, Issue 1 https://doi.org/10.1016/S1062-2896(49)80074-2	journal	January 1948
Coefficient of thermal expansion of pentaerythritol tetranitrate and hexahydro-1,3,5-trinitro-s-triazine (RDX) Cady, Howard H. Journal of Chemical & Engineering Data, Vol. 17, Issue 3 https://doi.org/10.1021/je60054a040	journal	July 1972
Equations of state for the α and γ polymorphs of cyclotrimethylene trinitramine Cawkwell, M. J.; Luscher, D. J.; Addessio, F. L. Journal of Applied Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.4948673	journal	May 2016
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading Cawkwell, M. J.; Ramos, K. J.; Hooks, D. E. Journal of Applied Physics, Vol. 107, Issue 6 https://doi.org/10.1063/1.3305630	journal	March 2010
Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations Cawkwell, M. J.; Sewell, Thomas D.; Zheng, Lianqing Physical Review B, Vol. 78, Issue 1 https://doi.org/10.1103/PhysRevB.78.014107	journal	July 2008
The crystal structure of cyclotrimethylenetrinitramine Choi, C. S.; Prince, E. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 9 https://doi.org/10.1107/S0567740872007046	journal	September 1972
Dynamic plasticity and fracture in high density polycrystals: constitutive modeling and numerical simulation Clayton, J. D. Journal of the Mechanics and Physics of Solids, Vol. 53, Issue 2 https://doi.org/10.1016/j.jmps.2004.06.009	journal	February 2005
Elastic-plastic behavior of cyclotrimethylene trinitramine single crystals under spherical indentation: Modeling and simulation Clayton, J. D.; Becker, R. Journal of Applied Physics, Vol. 111, Issue 6 https://doi.org/10.1063/1.3695392	journal	March 2012
A fully anisotropic single crystal model for high strain rate loading conditions with an application to α-RDX De, Suvranu; Zamiri, Amir R. Journal of the Mechanics and Physics of Solids, Vol. 64 https://doi.org/10.1016/j.jmps.2013.10.012	journal	March 2014
Physical analyses of crystal plasticity by DD simulations Devincre, B.; Kubin, L.; Hoc, T. Scripta Materialia, Vol. 54, Issue 5 https://doi.org/10.1016/j.scriptamat.2005.10.066	journal	March 2006
Phase Diagram of Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals at High Pressures and Temperatures Dreger, Zbigniew A.; Gupta, Yogendra M. The Journal of Physical Chemistry A, Vol. 114, Issue 31 https://doi.org/10.1021/jp105226s	journal	August 2010
Plasticity/interfacial energy influences on combustion-driven cracking of RDX energetic crystals Elban, W. L.; Armstrong, R. W.; Russell, T. P. Philosophical Magazine A, Vol. 78, Issue 4 https://doi.org/10.1080/01418619808239964	journal	October 1998
X-ray reflection topographic study of growth defect and microindentation strain fields in an RDX explosive crystal Elban, W. L.; Armstrong, R. W.; Yoo, K. C. Journal of Materials Science, Vol. 24, Issue 4 https://doi.org/10.1007/PL00020207	journal	April 1989
X-ray orientation and hardness experiments on RDX explosive crystals Elban, W. L.; Hoffsommer, J. C.; Armstrong, R. W. Journal of Materials Science, Vol. 19, Issue 2 https://doi.org/10.1007/BF02403243	journal	February 1984
Dislocations in energetic materials: Part 3 Etching and microhardness studies of pentaerythritol tetranitrate and cyclotrimethylenetrinitramine Halfpenny, P. J.; Roberts, K. J.; Sherwood, J. N. Journal of Materials Science, Vol. 19, Issue 5 https://doi.org/10.1007/BF00563061	journal	May 1984
Dislocations in energetic materials Dislocation characterization and post-growth motion in single crystals of cyclotrimethylene trinitramine Halfpenny, P. J.; Roberts, K. J.; Sherwood, J. N. Philosophical Magazine A, Vol. 53, Issue 4 https://doi.org/10.1080/01418618608242851	journal	April 1986
Elasticity of Crystalline Molecular Explosives Hooks, Daniel E.; Ramos, Kyle J.; Bolme, C. A. Propellants, Explosives, Pyrotechnics, Vol. 40, Issue 3 https://doi.org/10.1002/prep.201400282	journal	April 2015
Elastic-plastic shock wave profiles in oriented single crystals of cyclotrimethylene trinitramine (RDX) at 2.25GPa Hooks, Daniel E.; Ramos, Kyle J.; Martinez, A. Richard Journal of Applied Physics, Vol. 100, Issue 2 https://doi.org/10.1063/1.2214639	journal	July 2006
Crystallographic texture evolution in bulk deformation processing of FCC metals Kalidindi, S. R.; Bronkhorst, C. A.; Anand, L. Journal of the Mechanics and Physics of Solids, Vol. 40, Issue 3 https://doi.org/10.1016/0022-5096(92)80003-9	journal	January 1992
Modeling dislocation storage rates and mean free paths in face-centered cubic crystals Kubin, L.; Devincre, B.; Hoc, T. Acta Materialia, Vol. 56, Issue 20 https://doi.org/10.1016/j.actamat.2008.08.012	journal	December 2008
A dislocation density-based single crystal constitutive equation Lee, M. G.; Lim, H.; Adams, B. L. International Journal of Plasticity, Vol. 26, Issue 7 https://doi.org/10.1016/j.ijplas.2009.11.004	journal	July 2010
Plane wave simulation of elastic-viscoplastic single crystals Lloyd, J. T.; Clayton, J. D.; Austin, R. A. Journal of the Mechanics and Physics of Solids, Vol. 69 https://doi.org/10.1016/j.jmps.2014.04.009	journal	September 2014
A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions Luscher, Darby J.; Bronkhorst, Curt A.; Alleman, Coleman N. Journal of the Mechanics and Physics of Solids, Vol. 61, Issue 9 https://doi.org/10.1016/j.jmps.2013.05.002	journal	September 2013
Coupling continuum dislocation transport with crystal plasticity for application to shock loading conditions Luscher, D. J.; Mayeur, J. R.; Mourad, H. M. International Journal of Plasticity, Vol. 76 https://doi.org/10.1016/j.ijplas.2015.07.007	journal	January 2016
A constitutive model for fcc single crystals based on dislocation densities and its application to uniaxial compression of aluminium single crystals Ma, A.; Roters, F. Acta Materialia, Vol. 52, Issue 12 https://doi.org/10.1016/j.actamat.2004.04.012	journal	July 2004
A dislocation density based constitutive model for crystal plasticity FEM including geometrically necessary dislocations Ma, A.; Roters, F.; Raabe, D. Acta Materialia, Vol. 54, Issue 8 https://doi.org/10.1016/j.actamat.2006.01.005	journal	May 2006
On modeling the development of crystallographic texture in bulk forming processes Mathur, Kapil K.; Dawson, Paul R. International Journal of Plasticity, Vol. 5, Issue 1 https://doi.org/10.1016/0749-6419(89)90020-X	journal	January 1989
Numerical implementation of a crystal plasticity model with dislocation transport for high strain rate applications Mayeur, Jason R.; Mourad, Hashem M.; Luscher, Darby J. Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4 https://doi.org/10.1088/0965-0393/24/4/045013	journal	April 2016
An x-ray topographic study of defect structures in cyclotrimethylene trinitramine McDermott, I. T.; Phakey, P. P. Physica Status Solidi (a), Vol. 8, Issue 2 https://doi.org/10.1002/pssa.2210080220	journal	December 1971
Work hardening model based on multiple dislocation densities Prasad, G. V. S. S.; Goerdeler, M.; Gottstein, G. Materials Science and Engineering: A, Vol. 400-401 https://doi.org/10.1016/j.msea.2005.03.061	journal	July 2005
Defect and surface asperity dependent yield during contact loading of an organic molecular single crystal Ramos, K. J.; Bahr, D. F.; Hooks, D. E. Philosophical Magazine, Vol. 91, Issue 7-9 https://doi.org/10.1080/14786431003745336	journal	March 2011
Direct observation of plasticity and quantitative hardness measurements in single crystal cyclotrimethylene trinitramine by nanoindentation Ramos, Kyle J.; Hooks, Daniel E.; Bahr, David F. Philosophical Magazine, Vol. 89, Issue 27 https://doi.org/10.1080/14786430903120335	journal	September 2009
Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals Ramos, K. J.; Hooks, D. E.; Sewell, Thomas D. Journal of Applied Physics, Vol. 108, Issue 6 https://doi.org/10.1063/1.3485807	journal	September 2010
In situ investigation of the dynamic response of energetic materials using IMPULSE at the Advanced Photon Source Ramos, K. J.; Jensen, B. J.; Iverson, A. J. Journal of Physics: Conference Series, Vol. 500, Issue 14 https://doi.org/10.1088/1742-6596/500/14/142028	journal	May 2014
Work hardening in heterogeneous alloys—a microstructural approach based on three internal state variables Roters, F.; Raabe, D.; Gottstein, G. Acta Materialia, Vol. 48, Issue 17 https://doi.org/10.1016/S1359-6454(00)00289-5	journal	November 2000
A continuum framework for finite viscoplasticity Scheidler, M. International Journal of Plasticity, Vol. 17, Issue 8 https://doi.org/10.1016/S0749-6419(00)00080-2	journal	August 2001
Propagation of steady shock waves in polymethyl methacrylate Schuler, K. W. Journal of the Mechanics and Physics of Solids, Vol. 18, Issue 4 https://doi.org/10.1016/0022-5096(70)90008-6	journal	August 1970
The dynamic mechanical behavior of polymethyl methacrylate Schuler, K. W.; Nunziato, J. W. Rheologica Acta, Vol. 13, Issue 2 https://doi.org/10.1007/BF01520887	journal	April 1974
Monte Carlo calculations of the elastic moduli and pressure-volume-temperature equation of state for hexahydro-1,3,5-trinitro-1,3,5-triazine Sewell, Thomas D.; Bennett, Carl M. Journal of Applied Physics, Vol. 88, Issue 1 https://doi.org/10.1063/1.373628	journal	July 2000
Nanofractography of shocked RDX explosive crystals with atomic force microscopy Sharma, J.; Armstrong, R. W.; Elban, W. L. Applied Physics Letters, Vol. 78, Issue 4 https://doi.org/10.1063/1.1342046	journal	January 2001
Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study Taylor, DeCarlos E. Journal of Applied Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.4891999	journal	August 2014
The mechanical response of TNT and a composite, composition b, of TNT and RDX to compressive stress: I uniaxial stress and fracture Wiegand, D. A.; Pinto, J.; Nicolaides, S. Journal of Energetic Materials, Vol. 9, Issue 1-2 https://doi.org/10.1080/07370659108019858	journal	March 1991
Nonlinear anisotropic description for the thermomechanical response of shocked single crystals: Inelastic deformation Winey, J. M.; Gupta, Y. M. Journal of Applied Physics, Vol. 99, Issue 2 https://doi.org/10.1063/1.2161414	journal	January 2006
Anisotropic material model and wave propagation simulations for shocked pentaerythritol tetranitrate single crystals Winey, J. M.; Gupta, Y. M. Journal of Applied Physics, Vol. 107, Issue 10 https://doi.org/10.1063/1.3369161	journal	May 2010
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale Wood, Mitchell A.; Cherukara, Mathew J.; Kober, Edward M. The Journal of Physical Chemistry C, Vol. 119, Issue 38 https://doi.org/10.1021/acs.jpcc.5b05362	journal	September 2015

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