Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Steele, Brad A.; Clarke, Samantha M.; Kroonblawd, Matthew P.; Kuo, I-Feng W.; Pagoria, Philip. F.; Tkachev, Sergey N.; Smith, Jesse S.; Bastea, Sorin; Fried, Laurence E.; Zaug, Joseph M.; Stavrou, Elissaios; Tschauner, Oliver

doi:10.1063/1.5091947

Title: Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Authors:

Steele, Brad A. ^[1]; Clarke, Samantha M. ^[1];

^[1]; Kuo, I-Feng W. ^[1]; Pagoria, Philip. F. ^[1]; Tkachev, Sergey N. ^[2];

^[3]; Bastea, Sorin ^[1];

^[1];

^[1]; Tschauner, Oliver ^[4]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Chicago, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Univ. of Nevada, Las Vegas, NV (United States)

Publication Date:: Mon May 13 00:00:00 EDT 2019

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Consortium for Materials Properties Research in Earth Sciences (COMPRES)

OSTI Identifier:: 1542135

Alternate Identifier(s):: OSTI ID: 1512346; OSTI ID: 1544966

Report Number(s):: LLNL-JRNL-765599
Journal ID: ISSN 0003-6951; 150430

Grant/Contract Number:: AC02-06CH11357; 18-SI-04; AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Volume: 114; Journal Issue: 19; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; Materials science, Physics - Condensed matter physics, Physics - Solid state physics

Citation Formats


                    Steele, Brad A., Clarke, Samantha M., Kroonblawd, Matthew P., Kuo, I-Feng W., Pagoria, Philip. F., Tkachev, Sergey N., Smith, Jesse S., Bastea, Sorin, Fried, Laurence E., Zaug, Joseph M., Stavrou, Elissaios, and Tschauner, Oliver. Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).  United States: N. p., 2019. 
Web.  doi:10.1063/1.5091947.

Copy to clipboard


                    Steele, Brad A., Clarke, Samantha M., Kroonblawd, Matthew P., Kuo, I-Feng W., Pagoria, Philip. F., Tkachev, Sergey N., Smith, Jesse S., Bastea, Sorin, Fried, Laurence E., Zaug, Joseph M., Stavrou, Elissaios, & Tschauner, Oliver. Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).  United States.  https://doi.org/10.1063/1.5091947

Copy to clipboard


                    Steele, Brad A., Clarke, Samantha M., Kroonblawd, Matthew P., Kuo, I-Feng W., Pagoria, Philip. F., Tkachev, Sergey N., Smith, Jesse S., Bastea, Sorin, Fried, Laurence E., Zaug, Joseph M., Stavrou, Elissaios, and Tschauner, Oliver. Mon .  
"Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)".  United States.  https://doi.org/10.1063/1.5091947.  https://www.osti.gov/servlets/purl/1542135.

Copy to clipboard


                    
@article{osti_1542135,

  title        = {Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)},

  author       = {Steele, Brad A. and Clarke, Samantha M. and Kroonblawd, Matthew P. and Kuo, I-Feng W. and Pagoria, Philip. F. and Tkachev, Sergey N. and Smith, Jesse S. and Bastea, Sorin and Fried, Laurence E. and Zaug, Joseph M. and Stavrou, Elissaios and Tschauner, Oliver},

  abstractNote = {},

  doi          = {10.1063/1.5091947},

  journal      = {Applied Physics Letters},

  number       = 19,

  volume       = 114,

  place        = {United States},

  year         = {Mon May 13 00:00:00 EDT 2019},

  month        = {Mon May 13 00:00:00 EDT 2019}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1063/1.5091947

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 27 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

The unusual stability of TATB (1,3,5-triamino-2,4,6-trinitrobenzene): A review of the scientific literature
report, July 1990

Rice, S. F.; Simpson, R. L.
DOI: 10.2172/6426268

The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene
journal, May 1965

Cady, H. H.; Larson, A. C.
Acta Crystallographica, Vol. 18, Issue 3
DOI: 10.1107/S0365110X6500107X

Shock temperature dependent rate law for plastic bonded explosives
journal, April 2018

Aslam, Tariq D.
Journal of Applied Physics, Vol. 123, Issue 14
DOI: 10.1063/1.5020172

Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure
journal, November 2011

Manaa, M. Riad; Fried, Laurence E.
The Journal of Physical Chemistry C, Vol. 116, Issue 3
DOI: 10.1021/jp205920n

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory
journal, June 2015

Rykounov, A. A.
Journal of Applied Physics, Vol. 117, Issue 21
DOI: 10.1063/1.4921815

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

Bedrov, Dmitry; Borodin, Oleg; Smith, Grant D.
The Journal of Chemical Physics, Vol. 131, Issue 22
DOI: 10.1063/1.3264972

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)
journal, February 2007

Byrd, Edward F. C.; Rice, Betsy M.
The Journal of Physical Chemistry C, Vol. 111, Issue 6
DOI: 10.1021/jp0617930

Comparative DFT- and DFT-D-based molecular dynamics studies of pressure effects in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene at room temperature
journal, January 2014

Wu, Qiong; Zhu, Weihua; Xiao, Heming
RSC Adv., Vol. 4, Issue 95
DOI: 10.1039/C4RA09123J

Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections
journal, December 2010

Landerville, A. C.; Conroy, M. W.; Budzevich, M. M.
Applied Physics Letters, Vol. 97, Issue 25
DOI: 10.1063/1.3526754

First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures
journal, January 2019

Qin, Han; Yan, Bao-Luo; Zhong, Mi
Physica B: Condensed Matter, Vol. 552
DOI: 10.1016/j.physb.2018.10.003

Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction
journal, June 2010

Budzevich, M. M.; Landerville, A. C.; Conroy, M. W.
Journal of Applied Physics, Vol. 107, Issue 11
DOI: 10.1063/1.3361407

Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations
journal, June 2014

Fedorov, Igor A.; Zhuravlev, Yuriy N.
Chemical Physics, Vol. 436-437
DOI: 10.1016/j.chemphys.2014.03.013

Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction
journal, August 2008

Stevens, Lewis L.; Velisavljevic, Nenad; Hooks, Daniel E.
Propellants, Explosives, Pyrotechnics, Vol. 33, Issue 4
DOI: 10.1002/prep.200700270

Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa
journal, December 2017

Plisson, Thomas; Pineau, Nicolas; Weck, Gunnar
Journal of Applied Physics, Vol. 122, Issue 23
DOI: 10.1063/1.4997851

“Stubborn” triaminotrinitrobenzene: Unusually high chemical stability of a molecular solid to 150 GPa
journal, November 2011

Davidson, Alistair J.; Dias, Ranga P.; Dattelbaum, Dana M.
The Journal of Chemical Physics, Vol. 135, Issue 17
DOI: 10.1063/1.3658385

USPEX—Evolutionary crystal structure prediction
journal, December 2006

Glass, Colin W.; Oganov, Artem R.; Hansen, Nikolaus
Computer Physics Communications, Vol. 175, Issue 11-12
DOI: 10.1016/j.cpc.2006.07.020

How to predict very large and complex crystal structures
journal, September 2010

Lyakhov, Andriy O.; Oganov, Artem R.; Valle, Mario
Computer Physics Communications, Vol. 181, Issue 9
DOI: 10.1016/j.cpc.2010.06.007

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

Oganov, Artem R.; Glass, Colin W.
The Journal of Chemical Physics, Vol. 124, Issue 24
DOI: 10.1063/1.2210932

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations
journal, October 2015

Stavrou, Elissaios; Riad Manaa, M.; Zaug, Joseph M.
The Journal of Chemical Physics, Vol. 143, Issue 14
DOI: 10.1063/1.4932683

Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion
journal, March 1979

Kolb, John R.; Rizzo, H. F.
Propellants, Explosives, Pyrotechnics, Vol. 4, Issue 1
DOI: 10.1002/prep.19790040104

Second-harmonic generation from non-dipolar non-centrosymmetric aromatic charge-transfer molecules
journal, September 1990

Ledoux, I.; Zyss, J.; Siegel, J. S.
Chemical Physics Letters, Vol. 172, Issue 6
DOI: 10.1016/0009-2614(90)80135-Z

Dynamic Observation of a Thermally Activated Structure Change in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) by Second Harmonic Generation
journal, July 1999

Son, S. F.; Asay, B. W.; Henson, B. F.
The Journal of Physical Chemistry B, Vol. 103, Issue 26
DOI: 10.1021/jp983307h

The crystal structure of 1,3,5-triammo-2,4,6-trimtrobenzene
journal, December 1994

Filippini, G.; Gavezzotti, A.
Chemical Physics Letters, Vol. 231, Issue 1
DOI: 10.1016/0009-2614(94)01218-0

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
journal, September 1997

Voigt-Martin, Ingrid G.; Li, Gao; Yakimanski, Alexander A.
The Journal of Physical Chemistry A, Vol. 101, Issue 39
DOI: 10.1021/jp970193l

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals
journal, November 2014

Kroonblawd, Matthew P.; Sewell, Thomas D.
The Journal of Chemical Physics, Vol. 141, Issue 18
DOI: 10.1063/1.4901206

Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
journal, January 2015

Mathew, Nithin; Sewell, Thomas D.
Philosophical Magazine, Vol. 95, Issue 4
DOI: 10.1080/14786435.2015.1006706

Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal
journal, March 2017

Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard
The Journal of Physical Chemistry C, Vol. 121, Issue 13
DOI: 10.1021/acs.jpcc.6b11576

The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source
journal, September 2008

Rivers, Mark; Prakapenka, Vitali; Kubo, Atsushi
High Pressure Research, Vol. 28, Issue 3
DOI: 10.1080/08957950802333593

High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software
journal, August 2013

Dera, Przemyslaw; Zhuravlev, Kirill; Prakapenka, Vitali
High Pressure Research, Vol. 33, Issue 3
DOI: 10.1080/08957959.2013.806504

Inhomogeneous Electron Gas
journal, November 1964

Hohenberg, P.; Kohn, W.
Physical Review, Vol. 136, Issue 3B, p. B864-B871
DOI: 10.1103/PhysRev.136.B864

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Kohn, W.; Sham, L. J.
Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
DOI: 10.1103/PhysRev.140.A1133

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Grimme, Stefan
Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
DOI: 10.1002/jcc.20495

Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

Klotz, S.; Chervin, J-C.; Munsch, P.
Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413
DOI: 10.1088/0022-3727/42/7/075413

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978

Birch, Francis
Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268
DOI: 10.1029/JB083iB03p01257

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal–crystal interfaces
journal, October 2016

Kroonblawd, Matthew P.; Mathew, Nithin; Jiang, Shan
Computer Physics Communications, Vol. 207
DOI: 10.1016/j.cpc.2016.07.007

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Stukowski, Alexander
Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
DOI: 10.1088/0965-0393/18/1/015012

First-principles study of structural and vibrational properties of crystalline silver azide under high pressure
journal, December 2007

Zhu, Weihua; Xiao, Heming
Journal of Solid State Chemistry, Vol. 180, Issue 12
DOI: 10.1016/j.jssc.2007.10.016

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Chen, Ruyi; Cui, Qirui; Liao, Liyang
Nature Communications, Vol. 12, Issue 1
DOI: 10.1038/s41467-021-23414-3

High-resolution X-ray luminescence extension imaging
journal, February 2021

Ou, Xiangyu; Qin, Xian; Huang, Bolong
Nature, Vol. 590, Issue 7846
DOI: 10.1038/s41586-021-03251-6

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
Scientific Reports, Vol. 10, Issue 1
DOI: 10.1038/s41598-020-58835-5

Similar Records in DOE PAGES and OSTI.GOV collections:

Shock Hugoniot measurements of single-crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) compressed to 83 GPa

Journal Article Marshall, M. C. ; Fernandez-Pañella, A. ; Myers, T. W. ; ... - Journal of Applied Physics

We present laser-driven shock Hugoniot measurements of single-crystal (SC) 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) between 15 and 83 GPa, spanning pressures below and well above the Chapman–Jouguet pressure of ~28 GPa for TATB formulations (TATB grains mixed with plastic binders at 5–10 wt. %). The new SC data are generally ~3% more compressible than previously published data on neat and formulated TATB measured in gas-gun and explosive-driven experiments. An exception is at compressions in the density of ~1.5 (~30–40 GPa), where our new SC data exhibit significantly lower pressures than previous results on overdriven TATB formulations, suggesting that our SC samples remain largelymore »« less
Cited by 12
https://doi.org/10.1063/5.0005818

Full Text Available
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 Steele, Brad A. ; Stavrou, Elissaios ; Prakapenka, Vitali B. ; ... - Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinicmore »« less
https://doi.org/10.1021/acs.jpca.0c09463

Full Text Available
Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects

Journal Article Hamilton, Brenden W. ; Kroonblawd, Matthew P. ; Islam, Md Mahbubul ; ... - Journal of Physical Chemistry. C

Approximating the dynamics of atomic nuclei with classical equations of motion in molecular dynamics (MD) simulations causes an overprediction of the specific heat and omits zero-point energy which can have a crucial effect on predictions of the response of materials under dynamical loading. We use quantum and classical thermostats in reactive MD simulations to characterize the effect of energy distribution on the initiation and decomposition of the explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under shock and thermal loading. Shock simulations using the multiscale shock technique (MSST) show that nuclear quantum effects not only increase the temperature rise during dynamical loading but also lowermore »« less
Cited by 21
https://doi.org/10.1021/acs.jpcc.9b05409

Full Text Available
Probing the Structural Effects of Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB): Experimental Evidence by ¹⁵ N NMR Spectroscopy

Journal Article Mason, Harris E. ; Colla, Christopher A. ; Racoveanu, Ana ; ... - Journal of Physical Chemistry. C
https://doi.org/10.1021/acs.jpcc.2c03405
Syntheses and characterization of isotopically labeled 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Journal Article Racoveanu, Ana ; Coffee, Keith R. ; Panasci‐Nott, Adele F. ; ... - Propellants, Explosives, Pyrotechnics

Abstract Synthesis and characterization of chemical analogues of TATB, where specific atoms in the structure have been isotopically substituted, are reported. ¹⁵ N, ² H, and ¹⁸ O have replaced the naturally occurring isotope distributions in the amino and/or the nitro attendant sites and ¹³ C has replaced the carbon in the ring structure. A modified wet‐amination method was used to produce the analogues, and the isotopic replacements were performed by selective choice of labeled precursors. Four ¹⁵ N‐labeled compounds (N replaced in the amino and nitro positions), two deuterium‐labeled compounds (hydrogens replaced on the amino groups), and one ¹³more »« less
https://doi.org/10.1002/prep.202300185

Similar Records

Title: Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Citation Formats

The unusual stability of TATB (1,3,5-triamino-2,4,6-trinitrobenzene): A review of the scientific literature report, July 1990

The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene journal, May 1965

Shock temperature dependent rate law for plastic bonded explosives journal, April 2018

Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure journal, November 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 journal, June 2015

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

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) journal, February 2007

Comparative DFT- and DFT-D-based molecular dynamics studies of pressure effects in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene at room temperature journal, January 2014

Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections journal, December 2010

First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures journal, January 2019

Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction journal, June 2010

Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations journal, June 2014

Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction journal, August 2008

Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa journal, December 2017

“Stubborn” triaminotrinitrobenzene: Unusually high chemical stability of a molecular solid to 150 GPa journal, November 2011

USPEX—Evolutionary crystal structure prediction journal, December 2006

How to predict very large and complex crystal structures journal, September 2010

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal, June 2006

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations journal, October 2015

Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion journal, March 1979

Second-harmonic generation from non-dipolar non-centrosymmetric aromatic charge-transfer molecules journal, September 1990

Dynamic Observation of a Thermally Activated Structure Change in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) by Second Harmonic Generation journal, July 1999

The crystal structure of 1,3,5-triammo-2,4,6-trimtrobenzene journal, December 1994

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 journal, September 1997

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals journal, November 2014

Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) 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 journal, March 2017

The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source journal, September 2008

High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software journal, August 2013

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

Hydrostatic limits of 11 pressure transmitting media journal, March 2009

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K journal, January 1978

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal–crystal interfaces journal, October 2016

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

First-principles study of structural and vibrational properties of crystalline silver azide under high pressure journal, December 2007

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

High-resolution X-ray luminescence extension imaging journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

The unusual stability of TATB (1,3,5-triamino-2,4,6-trinitrobenzene): A review of the scientific literature
report, July 1990

The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene
journal, May 1965

Shock temperature dependent rate law for plastic bonded explosives
journal, April 2018

Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure
journal, November 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
journal, June 2015

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

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)
journal, February 2007

Comparative DFT- and DFT-D-based molecular dynamics studies of pressure effects in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene at room temperature
journal, January 2014

Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections
journal, December 2010

First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures
journal, January 2019

Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction
journal, June 2010

Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations
journal, June 2014

Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction
journal, August 2008

Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa
journal, December 2017

“Stubborn” triaminotrinitrobenzene: Unusually high chemical stability of a molecular solid to 150 GPa
journal, November 2011

USPEX—Evolutionary crystal structure prediction
journal, December 2006

How to predict very large and complex crystal structures
journal, September 2010

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations
journal, October 2015

Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion
journal, March 1979

Second-harmonic generation from non-dipolar non-centrosymmetric aromatic charge-transfer molecules
journal, September 1990

Dynamic Observation of a Thermally Activated Structure Change in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) by Second Harmonic Generation
journal, July 1999

The crystal structure of 1,3,5-triammo-2,4,6-trimtrobenzene
journal, December 1994

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
journal, September 1997

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals
journal, November 2014

Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
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
journal, March 2017

The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source
journal, September 2008

High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software
journal, August 2013

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Generalized Gradient Approximation Made Simple
journal, October 1996

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal–crystal interfaces
journal, October 2016

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

First-principles study of structural and vibrational properties of crystalline silver azide under high pressure
journal, December 2007

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020