Structural and chemical properties of the nitrogen-rich energetic material triaminoguanidinium 1-methyl-5-nitriminotetrazolate under pressure

McWilliams, R. S.; Kadry, Yasmin A.; Mahmood, Mohammad F.; Goncharov, Alexander F.

doi:10.1063/1.4732097

Cited by 17 publications

(15 citation statements)

References 28 publications

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“…cm -1 (for ν 45 -ν 47 , at ~ 18 GPa), and 6.3 cm -1 (ν 43 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 are the combination and overtone modes, respectively (Table 1). Despite this, we were able to follow the evolution of the stretching modes to 14 GPa.…”

Section: Coupling Of Modesmentioning

confidence: 99%

High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate: Raman Spectroscopy and DFT Calculations

et al. 2015

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The vibrational and structural behavior of a novel, energetic crystal, dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50), was examined over a broad pressure range to elucidate its structural and chemical stability at high pressures. Raman measurements were performed on single crystals compressed to 50 GPa in a diamond anvil cell, and data were obtained over the entire frequency range of TKX-50 Raman activity. The Raman spectroscopy results were complemented by density functional theory (DFT) calculations to provide vibrational mode assignments and to gain insight into pressure effects on the vibrational and crystal response of TKX-50. Several features were observed in Raman spectra measured in the ranges 4-10, 10-13, and 32-36 GPa. We suggest that the changes between 32 and 36 GPa may be associated with a phase transformation. In addition, a number of vibrational modes showed intensity exchange and avoided crossing of vibrational frequency at various pressures, characteristic of the coupling of modes. Despite all these pressure effects, the compression of TKX-50 to 50 GPa and the subsequent release of pressure did not result in any irreversible spectral changes, demonstrating its remarkable chemical stability. DFT calculations, using the PBE functional with an empirical dispersion correction by the Grimme, PBE-D method, were used to calculate pressure effects on Raman frequencies and unit cell parameters. The calculated Raman shifts to 20 GPa are in good overall agreement with the measured shifts over a broad range of frequencies. The calculations also show that TKX-50 exhibits anisotropic compressibility, with a highly incompressible response along the a axis. The calculated bulk modulus, a measure of average stiffness, of TKX-50 is significantly higher than the calculated or measured bulk moduli of other energetic crystals. We suggest that the strong intermolecular interactions and the coupling of vibrational modes may potentially contribute to the shock insensitivity of TKX-50. This work demonstrates the robust high-pressure response of TKX-50, making this crystal attractive for practical applications.

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Section: Coupling Of Modesmentioning

confidence: 99%

High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate: Raman Spectroscopy and DFT Calculations

et al. 2015

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“…1550 cm -1 at 15.2 GPa begins to develop, gains intensity at the expense of the C=O band and results in bands with approximately equal intensity near 18.6 GPa. This behavior corresponds to a typical Fermi resonance, which has been commonly observed in hydrogen bonded materials [24,33,34].…”

Section: A Properties At Ambient Pressurementioning

confidence: 60%

High-pressure polymorphism of the electrochemically active organic molecule tetrahydroxy-p-benzoquinone

Ciezak-Jenkins

2016

Journal of Molecular Structure

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The structural and chemical response of tetrahydroxy-p-benzoquinone to isothermal compression to near 20 GPa have been studied using powder x-ray diffraction and vibrational spectroscopy. Compression beyond 11.5 GPa resulted in the appearance of several new peaks in the x-ray patterns, changes in the peak distribution and intensities, as well as the disappearance of features observed at lower pressures, which when coupled with concomitant changes in the infrared spectrum are indicative of a phase transition. Further analysis of the infrared spectra suggest this phase transition results in an increase in the anharmonicity of the system. Raman spectroscopic experiments indicate the high-pressure phase to be highly photosensitive and easily polymerized.

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“…This has been observed in other carbon-nitride molecular crystals. 5,[8][9][10]26 Due to amorphization and sample thinning at increasing pressures, many of the x-ray diffraction lines could not be differentiated from the background. Nonetheless, at least nine x-ray diffraction lines were used to determine the lattice parameters and the volume of the unit cell of CTA low pressure points.…”

Section: A High Pressure X-ray Diffractionmentioning

confidence: 99%

“…Pathways to a stable single-bonded polymeric network at room conditions need to be studied. In that context, nitrogenrich molecular precursors, particularly ionic azides [5][6][7][8] and carbon nitrides, 3,[9][10][11][12][13] have been extensively investigated under extreme conditions. Such compounds could form a metastable network comprising single-bonded nitrogen atoms which would have mainly N 2 as a decomposition product.…”

Section: Introductionmentioning

confidence: 99%

High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide

Laniel

Downie

Smith

et al. 2014

The Journal of Chemical Physics

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Cyanuric triazide (CTA), a nitrogen-rich energetic material, was compressed in a diamond anvil cell up to 63.2 GPa. Samples were characterized by x-ray diffraction, Raman, and infrared spectroscopy. A phase transition occurring between 29.8 and 30.7 GPa was found by all three techniques. The bulk modulus and its pressure derivative of the low pressure phase were determined by fitting the 300 K isothermal compression data to the Birch-Murnaghan equation of state. Due to the strong photosensitivity of CTA, synchrotron generated x-rays and visible laser radiation both lead to the progressive conversion of CTA into a two dimensional amorphous C=N network, starting from 9.2 GPa. As a result of the conversion, increasingly weak and broad x-ray diffraction lines were recorded from crystalline CTA as a function of pressure. Hence, a definite structure could not be obtained for the high pressure phase of CTA. Results from infrared spectroscopy carried out to 40.5 GPa suggest the high pressure formation of a lattice built of tri-tetrazole molecular units. The decompression study showed stability of the high pressure phase down to 13.9 GPa. Finally, two CTA samples, one loaded with neon and the other with nitrogen, used as pressure transmitting media, were laser-heated to approximately 1100 K and 1500 K while compressed at 37.7 GPa and 42.0 GPa, respectively. In both cases CTA decomposed resulting in amorphous compounds, as recovered at ambient conditions.

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Structural and chemical properties of the nitrogen-rich energetic material triaminoguanidinium 1-methyl-5-nitriminotetrazolate under pressure

Cited by 17 publications

References 28 publications

High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate: Raman Spectroscopy and DFT Calculations

High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate: Raman Spectroscopy and DFT Calculations

High-pressure polymorphism of the electrochemically active organic molecule tetrahydroxy-p-benzoquinone

High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide

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