High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang; Chen, Yu -Sheng; Tao, Yuchuan; Gupta, Yogendra M.

doi:10.1021/acs.jpcc.5b10644

Title: High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene

Abstract

Understanding the insensitivity/stability of insensitive high explosive crystals requires detailed structural information at high pressures and high temperatures of interest. Synchrotron single crystal x-ray diffraction experiments were used to determine the high-pressure structures of 1,1-diamino-2,2-dinitroethene (FOX-7), a prototypical insensitive high explosive. The phase transition around 4.5 GPa was investigated and the structures were determined at 4.27 GPa (α’-phase) and 5.9 GPa (ε-phase). The α’-phase (monoclinic, P2₁/n), structurally indistinguishable from the ambient α-phase, transforms to the new ε-phase (triclinic, P1). The most notable features of the ε-phase, compared to the α’-phase, are: formation of planar layers and flattening of molecules. Density functional theory (DFT-D2) calculations complemented the experimental results. Furthermore, the results presented here are important for understanding the molecular and crystalline attributes governing the high-pressure insensitivity/stability of insensitive high explosive crystals.

Authors:

Dreger, Zbigniew A. ^[1]; Stash, Adam I. ^[2]; Yu, Zhi -Gang ^[1]; Chen, Yu -Sheng ^[3]; Tao, Yuchuan ^[1]; Gupta, Yogendra M. ^[1]

Washington State Univ., Pullman, WA (United States)
Karpov Institute of Physical Chemistry, Moscow (Russia)
Univ. of Chicago, Argonne, IL (United States)

Publication Date:: 2015-12-03

Research Org.:: Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1334531

Grant/Contract Number:: NA0002007

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 120; Journal Issue: 2; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; FOX-7; insensitive high explosives; phase transitions; high pressure structure; single crystal x-ray diffraction; DFT

Citation Formats


                    Dreger, Zbigniew A., Stash, Adam I., Yu, Zhi -Gang, Chen, Yu -Sheng, Tao, Yuchuan, and Gupta, Yogendra M.. High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpcc.5b10644.

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                    Dreger, Zbigniew A., Stash, Adam I., Yu, Zhi -Gang, Chen, Yu -Sheng, Tao, Yuchuan, & Gupta, Yogendra M.. High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene.  United States.  https://doi.org/10.1021/acs.jpcc.5b10644

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                    Dreger, Zbigniew A., Stash, Adam I., Yu, Zhi -Gang, Chen, Yu -Sheng, Tao, Yuchuan, and Gupta, Yogendra M.. Thu .  
"High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene".  United States.  https://doi.org/10.1021/acs.jpcc.5b10644.  https://www.osti.gov/servlets/purl/1334531.

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@article{osti_1334531,

  title        = {High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene},

  author       = {Dreger, Zbigniew A. and Stash, Adam I. and Yu, Zhi -Gang and Chen, Yu -Sheng and Tao, Yuchuan and Gupta, Yogendra M.},

  abstractNote = {Understanding the insensitivity/stability of insensitive high explosive crystals requires detailed structural information at high pressures and high temperatures of interest. Synchrotron single crystal x-ray diffraction experiments were used to determine the high-pressure structures of 1,1-diamino-2,2-dinitroethene (FOX-7), a prototypical insensitive high explosive. The phase transition around 4.5 GPa was investigated and the structures were determined at 4.27 GPa (α’-phase) and 5.9 GPa (ε-phase). The α’-phase (monoclinic, P21/n), structurally indistinguishable from the ambient α-phase, transforms to the new ε-phase (triclinic, P1). The most notable features of the ε-phase, compared to the α’-phase, are: formation of planar layers and flattening of molecules. Density functional theory (DFT-D2) calculations complemented the experimental results. Furthermore, the results presented here are important for understanding the molecular and crystalline attributes governing the high-pressure insensitivity/stability of insensitive high explosive crystals.},

  doi          = {10.1021/acs.jpcc.5b10644},

  journal      = {Journal of Physical Chemistry. C},

  number       = 2,

  volume       = 120,

  place        = {United States},

  year         = {2015},

  month        = {12}

}

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High-Pressure Vibrational and Polymorphic Response of 1,1-Diamino-2,2-dinitroethene Single Crystals: Raman Spectroscopy
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Works referencing / citing this record:

A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model
journal, January 2016

Zhao, Qiangli; Liu, Ning; Wang, Bozhou
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Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure
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Zhao, Guo-zheng; Yang, Dong-fang
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Title: High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene

Abstract

Citation Formats

A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications journal, August 2004

Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene journal, September 1998

1,1-Diamino-2,2-dinitroethylene: a Novel Energetic Material with Infinite Layers in Two Dimensions journal, December 1998

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

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γ-FOX-7: Structure of a High Energy Density Material Immediately Prior to Decomposition journal, December 2007

Investigation of diaminodinitroethylene (DADNE) thermal decomposition conference, January 2006

Equation of state and structural changes in diaminodinitroethylene under compression journal, May 2004

A high-pressure far- and mid-infrared study of 1,1-diamino-2,2-dinitroethylene journal, May 2012

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

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journal, October 1996

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journal, October 1996

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

Shear-strain-induced chemical reactivity of layered molecular crystals
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