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

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [3];  [4];  [3];  [3]
  1. Washington State Univ., Pullman, WA (United States); Institute for Shock Physics/Washington State University
  2. Karpov Institute of Physical Chemistry, Moscow (Russia)
  3. Washington State Univ., Pullman, WA (United States)
  4. Univ. of Chicago, Argonne, IL (United States)
+ Show Author Affiliations

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). Institute 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, Journal Name: Journal of Physical Chemistry. C Journal Issue: 2 Vol. 120; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model journal January 2016
Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure journal January 2018

Linked Research (2)

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Related Subjects

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