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Title: Dense nitrogen-rich energetic materials: A study of 5,5{sup ′}-(1H-tetrazolyl)amine

5,5{sup ′}-(1H-tetrazolyl)amine (BTA), a nitrogen rich molecular solid has been investigated under compression at room temperature. Powder x-ray diffraction using synchrotron radiation and micro-Raman spectroscopy were carried out to pressures up to 12.9 GPa. BTA conserves the crystalline structure of its room condition phase up to the highest pressure, i.e., an orthorhombic unit cell (Pbca). A fit of the isothermal compression data to the Birch-Murnaghan equation of state reveals the high compressibility of BTA. An analysis of the volume change with pressure yields a bulk modulus and its derivative similar to that of high-nitrogen content molecular crystals. Upon laser heating to approximately 1100 K, the sample decomposed while pressurized at 2.1 GPa, resulting in a graphitic compound. Finally, numerical simulations demonstrate that the minimum energy conformation is not experimentally observed since a higher energy conformation allows for a more stable dense packing of the BTA molecules.
Authors:
;  [1] ; ; ;  [2] ; ;  [3]
  1. Laboratoire de physique des solides denses, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada)
  2. Department of Chemistry, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada)
  3. Defence Research and Development Canada-Suffield, 4000 Station Main, Medicine Hat, Alberta T1A 8K6 (Canada)
Publication Date:
OSTI Identifier:
22252898
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPRESSIBILITY; COMPRESSION; COMPUTERIZED SIMULATION; EQUATIONS OF STATE; GRAPHITE; MOLECULAR CRYSTALS; NITROGEN; ORTHORHOMBIC LATTICES; POWDERS; RAMAN SPECTROSCOPY; SOLIDS; SYNCHROTRON RADIATION; X-RAY DIFFRACTION