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Title: Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K{sub 2}DNABT) is a nitrogen rich (50.3% by weight, K{sub 2}C{sub 2}N{sub 12}O{sub 4}) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K{sub 2}DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b
Authors:
;  [1]
  1. Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Telangana State, Hyderabad 500 046 (India)
Publication Date:
OSTI Identifier:
22493513
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 6; Other Information: (c) 2015 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; ABSORPTION SPECTRA; AZIDES; COMPARATIVE EVALUATIONS; COMPRESSIBILITY; COMPRESSION; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; EV RANGE; EXPLOSIVES; HARDENING; IRRADIATION; POTASSIUM NITRATES; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; RAMAN SPECTROSCOPY; VALENCE