skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. 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. doi: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. doi: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 = {2017},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

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
  • DOI: 10.1063/1.3695392

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
  • DOI: 10.1063/1.3305630

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

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
  • DOI: 10.1063/1.4948673

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
  • DOI: 10.1021/jp105226s

Metastability and dynamics of the shock-induced phase transition in iron
journal, February 1997


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
  • DOI: 10.1002/nme.1289

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
  • DOI: 10.1007/s00161-007-0061-x

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

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
  • DOI: 10.1021/jp079502q

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
  • DOI: 10.1088/0965-0393/13/5/006

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
  • DOI: 10.1021/jp112042a

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
  • DOI: 10.1063/1.4918538

The phase diagram of rdx (hexahydro-1,3,5-trinitro-s-triazine) under hydrostatic pressure
journal, February 1990


Direct observation of plasticity and quantitative hardness measurements in single crystal cyclotrimethylene trinitramine by nanoindentation
journal, September 2009


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
  • DOI: 10.1039/B715677B

A fully anisotropic single crystal model for high strain rate loading conditions with an application to α-RDX
journal, March 2014


Investigation of integration algorithms for rate-dependent crystal plasticity using explicit finite element codes
journal, October 2009


Defect and surface asperity dependent yield during contact loading of an organic molecular single crystal
journal, March 2011


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
  • DOI: 10.1063/1.1767294

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
  • DOI: 10.1016/j.jmps.2016.09.005

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

A multiscale thermomechanical model for cubic to tetragonal martensitic phase transformations
journal, July 2006


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
  • DOI: 10.1016/0022-5096(92)80003-9

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
  • DOI: 10.1016/j.jmps.2007.03.019

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

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
  • DOI: 10.1063/1.373628

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


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
  • DOI: 10.1063/1.2214639

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
  • DOI: 10.1063/1.4901461