A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip

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

doi:10.1063/1.4983009

A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip

Journal Article · Sun May 14 00:00:00 EDT 2017 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4983009· OSTI ID:1369176

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

A continuum model for the high-rate, thermo-mechanical deformation of single-crystal cyclotrimethylene trinitramine (RDX) is developed. The model includes the effects of anisotropy, large deformations, nonlinear thermo-elasticity, phase transformations, and plastic slip. A multiplicative decomposition of the deformation gradient is used. The volumetric elastic component of the deformation is accounted for through a free-energy based equation of state for the low- (α) and high-pressure (γ) polymorphs of RDX. Crystal plasticity is addressed using a phenomenological thermal activation model. The deformation gradient for the phase transformation is based on an approach that has been applied to martensitic transformations. Simulations were conducted and compared to high-rate, impact loading of oriented RDX single crystals. The simulations considered multiple orientations of the crystal relative to the direction of shock loading and multiple sample thicknesses. Thirteen slip systems, which were inferred from indentation and x-ray topography, were used to model the α-polymorph. It is shown that by increasing the number of slip systems from the previously considered number of six (6) to thirteen (13) in the α-polymorph, better comparisons with data may be obtained. Simulations of impact conditions in the vicinity of the α- to γ-polymorph transformation (3.8 GPa) are considered. Eleven of the simulations, which were at pressures below the transformation value (3.0 GPa), were compared to experimental data. Comparison of the model was also made with available data for one experiment above the transformation pressure (4.4 GPa). Also, simulations are provided for a nominal pressure of 7.5 GPa to demonstrate the effect of the transformation kinetics on the deformation of a high-rate plate impact problem.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1369176

Report Number(s):: LA--UR-16-28974

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 18 Vol. 121; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (41)

On analysis of the elasto-viscoplastic response of single crystals with anisotropic damage: constitutive modelling and computational aspects Lu, Feng; Guang, Zhang; Ke-shi, Zhang International Journal for Numerical Methods in Engineering, Vol. 61, Issue 3 https://doi.org/10.1002/nme.1072	journal	September 2004
On the numerical implementation of 3D rate-dependent single crystal plasticity formulations Ling, Xianwu; Horstemeyer, M. F.; Potirniche, G. P. International Journal for Numerical Methods in Engineering, Vol. 63, Issue 4 https://doi.org/10.1002/nme.1289	journal	January 2005
Computational modelling of plasticity induced by martensitic phase transformations Suiker, Akke S. J.; Turteltaub, Sergio International Journal for Numerical Methods in Engineering, Vol. 63, Issue 12 https://doi.org/10.1002/nme.1327	journal	January 2005
Crystallographically based model for transformation-induced plasticity in multiphase carbon steels Tjahjanto, D. D.; Turteltaub, S.; Suiker, A. S. J. Continuum Mechanics and Thermodynamics, Vol. 19, Issue 7 https://doi.org/10.1007/s00161-007-0061-x	journal	December 2007
Effects of pressure on the thermal decomposition kinetics, chemical reactivity and phase behavior of RDX Miller, Philip J.; Block, Stanley; Piermarini, Gasper J. Combustion and Flame, Vol. 83, Issue 1-2 https://doi.org/10.1016/0010-2180(91)90211-S	journal	January 1991
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
Investigation of integration algorithms for rate-dependent crystal plasticity using explicit finite element codes Dumoulin, S.; Hopperstad, O. S.; Berstad, T. Computational Materials Science, Vol. 46, Issue 4 https://doi.org/10.1016/j.commatsci.2009.04.015	journal	October 2009
Effects of crystal plasticity on materials loaded at high pressures and strain rates Becker, R. International Journal of Plasticity, Vol. 20, Issue 11 https://doi.org/10.1016/j.ijplas.2003.09.002	journal	November 2004
A multiscale thermomechanical model for cubic to tetragonal martensitic phase transformations Turteltaub, S.; Suiker, A. S. J. International Journal of Solids and Structures, Vol. 43, Issue 14-15 https://doi.org/10.1016/j.ijsolstr.2005.06.065	journal	July 2006
Modeling the microstructural evolution of metallic polycrystalline materials under localization conditions Bronkhorst, C. A.; Hansen, B. L.; Cerreta, E. K. Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 11 https://doi.org/10.1016/j.jmps.2007.03.019	journal	November 2007
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
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
A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine Luscher, D. J.; Addessio, F. L.; Cawkwell, M. J. Journal of the Mechanics and Physics of Solids, Vol. 98 https://doi.org/10.1016/j.jmps.2016.09.005	journal	January 2017
Shock Wave-Induced Phase Transition in RDX Single Crystals Patterson, James E.; Dreger, Zbigniew A.; Gupta, Yogendra M. The Journal of Physical Chemistry B, Vol. 111, Issue 37 https://doi.org/10.1021/jp079502q	journal	September 2007
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
Simulations of High-Pressure Phases in RDX Munday, Lynn B.; Chung, Peter W.; Rice, Betsy M. The Journal of Physical Chemistry B, Vol. 115, Issue 15 https://doi.org/10.1021/jp112042a	journal	April 2011
Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction Davidson, Alistair J.; Oswald, Iain D. H.; Francis, Duncan J. CrystEngComm, Vol. 10, Issue 2 https://doi.org/10.1039/B715677B	journal	January 2008
Nonlinear anisotropic description for shocked single crystals: Thermoelastic response and pure mode wave propagation Winey, J. M.; Gupta, Y. M. Journal of Applied Physics, Vol. 96, Issue 4 https://doi.org/10.1063/1.1767294	journal	August 2004
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
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
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
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
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
Molecular mechanics modeling of shear and the crystal orientation dependence of the elastic precursor shock strength in pentaerythritol tetranitrate Dick, J. J.; Ritchie, J. P. Journal of Applied Physics, Vol. 76, Issue 5 https://doi.org/10.1063/1.357576	journal	September 1994
Erratum: “Elastic-plastic shock wave profiles in oriented single crystals of cyclotrimethylene trinitramine (RDX) at 2.25 GPa” [J. Appl. Phys. 100, 024908 (2006)] Hooks, Daniel E.; Ramos, Kyle J.; Richard Martinez, A. Journal of Applied Physics, Vol. 109, Issue 8 https://doi.org/10.1063/1.3584774	journal	April 2011
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
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
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 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
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
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
The phase diagram of rdx (hexahydro-1,3,5-trinitro-s-triazine) under hydrostatic pressure Baer, Bruce J.; Oxley, Jimmie; Nicol, Malcolm High Pressure Research, Vol. 2, Issue 2 https://doi.org/10.1080/08957959008201441	journal	February 1990
Crystalline damage growth during martensitic phase transformations Suiker, A. S. J.; Turteltaub, S. Philosophical Magazine, Vol. 87, Issue 32 https://doi.org/10.1080/14786430701601767	journal	October 2007
Transformation-induced plasticity in multiphase steels subjected to thermomechanical loading Tjahjanto†, D. D.; Turteltaub, S.; Suiker, A. S. J. Philosophical Magazine, Vol. 88, Issue 28-29 https://doi.org/10.1080/14786430802438150	journal	October 2008
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
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
Crystal level continuum modelling of phase transformations: the α ↔ epsi transformation in iron Barton, N. R.; Benson, D. J.; Becker, R. Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 5 https://doi.org/10.1088/0965-0393/13/5/006	journal	June 2005
Numerical modelling of transformation-induced damage and plasticity in metals Suiker, Akke S. J.; Turteltaub, Sergio Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 1 https://doi.org/10.1088/0965-0393/15/1/S13	journal	December 2006
Dauphiné twinning in polycrystalline quartz Barton, Nathan R.; Wenk, Hans-Rudolf Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3 https://doi.org/10.1088/0965-0393/15/3/013	journal	April 2007
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
Metastability and dynamics of the shock-induced phase transition in iron Boettger, Jonathan C.; Wallace, Duane C. Physical Review B, Vol. 55, Issue 5 https://doi.org/10.1103/PhysRevB.55.2840	journal	February 1997

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71 CLASSICAL AND QUANTUM MECHANICS
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A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip

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