High pressure-high temperature phase diagram of an energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)
Abstract
Raman spectroscopy was used to examine the high pressure-high temperature structural and chemical stability of an insensitive, high-performance energetic crystal – dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50). The phase diagram was determined over 8 GPa and (293-760) K. Under isobaric heating, the melting/decomposition of TKX-50 is preceded by a transformation to two consecutive high-temperature intermediates; a lower-temperature intermediate – diammonium 5,5’-bistetrazole-1,1'-diolate, and a higher-temperature intermediate – dihydroxylammonium 5,5'-bistetrazolate and/or diammonium 5,5'-bistetrazolate. Pressure strongly increases the transition temperatures for these transformations and subsequent decomposition. As a result, significant increase in the chemical stability of TKX-50 and intermediates with pressure was attributed to a suppression of hydrogen-transfer.
- Authors:
-
[2];
- Washington State Univ., Pullman, WA (United States)
- Washington State Univ., Pullman, WA (United States); U.S. Naval Research Lab., Washington, D.C. (United States)
- Publication Date:
- Research Org.:
- Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)
- OSTI Identifier:
- 1363636
- Alternate Identifier(s):
- OSTI ID: 1415302
- Grant/Contract Number:
- NA0002007
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 679; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; high pressure; high temperature; high explosive; phase diagram; Raman spectroscopy; TKX-50
Citation Formats
Dreger, Z. A., Breshike, C. J., and Gupta, Y. M. High pressure-high temperature phase diagram of an energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50). United States: N. p., 2017.
Web. doi:10.1016/j.cplett.2017.05.019.
Dreger, Z. A., Breshike, C. J., & Gupta, Y. M. High pressure-high temperature phase diagram of an energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50). United States. https://doi.org/10.1016/j.cplett.2017.05.019
Dreger, Z. A., Breshike, C. J., and Gupta, Y. M. Mon .
"High pressure-high temperature phase diagram of an energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)". United States. https://doi.org/10.1016/j.cplett.2017.05.019. https://www.osti.gov/servlets/purl/1363636.
@article{osti_1363636,
title = {High pressure-high temperature phase diagram of an energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)},
author = {Dreger, Z. A. and Breshike, C. J. and Gupta, Y. M.},
abstractNote = {Raman spectroscopy was used to examine the high pressure-high temperature structural and chemical stability of an insensitive, high-performance energetic crystal – dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50). The phase diagram was determined over 8 GPa and (293-760) K. Under isobaric heating, the melting/decomposition of TKX-50 is preceded by a transformation to two consecutive high-temperature intermediates; a lower-temperature intermediate – diammonium 5,5’-bistetrazole-1,1'-diolate, and a higher-temperature intermediate – dihydroxylammonium 5,5'-bistetrazolate and/or diammonium 5,5'-bistetrazolate. Pressure strongly increases the transition temperatures for these transformations and subsequent decomposition. As a result, significant increase in the chemical stability of TKX-50 and intermediates with pressure was attributed to a suppression of hydrogen-transfer.},
doi = {10.1016/j.cplett.2017.05.019},
journal = {Chemical Physics Letters},
number = C,
volume = 679,
place = {United States},
year = {Mon May 08 00:00:00 EDT 2017},
month = {Mon May 08 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 20 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Pushing the limits of energetic materials – the synthesis and characterization of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate
journal, January 2012
- Fischer, Niko; Fischer, Dennis; Klapötke, Thomas M.
- Journal of Materials Chemistry, Vol. 22, Issue 38
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics
journal, November 2014
- An, Qi; Liu, Wei-Guang; Goddard, William. A.
- The Journal of Physical Chemistry C, Vol. 118, Issue 46
Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations
journal, January 2015
- An, Qi; Cheng, Tao; Goddard, William A.
- The Journal of Physical Chemistry C, Vol. 119, Issue 4
High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate: Raman Spectroscopy and DFT Calculations
journal, April 2015
- Dreger, Zbigniew A.; Tao, Yuchuan; Averkiev, Boris B.
- The Journal of Physical Chemistry B, Vol. 119, Issue 22
Two-sided effects of strong hydrogen bonding on the stability of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)
journal, January 2016
- Meng, Liya; Lu, Zhipeng; Wei, Xianfeng
- CrystEngComm, Vol. 18, Issue 13
Molecular dynamics simulations for 5,5′-bistetrazole-1,1′-diolate (TKX-50) and its PBXs
journal, January 2016
- Yu, Yuehai; Chen, Shusen; Li, Xin
- RSC Advances, Vol. 6, Issue 24
Additives Effects on Crystal Morphology of Dihydroxylammonium 5,5ʹ-Bistetrazole-1,1ʹ-diolate by Molecular Dynamics Simulations
journal, March 2016
- Xiong, Shu-Ling; Chen, Shu-Sen; Jin, Shao-Hua
- Journal of Energetic Materials, Vol. 34, Issue 4
Thermal characterization of the promising energetic material TKX-50
journal, June 2015
- Huang, Haifeng; Shi, Yameng; Yang, Jun
- Journal of Thermal Analysis and Calorimetry, Vol. 121, Issue 2
Combustion behavior and physico-chemical properties of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)
journal, August 2015
- Sinditskii, V. P.; Filatov, S. A.; Kolesov, V. I.
- Thermochimica Acta, Vol. 614
Pursuing reliable thermal analysis techniques for energetic materials: decomposition kinetics and thermal stability of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)
journal, January 2017
- Muravyev, Nikita V.; Monogarov, Konstantin A.; Asachenko, Andrey F.
- Physical Chemistry Chemical Physics, Vol. 19, Issue 1
High-Pressure Structural Response of an Insensitive Energetic Crystal: Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate (TKX-50)
journal, March 2017
- Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi-Gang
- The Journal of Physical Chemistry C, Vol. 121, Issue 10
High Pressure–High Temperature Decomposition of γ-Cyclotrimethylene Trinitramine
journal, September 2012
- Dreger, Zbigniew A.; McCluskey, Matthew D.; Gupta, Yogendra M.
- The Journal of Physical Chemistry A, Vol. 116, Issue 39
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
Phase Diagram and Decomposition of 1,1-Diamino-2,2-dinitroethene Single Crystals at High Pressures and Temperatures
journal, May 2016
- Dreger, Zbigniew A.; Tao, Yuchuan; Gupta, Yogendra M.
- The Journal of Physical Chemistry C, Vol. 120, Issue 20
High Pressure–High Temperature Polymorphism and Decomposition of Pentaerythritol Tetranitrate (PETN)
journal, June 2013
- Dreger, Zbigniew A.; Gupta, Yogendra M.
- The Journal of Physical Chemistry A, Vol. 117, Issue 25
The phase diagram of rdx (hexahydro-1,3,5-trinitro-s-triazine) under hydrostatic pressure
journal, February 1990
- Baer, Bruce J.; Oxley, Jimmie; Nicol, Malcolm
- High Pressure Research, Vol. 2, Issue 2
Calibration of the ruby R 1 and R 2 fluorescence shifts as a function of temperature from 0 to 600 K
journal, December 1992
- Ragan, Deirdre D.; Gustavsen, R.; Schiferl, David
- Journal of Applied Physics, Vol. 72, Issue 12
High Pressure Raman Spectroscopy of Single Crystals of Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)
journal, April 2007
- Dreger, Zbigniew A.; Gupta, Yogendra M.
- The Journal of Physical Chemistry B, Vol. 111, Issue 15
Nitrogen-Rich Salts of 1 H ,1′ H -5,5′-Bitetrazole-1,1′-diol: Energetic Materials with High Thermal Stability
journal, February 2013
- Fischer, Niko; Klapötke, Thomas M.; Reymann, Marius
- European Journal of Inorganic Chemistry, Vol. 2013, Issue 12
Nitrogen-Rich 5,5′-Bistetrazolates and their Potential Use in Propellant Systems: A Comprehensive Study
journal, February 2012
- Fischer, Niko; Izsák, Dániel; Klapötke, Thomas M.
- Chemistry - A European Journal, Vol. 18, Issue 13
Thermal decomposition of hydroxylamine: Isoperibolic calorimetric measurements at different conditions
journal, June 2013
- Adamopoulou, Theodora; Papadaki, Maria I.; Kounalakis, Manolis
- Journal of Hazardous Materials, Vol. 254-255
High-Pressure Crystal Structures of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene
journal, January 2016
- Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi-Gang
- The Journal of Physical Chemistry C, Vol. 120, Issue 2
High-Pressure Structural Response of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene (FOX-7)
journal, November 2016
- Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi-Gang
- The Journal of Physical Chemistry C, Vol. 120, Issue 48
Heat-Induced Solid–Solid Phase Transformation of TKX-50
journal, April 2017
- Lu, Zhipeng; Xue, Xianggui; Meng, Liya
- The Journal of Physical Chemistry C, Vol. 121, Issue 15
Works referencing / citing this record:
Crystal structure transformation and step-by-step thermal decomposition behavior of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate
journal, January 2017
- Jia, Jianhui; Liu, Yu; Huang, Shiliang
- RSC Adv., Vol. 7, Issue 77
1T/2H multi-phase MoS 2 heterostructures: synthesis, characterization and thermal catalysis decomposition of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate
journal, January 2019
- Hu, Lishuang; Liu, Yang; Hu, Shuangqi
- New Journal of Chemistry, Vol. 43, Issue 26
A study on the comprehension of differences in specific kinetic energy of TKX-50 and HMX from the perspective of gas products
journal, January 2019
- Zhao, Chuande; Chi, Yu; Peng, Qiang
- Physical Chemistry Chemical Physics, Vol. 21, Issue 12
Computational study of transition states for reaction path of energetic material TKX-50
journal, January 2019
- Li, Miao; Chen, Houyang; Xiao, Xingqing
- Journal of Energetic Materials, Vol. 37, Issue 2
Stability of Dihydroxylammonium 5,5’‐Bistetrazole‐1,1’‐Diolate (TKX‐50) in Solvents
journal, May 2019
- Jia, Jianhui; Xu, Jinjiang; Cao, Xiong
- Propellants, Explosives, Pyrotechnics, Vol. 44, Issue 8
Fabrication of three-dimensional TKX-50 network-like nanostructures by liquid nitrogen-assisted spray freeze-drying method
journal, April 2019
- Cao, Xiong; Shang, Yiping; Meng, Kejuan
- Journal of Energetic Materials, Vol. 37, Issue 3
Computational study of transition states for reaction path of energetic material TKX-50
text, January 2019
- Li, Miao; Chen, Houyang; Xiao, Xingqing
- Taylor & Francis