A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip
Abstract
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, whichmore »
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1369176
- Report Number(s):
- LA-UR-16-28974
Journal ID: ISSN 0021-8979
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 18; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; RDX, crystal plasticity, phase transformation, impact loading
Citation Formats
Addessio, Francis L., Luscher, Darby Jon, Cawkwell, Marc Jon, and Ramos, Kyle James. A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip. United States: N. p., 2017.
Web. doi:10.1063/1.4983009.
Addessio, Francis L., Luscher, Darby Jon, Cawkwell, Marc Jon, & Ramos, Kyle James. A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip. United States. https://doi.org/10.1063/1.4983009
Addessio, Francis L., Luscher, Darby Jon, Cawkwell, Marc Jon, and Ramos, Kyle James. Sun .
"A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip". United States. https://doi.org/10.1063/1.4983009. https://www.osti.gov/servlets/purl/1369176.
@article{osti_1369176,
title = {A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip},
author = {Addessio, Francis L. and Luscher, Darby Jon and Cawkwell, Marc Jon and Ramos, Kyle James},
abstractNote = {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.},
doi = {10.1063/1.4983009},
journal = {Journal of Applied Physics},
number = 18,
volume = 121,
place = {United States},
year = {Sun May 14 00:00:00 EDT 2017},
month = {Sun May 14 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Elastic-plastic behavior of cyclotrimethylene trinitramine single crystals under spherical indentation: Modeling and simulation
journal, March 2012
- Clayton, J. D.; Becker, R.
- Journal of Applied Physics, Vol. 111, Issue 6
Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study
journal, August 2014
- Taylor, DeCarlos E.
- Journal of Applied Physics, Vol. 116, Issue 5
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading
journal, March 2010
- Cawkwell, M. J.; Ramos, K. J.; Hooks, D. E.
- Journal of Applied Physics, Vol. 107, Issue 6
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
Equations of state for the α and γ polymorphs of cyclotrimethylene trinitramine
journal, May 2016
- Cawkwell, M. J.; Luscher, D. J.; Addessio, F. L.
- Journal of Applied Physics, Vol. 119, Issue 18
Phase Diagram of Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals at High Pressures and Temperatures
journal, August 2010
- Dreger, Zbigniew A.; Gupta, Yogendra M.
- The Journal of Physical Chemistry A, Vol. 114, Issue 31
Metastability and dynamics of the shock-induced phase transition in iron
journal, February 1997
- Boettger, Jonathan C.; Wallace, Duane C.
- Physical Review B, Vol. 55, Issue 5
On the numerical implementation of 3D rate-dependent single crystal plasticity formulations
journal, January 2005
- Ling, Xianwu; Horstemeyer, M. F.; Potirniche, G. P.
- International Journal for Numerical Methods in Engineering, Vol. 63, Issue 4
Crystallographically based model for transformation-induced plasticity in multiphase carbon steels
journal, December 2007
- Tjahjanto, D. D.; Turteltaub, S.; Suiker, A. S. J.
- Continuum Mechanics and Thermodynamics, Vol. 19, Issue 7
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
Shock Wave-Induced Phase Transition in RDX Single Crystals
journal, September 2007
- Patterson, James E.; Dreger, Zbigniew A.; Gupta, Yogendra M.
- The Journal of Physical Chemistry B, Vol. 111, Issue 37
Crystal level continuum modelling of phase transformations: the α ↔ epsi transformation in iron
journal, June 2005
- Barton, N. R.; Benson, D. J.; Becker, R.
- Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 5
Molecular mechanics modeling of shear and the crystal orientation dependence of the elastic precursor shock strength in pentaerythritol tetranitrate
journal, September 1994
- Dick, J. J.; Ritchie, J. P.
- Journal of Applied Physics, Vol. 76, Issue 5
Simulations of High-Pressure Phases in RDX
journal, April 2011
- Munday, Lynn B.; Chung, Peter W.; Rice, Betsy M.
- The Journal of Physical Chemistry B, Vol. 115, Issue 15
Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal
journal, May 2015
- Austin, Ryan A.; Barton, Nathan R.; Reaugh, John E.
- Journal of Applied Physics, Vol. 117, Issue 18
The phase diagram of rdx (hexahydro-1,3,5-trinitro-s-triazine) under hydrostatic pressure
journal, February 1990
- Baer, Bruce J.; Oxley, Jimmie; Nicol, Malcolm
- High Pressure Research, Vol. 2, Issue 2
Crystalline damage growth during martensitic phase transformations
journal, October 2007
- Suiker, A. S. J.; Turteltaub, S.
- Philosophical Magazine, Vol. 87, Issue 32
Direct observation of plasticity and quantitative hardness measurements in single crystal cyclotrimethylene trinitramine by nanoindentation
journal, September 2009
- Ramos, Kyle J.; Hooks, Daniel E.; Bahr, David F.
- Philosophical Magazine, Vol. 89, Issue 27
Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction
journal, January 2008
- Davidson, Alistair J.; Oswald, Iain D. H.; Francis, Duncan J.
- CrystEngComm, Vol. 10, Issue 2
A fully anisotropic single crystal model for high strain rate loading conditions with an application to α-RDX
journal, March 2014
- De, Suvranu; Zamiri, Amir R.
- Journal of the Mechanics and Physics of Solids, Vol. 64
Dauphiné twinning in polycrystalline quartz
journal, April 2007
- Barton, Nathan R.; Wenk, Hans-Rudolf
- Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3
On analysis of the elasto-viscoplastic response of single crystals with anisotropic damage: constitutive modelling and computational aspects
journal, September 2004
- Lu, Feng; Guang, Zhang; Ke-shi, Zhang
- International Journal for Numerical Methods in Engineering, Vol. 61, Issue 3
Investigation of integration algorithms for rate-dependent crystal plasticity using explicit finite element codes
journal, October 2009
- Dumoulin, S.; Hopperstad, O. S.; Berstad, T.
- Computational Materials Science, Vol. 46, Issue 4
Defect and surface asperity dependent yield during contact loading of an organic molecular single crystal
journal, March 2011
- Ramos, K. J.; Bahr, D. F.; Hooks, D. E.
- Philosophical Magazine, Vol. 91, Issue 7-9
Nonlinear anisotropic description for shocked single crystals: Thermoelastic response and pure mode wave propagation
journal, August 2004
- Winey, J. M.; Gupta, Y. M.
- Journal of Applied Physics, Vol. 96, Issue 4
A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine
journal, January 2017
- Luscher, D. J.; Addessio, F. L.; Cawkwell, M. J.
- Journal of the Mechanics and Physics of Solids, Vol. 98
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
A multiscale thermomechanical model for cubic to tetragonal martensitic phase transformations
journal, July 2006
- Turteltaub, S.; Suiker, A. S. J.
- International Journal of Solids and Structures, Vol. 43, Issue 14-15
Crystallographic texture evolution in bulk deformation processing of FCC metals
journal, January 1992
- Kalidindi, S. R.; Bronkhorst, C. A.; Anand, L.
- Journal of the Mechanics and Physics of Solids, Vol. 40, Issue 3
Modeling the microstructural evolution of metallic polycrystalline materials under localization conditions
journal, November 2007
- Bronkhorst, C. A.; Hansen, B. L.; Cerreta, E. K.
- Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 11
Effects of pressure on the thermal decomposition kinetics, chemical reactivity and phase behavior of RDX
journal, January 1991
- Miller, Philip J.; Block, Stanley; Piermarini, Gasper J.
- Combustion and Flame, Vol. 83, Issue 1-2
Erratum: “Elastic-plastic shock wave profiles in oriented single crystals of cyclotrimethylene trinitramine (RDX) at 2.25 GPa” [J. Appl. Phys. 100, 024908 (2006)]
journal, April 2011
- Hooks, Daniel E.; Ramos, Kyle J.; Richard Martinez, A.
- Journal of Applied Physics, Vol. 109, Issue 8
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
Computational modelling of plasticity induced by martensitic phase transformations
journal, January 2005
- Suiker, Akke S. J.; Turteltaub, Sergio
- International Journal for Numerical Methods in Engineering, Vol. 63, Issue 12
Transformation-induced plasticity in multiphase steels subjected to thermomechanical loading
journal, October 2008
- Tjahjanto†, D. D.; Turteltaub, S.; Suiker, A. S. J.
- Philosophical Magazine, Vol. 88, Issue 28-29
Monte Carlo calculations of the elastic moduli and pressure-volume-temperature equation of state for hexahydro-1,3,5-trinitro-1,3,5-triazine
journal, July 2000
- Sewell, Thomas D.; Bennett, Carl M.
- Journal of Applied Physics, Vol. 88, Issue 1
Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals
journal, September 2010
- Ramos, K. J.; Hooks, D. E.; Sewell, Thomas D.
- Journal of Applied Physics, Vol. 108, Issue 6
Numerical modelling of transformation-induced damage and plasticity in metals
journal, December 2006
- Suiker, Akke S. J.; Turteltaub, Sergio
- Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 1
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
Elastic-plastic shock wave profiles in oriented single crystals of cyclotrimethylene trinitramine (RDX) at 2.25GPa
journal, July 2006
- Hooks, Daniel E.; Ramos, Kyle J.; Martinez, A. Richard
- Journal of Applied Physics, Vol. 100, Issue 2
The elastic tensor of single crystal RDX determined by Brillouin spectroscopy
journal, November 2014
- Bolme, C. A.; Ramos, K. J.
- Journal of Applied Physics, Vol. 116, Issue 18
Works referencing / citing this record:
Shock temperature dependent rate law for plastic bonded explosives
journal, April 2018
- Aslam, Tariq D.
- Journal of Applied Physics, Vol. 123, Issue 14
Bayesian calibration of strength parameters using hydrocode simulations of symmetric impact shock experiments of Al-5083
journal, November 2018
- Walters, David J.; Biswas, Ayan; Lawrence, Earl C.
- Journal of Applied Physics, Vol. 124, Issue 20
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