Complete Equations of State for Cyclotetramethylene Tetranitramine

Cawkwell, Marc Jon; Zecevic, Milovan; Luscher, Darby Jon; Ramos, Kyle James

doi:10.1002/prep.202000274

Complete Equations of State for Cyclotetramethylene Tetranitramine

Journal Article · Mon Mar 01 00:00:00 EST 2021 · Propellants, Explosives, Pyrotechnics

DOI:https://doi.org/10.1002/prep.202000274· OSTI ID:1868269

^[1]; ^[1]; ^[1]; ^[1]

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

Complete equations of state for the volumetric deformation of the β-polymorph of cyclotetramethylene tetranitramine (β-HMX) have been derived from its Helmholtz free energy. Dispersion-corrected density functional theory calculations were used to compute the dependence of the frequencies of the vibrational normal modes on specific volume. Here, the normal mode frequencies were used directly to generate both a tabular equation of state and an approximate model where the sum over normal mode frequencies is replaced by a set of five Debye models.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: LDRD; USDOE

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1868269

Alternate ID(s):: OSTI ID: 1804810

Report Number(s):: LA-UR-20-27725

Journal Information:: Propellants, Explosives, Pyrotechnics, Journal Name: Propellants, Explosives, Pyrotechnics Journal Issue: 5 Vol. 46; ISSN 0721-3115

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (38)

Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Physicochemical Parameters of Nitramines Influencing Shock Sensitivity van?der?Heijden, Antoine?E. ?D. ?M.; Bouma, Richard?H. ?B.; van?der?Steen, Albert?C. Propellants, Explosives, Pyrotechnics, Vol. 29, Issue 5 https://doi.org/10.1002/prep.200400058	journal	October 2004
Relationship Between RDX Properties and Sensitivity Doherty, Ruth M.; Watt, Duncan S. Propellants, Explosives, Pyrotechnics, Vol. 33, Issue 1 https://doi.org/10.1002/prep.200800201	journal	February 2008
Void Collapse in Shocked ‐HMX Single Crystals: Simulations and Experiments Duarte, Camilo A.; Hamed, Ahmed; Drake, Jonathan D. Propellants, Explosives, Pyrotechnics, Vol. 45, Issue 2 https://doi.org/10.1002/prep.201900251	journal	January 2020
Thermal Expansion of HMX Deschamps, Jeffrey R.; Frisch, Mark; Parrish, Damon Journal of Chemical Crystallography, Vol. 41, Issue 7 https://doi.org/10.1007/s10870-011-0026-6	journal	February 2011
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
ElaStic: A tool for calculating second-order elastic constants from first principles Golesorkhtabar, Rostam; Pavone, Pasquale; Spitaler, Jürgen Computer Physics Communications, Vol. 184, Issue 8 https://doi.org/10.1016/j.cpc.2013.03.010	journal	August 2013
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
Free Energy Based Equation of State for Pentaerythritol Tetranitrate Cawkwell, M. J.; Montgomery, D. S.; Ramos, K. J. The Journal of Physical Chemistry A, Vol. 121, Issue 1 https://doi.org/10.1021/acs.jpca.6b09284	journal	December 2016
Ab Initio Equation of State of the Organic Molecular Crystal: β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Zerilli, Frank J.; Kuklja, Maija M. The Journal of Physical Chemistry A, Vol. 114, Issue 16 https://doi.org/10.1021/jp911767q	journal	April 2010
Complete Equation of State for β-HMX and Implications for Initiation Sewell, Thomas D. 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/10.1063/1.1780207	conference	January 2004
Determination of second-order elastic constants of cyclotetramethylene tetranitramine (β-HMX) using impulsive stimulated thermal scattering Sun, B.; Winey, J. M.; Gupta, Y. M. Journal of Applied Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.3211927	journal	September 2009
Vibrational and thermodynamic properties of β-HMX: A first-principles investigation Wu, Zhongqing; Kalia, Rajiv K.; Nakano, Aiichiro The Journal of Chemical Physics, Vol. 134, Issue 20 https://doi.org/10.1063/1.3587135	journal	May 2011
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2 Ravindran, P.; Fast, Lars; Korzhavyi, P. A. Journal of Applied Physics, Vol. 84, Issue 9 https://doi.org/10.1063/1.368733	journal	November 1998
Temperature measurements and an improved equation of state for shocked liquid benzene Lacina, D.; Gupta, Y. M. The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4803138	journal	May 2013
Equation of state, phase transition, decomposition of β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) at high pressures Yoo, Choong-Shik; Cynn, Hyunchae The Journal of Chemical Physics, Vol. 111, Issue 22 https://doi.org/10.1063/1.480341	journal	December 1999
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
A single-crystal model for the high-strain rate deformation of cyclotrimethylene trinitramine including phase transformations and plastic slip Addessio, F. L.; Luscher, D. J.; Cawkwell, M. J. Journal of Applied Physics, Vol. 121, Issue 18 https://doi.org/10.1063/1.4983009	journal	May 2017
Understanding the shock and detonation response of high explosives at the continuum and meso scales Handley, C. A.; Lambourn, B. D.; Whitworth, N. J. Applied Physics Reviews, Vol. 5, Issue 1 https://doi.org/10.1063/1.5005997	journal	March 2018
Temperature of shocked plastic bonded explosive PBX 9502 measured with spontaneous Stokes/anti-Stokes Raman McGrane, Shawn D.; Aslam, Tariq D.; Pierce, Timothy H. Journal of Applied Physics, Vol. 123, Issue 4 https://doi.org/10.1063/1.5016287	journal	January 2018
The effect of crystal anisotropy and plastic response on the dynamic fracture of energetic materials Grilli, Nicolò; Koslowski, Marisol Journal of Applied Physics, Vol. 126, Issue 15 https://doi.org/10.1063/1.5109761	journal	October 2019
Characterizing grain-size effects in the shock heating of idealized PBXs Mohan, Nisha; Cawkwell, M. J.; Addessio, F. L. SHOCK COMPRESSION OF CONDENSED MATTER - 2019: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/12.0000794	conference	January 2020
Sensitivity of run-to-detonation distance in practical explosives Gambino, James Rosario; Kapila, Ashwani Kumar; Schwendeman, Donald William Combustion Theory and Modelling, Vol. 20, Issue 6 https://doi.org/10.1080/13647830.2016.1253872	journal	November 2016
Detonation waves in PBX 9501 Menikoff, R. Combustion Theory and Modelling, Vol. 10, Issue 6, p. 1003-1021 https://doi.org/10.1080/13647830600851754	journal	December 2006
A universal equation of state for solids Vinet, P.; Ferrante, J.; Smith, J. R. Journal of Physics C: Solid State Physics, Vol. 19, Issue 20 https://doi.org/10.1088/0022-3719/19/20/001	journal	July 1986
Phase changes and the equation of state of Zr Greeff, C. W. Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 7 https://doi.org/10.1088/0965-0393/13/7/001	journal	August 2005
Molecular dynamics of detonation. I. Equation of state and Hugoniot curve for a simple reactive fluid Erpenbeck, Jerome J. Physical Review A, Vol. 46, Issue 10 https://doi.org/10.1103/PhysRevA.46.6406	journal	November 1992
Lattice dynamics and the high-pressure equation of state of Au Greeff, Carl W.; Graf, Matthias J. Physical Review B, Vol. 69, Issue 5 https://doi.org/10.1103/PhysRevB.69.054107	journal	February 2004
Constant-stress Hugoniostat method for following the dynamical evolution of shocked matter Ravelo, R.; Holian, B.; Germann, T. Physical Review B, Vol. 70, Issue 1 https://doi.org/10.1103/PhysRevB.70.014103	journal	July 2004
Uniaxial Hugoniostat: A method for atomistic simulations of shocked materials Maillet, J. -B.; Mareschal, M.; Soulard, L. Physical Review E, Vol. 63, Issue 1 https://doi.org/10.1103/PhysRevE.63.016121	journal	December 2000
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
A Method for Tractable Dynamical Studies of Single and Double Shock Compression Reed, Evan J.; Fried, Laurence E.; Joannopoulos, J. D. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.235503	journal	June 2003
Initiation and Growth of Explosion in Liquids and Solids Bowden, F. P.; Yoffe, A. D.; Hudson, George E. American Journal of Physics, Vol. 20, Issue 4 https://doi.org/10.1119/1.1933188	journal	April 1952
Plasticity Induced by Shock Waves in Nonequilibrium Molecular-Dynamics Simulations Holian, B. L. Science, Vol. 280, Issue 5372 https://doi.org/10.1126/science.280.5372.2085	journal	June 1998
LASL Explosive Property Data Gibbs, Terry R.; Popolato, Alphonse https://doi.org/10.1525/9780520313743	book	December 1980
Specific heat and thermal conductivity of explosives, mixtures, and plastic-bonded explosives determined experimentally Baytos, J. F. https://doi.org/10.2172/5913065	report	September 1979
Unified Approach for Meso-Informed Burn Models in Shocked Energetic Materials Udaykumar, H. S.; Sen, Oishik; Lee, Sangyup Journal of Propulsion and Power, Vol. 36, Issue 5 https://doi.org/10.2514/1.B37810	journal	September 2020

Similar Records

Crystal plasticity including a phase-field deformation twinning model for the high-rate deformation of cyclotetramethylene tetranitramine

Journal Article · Tue Mar 22 20:00:00 EDT 2022 · Journal of the Mechanics and Physics of Solids · OSTI ID:1861299

Equations of state for the α and γ polymorphs of cyclotrimethylene trinitramine

Journal Article · Thu May 12 20:00:00 EDT 2016 · Journal of Applied Physics · OSTI ID:1498045

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Complete Equations of State for Cyclotetramethylene Tetranitramine

Citation Formats

References (38)

Similar Records

Related Subjects