High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene
- Washington State Univ., Pullman, WA (United States)
- Karpov Institute of Physical Chemistry, Moscow (Russia)
- Univ. of Chicago, Argonne, IL (United States)
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.
- Research Organization:
- Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- NA0002007
- OSTI ID:
- 1334531
- Journal Information:
- Journal of Physical Chemistry. C, Vol. 120, Issue 2; ISSN 1932-7447
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model
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journal | January 2016 |
Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure
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journal | January 2018 |
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