High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclini

Steele, Brad A.; Stavrou, Elissaios; Prakapenka, Vitali B.; Kroonblawd, Matthew P.; Kuo, I-Feng W.

doi:10.1021/acs.jpca.0c09463

Title: High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclini

Journal Article · Tue Dec 01 00:00:00 EST 2020 · J. Phys. Chem. A

DOI:https://doi.org/10.1021/acs.jpca.0c09463· OSTI ID:1765253

Steele, Brad A.; Stavrou, Elissaios; Prakapenka, Vitali B.; Kroonblawd, Matthew P.; Kuo, I-Feng W.

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; DOE-NNSA; National Science Foundation (NSF)

OSTI ID:: 1765253

Journal Information:: J. Phys. Chem. A, Vol. 124, Issue (50)

Country of Publication:: United States

Language:: ENGLISH

References (75)

Constituent properties of HMX needed for mesoscale simulations Menikoff, Ralph; Sewell, Thomas D. Combustion Theory and Modelling, Vol. 6, Issue 1 https://doi.org/10.1088/1364-7830/6/1/306	journal	March 2002
Shock Hugoniot measurements of single-crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) compressed to 83 GPa Marshall, M. C.; Fernandez-Pañella, A.; Myers, T. W. Journal of Applied Physics, Vol. 127, Issue 18 https://doi.org/10.1063/5.0005818	journal	May 2020
Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB Zhao, Puhan; Lee, Sangyup; Sewell, Tommy Propellants, Explosives, Pyrotechnics, Vol. 45, Issue 2 https://doi.org/10.1002/prep.201900382	journal	November 2019
Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic: TATB Wu, Christine J.; Fried, Laurence E. The Journal of Physical Chemistry A, Vol. 104, Issue 27 https://doi.org/10.1021/jp001019r	journal	July 2000
High Explosive Ignition through Chemically Activated Nanoscale Shear Bands Kroonblawd, Matthew P.; Fried, Laurence E. Physical Review Letters, Vol. 124, Issue 20 https://doi.org/10.1103/physrevlett.124.206002	journal	May 2020
Detection of plasticity mechanisms in molecular dynamics: Application to TATB single crystal Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard 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/10.1063/1.5045038	conference	January 2018
π-Stacked Interactions in Explosive Crystals: Buffers against External Mechanical Stimuli Zhang, Chaoyang; Wang, Xiaochuan; Huang, Hui Journal of the American Chemical Society, Vol. 130, Issue 26 https://doi.org/10.1021/ja800712e	journal	July 2008
The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene Cady, H. H.; Larson, A. C. Acta Crystallographica, Vol. 18, Issue 3 https://doi.org/10.1107/s0365110x6500107x	journal	May 1965
Crystal State of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) Undergoing Thermal Cycling Process Sun, Jie; Kang, Bin; Xue, Chao Journal of Energetic Materials, Vol. 28, Issue 3 https://doi.org/10.1080/07370650903401254	journal	June 2010
Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals Kroonblawd, Matthew P.; Sewell, Thomas D. The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4901206	journal	November 2014
First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures Qin, Han; Yan, Bao-Luo; Zhong, Mi Physica B: Condensed Matter, Vol. 552 https://doi.org/10.1016/j.physb.2018.10.003	journal	January 2019
Computational Investigation on the Desensitizing Mechanism of Graphite in Explosives versus Mechanical Stimuli: Compression and Glide Zhang, Chaoyang The Journal of Physical Chemistry B, Vol. 111, Issue 22 https://doi.org/10.1021/jp070918d	journal	June 2007
Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) Mathew, Nithin; Sewell, Thomas D. Philosophical Magazine, Vol. 95, Issue 4 https://doi.org/10.1080/14786435.2015.1006706	journal	January 2015
Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard The Journal of Physical Chemistry C, Vol. 121, Issue 13 https://doi.org/10.1021/acs.jpcc.6b11576	journal	March 2017
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/s0021889811038970	journal	October 2011
Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction Stevens, Lewis L.; Velisavljevic, Nenad; Hooks, Daniel E. Propellants, Explosives, Pyrotechnics, Vol. 33, Issue 4 https://doi.org/10.1002/prep.200700270	journal	August 2008
Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa Plisson, Thomas; Pineau, Nicolas; Weck, Gunnar Journal of Applied Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.4997851	journal	December 2017
Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN) Byrd, Edward F. C.; Rice, Betsy M. The Journal of Physical Chemistry C, Vol. 111, Issue 6 https://doi.org/10.1021/jp0617930	journal	February 2007
Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure Manaa, M. Riad; Fried, Laurence E. The Journal of Physical Chemistry C, Vol. 116, Issue 3 https://doi.org/10.1021/jp205920n	journal	November 2011
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) Sorescu, Dan C.; Rice, Betsy M. The Journal of Physical Chemistry C, Vol. 114, Issue 14 https://doi.org/10.1021/jp100379a	journal	March 2010
Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction Budzevich, M. M.; Landerville, A. C.; Conroy, M. W. Journal of Applied Physics, Vol. 107, Issue 11 https://doi.org/10.1063/1.3361407	journal	June 2010
Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections Landerville, A. C.; Conroy, M. W.; Budzevich, M. M. Applied Physics Letters, Vol. 97, Issue 25 https://doi.org/10.1063/1.3526754	journal	December 2010
Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory Taylor, DeCarlos E. The Journal of Physical Chemistry A, Vol. 117, Issue 16 https://doi.org/10.1021/jp4005289	journal	April 2013
Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations Fedorov, Igor A.; Zhuravlev, Yuriy N. Chemical Physics, Vol. 436-437 https://doi.org/10.1016/j.chemphys.2014.03.013	journal	June 2014
Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory Landerville, Aaron C.; Oleynik, Ivan I. SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.4971541	conference	January 2017
“Stubborn” triaminotrinitrobenzene: Unusually high chemical stability of a molecular solid to 150 GPa Davidson, Alistair J.; Dias, Ranga P.; Dattelbaum, Dana M. The Journal of Chemical Physics, Vol. 135, Issue 17 https://doi.org/10.1063/1.3658385	journal	November 2011
Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion Kolb, John R.; Rizzo, H. F. Propellants, Explosives, Pyrotechnics, Vol. 4, Issue 1 https://doi.org/10.1002/prep.19790040104	journal	March 1979
Use of Electron Diffraction and High-Resolution Imaging To Explain Why the Non-dipolar 1,3,5-Triamino-2,4,6-trinitrobenzene Displays Strong Powder Second Harmonic Generation Efficiency Voigt-Martin, Ingrid G.; Li, Gao; Yakimanski, Alexander A. The Journal of Physical Chemistry A, Vol. 101, Issue 39 https://doi.org/10.1021/jp970193l	journal	September 1997
The crystal structure of 1,3,5-triammo-2,4,6-trimtrobenzene Filippini, G.; Gavezzotti, A. Chemical Physics Letters, Vol. 231, Issue 1 https://doi.org/10.1016/0009-2614(94)01218-0	journal	December 1994
Infrared study of 1,3,5-triamino-2,4,6-trinitrobenzene under high pressure Pravica, Michael; Yulga, Brian; Liu, Zhenxian Physical Review B, Vol. 76, Issue 6 https://doi.org/10.1103/physrevb.76.064102	journal	August 2007
Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) Steele, Brad A.; Clarke, Samantha M.; Kroonblawd, Matthew P. Applied Physics Letters, Vol. 114, Issue 19 https://doi.org/10.1063/1.5091947	journal	May 2019
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478401	journal	March 1999
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions Goerigk, Lars; Grimme, Stefan Physical Chemistry Chemical Physics, Vol. 13, Issue 14 https://doi.org/10.1039/c0cp02984j	journal	January 2011
Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory Rykounov, A. A. Journal of Applied Physics, Vol. 117, Issue 21 https://doi.org/10.1063/1.4921815	journal	June 2015
Predicting the binding energies of H-bonded complexes: A comparative DFT study Tuma, Christian; Daniel Boese, A.; Handy, Nicholas C. Physical Chemistry Chemical Physics, Vol. 1, Issue 17 https://doi.org/10.1039/a904357h	journal	January 1999
On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality Ireta, Joel; Neugebauer, Jörg; Scheffler, Matthias The Journal of Physical Chemistry A, Vol. 108, Issue 26 https://doi.org/10.1021/jp0377073	journal	July 2004
Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals ^† Todorova, Teodora; Seitsonen, Ari P.; Hutter, Jürg The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp055127v	journal	March 2006
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias The Journal of Chemical Physics, Vol. 127, Issue 18 https://doi.org/10.1063/1.2790009	journal	November 2007
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea Erba, Alessandro; Maul, Jefferson; Civalleri, Bartolomeo Chemical Communications, Vol. 52, Issue 9 https://doi.org/10.1039/c5cc08982d	journal	January 2016
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
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/physrev.136.b864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
cp2k: atomistic simulations of condensed matter systems Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1159	journal	June 2013
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
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
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/physrevb.54.1703	journal	July 1996
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
First-principles phonon calculations of thermal expansion in ${Ti}_{3} {SiC}_{2}$ , ${Ti}_{3} {AlC}_{2}$ , and ${Ti}_{3} {GeC}_{2}$ Togo, Atsushi; Chaput, Laurent; Tanaka, Isao Physical Review B, Vol. 81, Issue 17 https://doi.org/10.1103/physrevb.81.174301	journal	May 2010
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
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
The vibrational, thermodynamic and mechanical properties of four types HMX based on the first-principles study Qin, Han; Zeng, Wei; Liu, Fu-Sheng Journal of Energetic Materials https://doi.org/10.1080/07370652.2020.1762799	journal	May 2020
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature Bedrov, Dmitry; Borodin, Oleg; Smith, Grant D. The Journal of Chemical Physics, Vol. 131, Issue 22 https://doi.org/10.1063/1.3264972	journal	December 2009
Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) Kroonblawd, Matthew P.; Sewell, Thomas D. The Journal of Chemical Physics, Vol. 139, Issue 7 https://doi.org/10.1063/1.4816667	journal	August 2013
Anisotropy in surface-initiated melting of the triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene: A molecular dynamics study Mathew, N.; Sewell, Thomas D.; Thompson, Donald L. The Journal of Chemical Physics, Vol. 143, Issue 9 https://doi.org/10.1063/1.4929806	journal	September 2015
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations Andersen, Hans C. Journal of Computational Physics, Vol. 52, Issue 1 https://doi.org/10.1016/0021-9991(83)90014-1	journal	October 1983
Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation Wolf, D.; Keblinski, P.; Phillpot, S. R. The Journal of Chemical Physics, Vol. 110, Issue 17 https://doi.org/10.1063/1.478738	journal	May 1999
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/physreva.31.1695	journal	March 1985
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
Ruby under pressure Syassen, K. High Pressure Research, Vol. 28, Issue 2 https://doi.org/10.1080/08957950802235640	journal	June 2008
High temperature and high pressure equation of state of gold Matsui, Masanori Journal of Physics: Conference Series, Vol. 215 https://doi.org/10.1088/1742-6596/215/1/012197	journal	March 2010
Multichannel collimator for structural investigation of liquids and amorphous materials at high pressures and temperatures Mezouar, M.; Faure, P.; Crichton, W. Review of Scientific Instruments, Vol. 73, Issue 10 https://doi.org/10.1063/1.1505104	journal	October 2002
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium Prakapenka, V. B.; Kubo, A.; Kuznetsov, A. High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802050718	journal	September 2008
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration Prescher, Clemens; Prakapenka, Vitali B. High Pressure Research, Vol. 35, Issue 3 https://doi.org/10.1080/08957959.2015.1059835	journal	May 2015
POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns Kraus, W.; Nolze, G. Journal of Applied Crystallography, Vol. 29, Issue 3, p. 301-303 https://doi.org/10.1107/s0021889895014920	journal	June 1996
Powder pattern indexing with the dichotomy method Boultif, Ali; Louër, Daniel Journal of Applied Crystallography, Vol. 37, Issue 5 https://doi.org/10.1107/s0021889804014876	journal	September 2004
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K Birch, Francis Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268 https://doi.org/10.1029/jb083ib03p01257	journal	January 1978
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Nanoindentation of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene: A Molecular Dynamics Study Mathew, Nithin; Sewell, Thomas D. The Journal of Physical Chemistry C, Vol. 120, Issue 15 https://doi.org/10.1021/acs.jpcc.6b01103	journal	April 2016

Similar Records

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

Journal Article · Wed Dec 02 00:00:00 EST 2020 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1765253

Steele, Brad A.; Stavrou, Elissaios; Prakapenka, Vitali B.; +2 more

Infrared Study of 1,3,5-triamino-2,4,6-trinitrobenzene Under High Pressure

Journal Article · Mon Jan 01 00:00:00 EST 2007 · Physical Review B: Condensed Matter and Materials Physics · OSTI ID:1765253

Pravica, M; Yulga, B; Liu, Z; +1 more

High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory · OSTI ID:1765253

Pravica, M; Yulga, B; Tkachev, S; +1 more

Title: High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclini

Citation Formats

References (75)

Similar Records

Related Subjects