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Elasticity of crystalline molecular explosives

Journal Article · · Propellants, Explosives, Pyrotechnics
 [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Crystalline molecular explosives are key components of engineered explosive formulations. In precision applications a high degree of consistency and predictability is desired under a range of conditions to a variety of stimuli. Prediction of behaviors from mechanical response and failure to detonation initiation and detonation performance of the material is linked to accurate knowledge of the material structure and first stage of deformation: elasticity. The elastic response of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), and cyclotetramethylene tetranitramine (HMX), including aspects of material and measurement variability, and computational methods are described in detail. Experimental determinations of elastic tensors are compared, and an evaluation of sources of error is presented. Furthermore, computed elastic constants are also compared for these materials and for triaminotrinitrobenzene (TATB), for which there are no measurements.
Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-06NA25396
OSTI ID:
1240414
Alternate ID(s):
OSTI ID: 1786623
Report Number(s):
LA-UR--14-29095
Journal Information:
Propellants, Explosives, Pyrotechnics, Journal Name: Propellants, Explosives, Pyrotechnics Journal Issue: 3 Vol. 40; ISSN 0721-3115
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

References (93)

On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules journal March 2011
System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces journal October 2011
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Relationship Between RDX Properties and Sensitivity journal February 2008
Reduced Sensitivity RDX (RS-RDX) in Pressed Formulations: Respective Effects of Intra-Granular Pores, Extra-Granular Pores and Pore Sizes journal February 2008
Modeling the Anisotropic Deformation Response of β-HMX Molecular Crystals journal May 2011
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Molecular Scattering of Light book January 1968
Adiabatic heating at a dislocation pile-up avalanche journal December 1982
Resonant ultrasound spectroscopic techniques for measurement of the elastic moduli of solids journal January 1993
Theoretical tensile stress in tungsten single crystals by full-potential first-principles calculations journal August 1997
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal April 2005
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions journal October 2011
High Pressure Raman Spectroscopy of Single Crystals of Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) journal April 2007
Polarizable and Nonpolarizable Force Fields for Alkyl Nitrates journal January 2008
Time-Resolved Spectroscopic Measurements of Shock-Wave Induced Decomposition in Cyclotrimethylene Trinitramine (RDX) Crystals: Anisotropic Response journal November 2010
Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals journal February 2011
Simulations of High-Pressure Phases in RDX journal April 2011
Hydrogen Bonding and Molecular Rearrangement in 1,3,5-Triamino-2,4,6-trinitrobenzene under Compression journal October 2011
Intermolecular Potential for the Hexahydro-1,3,5-trinitro-1,3,5- s -triazine Crystal (RDX):  A Crystal Packing, Monte Carlo, and Molecular Dynamics Study journal January 1997
Molecular Packing and NPT-Molecular Dynamics Investigation of the Transferability of the RDX Intermolecular Potential to 2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane journal February 1998
Isothermal−Isobaric Molecular Dynamics Simulations of 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX) Crystals journal August 1998
A Transferable Intermolecular Potential for Nitramine Crystals journal October 1998
Quantum Chemistry Based Force Field for Simulations of HMX journal May 1999
Elasticity of coesite journal March 1977
Initiation of Explosion in AgN3 and β-PbN6 Single Crystals by a Collapsing Bubble journal November 1968
Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction journal January 2008
Structures, Mechanical Properties, Equations of State, and Electronic Properties of β-HMX under Hydrostatic Pressures: A DFT-D2 study journal January 2014
Thermomechanical properties and equation of state for the γ-polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine journal January 2014
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds journal January 2011
Performance of dispersion-corrected density functional theory for the interactions in ionic liquids journal January 2012
Second-order elastic constants for pentaerythritol tetranitrate single crystals journal August 2001
Molecular Dynamics Simulations of HMX Crystal Polymorphs Using a Flexible Molecule Force Field conference January 2002
A molecular dynamics simulation study of elastic properties of HMX journal October 2003
Dispersion corrections to density functionals for water aromatic interactions journal February 2004
Equation of State and the Thermal Dependence of the Elastic Coefficients of Crystalline Argon journal April 1955
Elastic–plastic wave profiles in cyclotetramethylene tetranitramine crystals journal July 2004
Elastic Properties of Molecular Crystals Using Density Functional Calculations
  • Zhao, Jijun
  • SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.1780270
conference January 2004
Isothermal equations of state of beta octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine at high temperatures journal March 2005
The elastic constants and related properties of β-HMX determined by Brillouin scattering journal May 2005
Resonant ultrasound spectroscopy measurement of the elastic constants of cyclotrimethylene trinitramine journal September 2005
The elastic constants and related properties of the energetic material cyclotrimethylene trinitramine (RDX) determined by Brillouin scattering journal January 2006
Elastic-plastic shock wave profiles in oriented single crystals of cyclotrimethylene trinitramine (RDX) at 2.25GPa journal July 2006
Second-order elastic constants of pentaerythritol tetranitrate and cyclotrimethylene trinitramine using impulsive stimulated thermal scattering journal January 2008
Determination of second-order elastic constants of cyclotetramethylene tetranitramine (β-HMX) using impulsive stimulated thermal scattering journal September 2009
A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature journal December 2009
Polymorphic transitions in single crystals: A new molecular dynamics method journal December 1981
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading journal March 2010
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
A comparative evaluation of elasticity in pentaerythritol tetranitrate using Brillouin scattering and resonant ultrasound spectroscopy journal September 2010
Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals journal September 2010
Anomalous shock initiation of detonation in pentaerythritol tetranitrate crystals journal January 1997
Photoacoustic determination of the speed of sound in single crystal cyclotrimethylene trinitramine at acoustic frequencies from 0.5 to 15 GHz journal December 2011
Accurate prediction of second-order elastic constants from first principles: PETN and TATB
  • Valenzano, Loredana; Slough, William J.; Perger, Warren
  • SHOCK COMPRESSION OF CONDENSED MATTER - 2011: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.3686493
conference January 2012
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2 journal November 1998
Ultrafast, high resolution, phase contrast imaging of impact response with synchrotron radiation 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 journal July 2000
Laser induced phonons: A probe of intermolecular interactions in molecular solids journal May 1980
Strain fluctuations and elastic constants journal March 1982
Crystal orientation dependence of elastic precursor strength in pentaerythritol tetranitrate conference January 1994
Perspective on density functional theory journal April 2012
Gas gun shock experiments with single-pulse x-ray phase contrast imaging and diffraction at the Advanced Photon Source journal July 2012
Perspective: Fifty years of density-functional theory in chemical physics journal May 2014
Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study journal August 2014
The elastic tensor of single crystal RDX determined by Brillouin spectroscopy journal November 2014
Effect of crystal orientation on shock initiation sensitivity of pentaerythritol tetranitrate explosive journal May 1984
A simple model of atomic interactions in noble metals based explicitly on electronic structure journal July 2001
Atomic structure of (111) twist grain boundaries in f.c.c metals journal February 1990
Fitting forms for isothermal data journal October 2001
Comparison of constitutive models for plastic-bonded explosives journal December 2007
Theoretical study of phonon density of states, thermodynamic properties and phase transitions for HMX journal June 2014
Defect evolution and pore collapse in crystalline energetic materials journal February 2009
Numerical and experimental study of the plasticity of HMX during a reverse edge-on impact test journal April 2013
Self-consistent modeling of the influence of texture on thermal expansion in polycrystalline TATB journal September 2014
Temperature dependence of the elastic constants of Ni: reliability of EAM in predicting thermal properties journal July 1997
Constituent properties of HMX needed for mesoscale simulations journal March 2002
In situ investigation of the dynamic response of energetic materials using IMPULSE at the Advanced Photon Source journal May 2014
Interatomic Forces in Condensed Matter book October 2003
A quantum mechanical calculation of the elastic constants of monovalent metals journal February 1936
Hot spots on rubbing surfaces and the detonation of explosives by friction
  • Bowden, Frank Philip; Stone, M. A.; Tudor, G. K.
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 188, Issue 1014, p. 329-349 https://doi.org/10.1098/rspa.1947.0012
journal February 1947
Second-order elastic constants for the Lennard-Jones solid journal April 1984
Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations journal May 1990
Separable dual-space Gaussian pseudopotentials journal July 1996
First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate journal March 2008
Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations journal July 2008
Generalized Gradient Approximation Made Simple journal October 1996
The Riemann problem for fluid flow of real materials journal January 1989
The crystal structure of cyclotrimethylenetrinitramine journal September 1972
Pentaerythritol tetranitrate II: its crystal structure and transformation to PETN I; an algorithm for refinement of crystal structures with poor data journal July 1975
Elastic and thermoelastic properties of selected organic crystals: acenaphthene, trans-azobenzene, benzophenone, tolane, trans-stilbene, dibenzyl, diphenyl sulfone, 2,2´-biphenol, urea, melamine, hexogen, succinimide, pentaerythritol, urotropine, malonic acid, dimethyl malonic acid, maleic acid, hippuric acid, aluminium acetylacetonate, iron acetylacetonate, and tetraphenyl silicon journal January 2001
Comparison of Deformation and Shock Reactivity for Single Crystals of RDX and Ammonium Perchlorate journal January 1992
A course of lectures on natural philosophy and the mechanical arts book January 1845

Cited By (6)

In Situ Imaging during Compression of Plastic Bonded Explosives for Damage Modeling journal June 2017
The pressure effects and vibrational properties of energetic material: Hexahydro-1,3,5-trinitro-1,3,5-triazine ( α -RDX) journal March 2019
Importance of microstructural features in mechanical response of cast-cured HMX formulations
  • Yeager, John D.; Manner, Virginia W.; Stull, Jamie A.
  • SHOCK COMPRESSION OF CONDENSED MATTER - 2017: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.5044842
conference 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
Dislocations in molecular crystals journal July 2018
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

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