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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, P2 1/ 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:
 [1];  [2];  [1];  [3];  [1];  [1]
  1. Washington State Univ., Pullman, WA (United States)
  2. Karpov Institute of Physical Chemistry, Moscow (Russia)
  3. Univ. of Chicago, Argonne, IL (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)
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.
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. doi:10.1021/acs.jpcc.5b10644.
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. doi:10.1021/acs.jpcc.5b10644. https://www.osti.gov/servlets/purl/1334531.
@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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