A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure

Pravica, Michael; Galley, Martin; Kim, Eunja; Weck, Philippe F.; Liu, Zhenxian

doi:10.1016/j.cplett.2010.09.072

Cited by 33 publications

(34 citation statements)

References 28 publications

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“…Solid evidences of this phase transition can be found from the in situ XRD data shown below and consistent with the literatures. 8,9 Therefore, from the in situ Raman spectra under high pressure, four phase transitions are concluded with the transition boundaries at 4.3 GPa, 12 GPa, 17 GPa and 26 GPa. When decompressed to ambient pressure, the Raman spectrum is the same as that collected before compression.…”

Section: View Article Onlinementioning

confidence: 97%

“…Besides these two, Michael Pravica et al reported another transition occurring near 5 GPa under non-hydrostatic condition. 9 They also proposed that at 25 GPa HMX probably transformed to the known d phase and there is no chemical reaction detected up to 30 GPa at room temperature. By using the isentropic compression experiment technique, D. E. Hare et al pointed out no obvious indication of the phase transition processing at 27 GPa.…”

Section: Introductionmentioning

confidence: 99%

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Phase transitions and chemical reactions of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure and high temperature

et al. 2019

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Section: View Article Onlinementioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Phase transitions and chemical reactions of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure and high temperature

et al. 2019

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“…Single-component explosives are compounds which contain explosive groups. The most important explosive groups are −C–NO 2 , −O–NO 2 , and −N–NO 2 , corresponding to several major types: nitrides represented by TNT, TATB, LLM-105, and so on, nitrates represented by PETN, NG, and so on, and nitramines represented by RDX, HMX, CL-20, and so on. − …”

Section: Introductionmentioning

confidence: 99%

Phase Transition Routes for ε- and γ-CL-20 Crystals under High Pressures of up to 60 GPa

et al. 2020

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The pressure-induced structural phase transitions of ε- and γ-CL-20 were studied by Raman and mid-infrared spectroscopy up to 60 GPa. In this work, the phase transition of CL-20 from the ε-phase to the γ′-phase starts at 0.9 GPa and ends at 4.4 GPa. The γ′-phase in this work is distinctly different from the γ-phase recognized by the energetic community in terms of the structure and properties. Subsequently, the η phase starts at 6.9 GPa and ends at 10.6 GPa because of the slight cage distortion. With further increase of the loading pressure, two new phases, φ and ι, were observed at 28 and 50 GPa, respectively. The infrared results are consistent with Raman results and show that similar phase regions are observed for CL-20 under high pressures. The behavior of the γ-phase under pressure indicates that the ζ-phase appears at 1.3 GPa and sustains its stability up to 47.4 GPa. The current results prove that the newly discovered γ′-phase is evidently distinct from the γ-phase and they undergo different phase transition routes under loading compression.

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“…Polymorphism is universal in EMs. − Very recently, Bu et al reviewed the polymorphic structures and transitions of six common Ems, including 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), 1,3,5-trinitro-1,3,5-triazinane (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), and 2,2-dinitro-ethylene-1,1-diamine (FOX-7) . Almost all the polymorphic transitions of the six EMs are thermally and mechanically induced. , The transition accompanies the change of internal crystal packing structure, and thereby, it causes property and performance variations, among which energy and safety are the two most important characteristics for EMs.…”

Section: Introductionmentioning

confidence: 99%

Polymorph-Dependent Initial Thermal Decay Mechanism of Energetic Materials: A Case of 1,3,5,7-Tetranitro-1,3,5,7-Tetrazocane

et al. 2021

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Polymorphism is universal in energetic materials (EMs), and polymorphic transition may lead to variations of structure and performance. This work exemplifies such variations by revealing the polymorph-dependent mechanism of initial thermal decomposition of a typical EM, 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), using density functional tight-binding molecular dynamics simulations. This polymorphic dependence is reflected by the differences in starting steps and their weights and the evolutions of potential energy, reactants, and some important intermediates and products. Our simulations show that δ-HMX, thermally transitioned from α- or β-HMX, possesses the lowest thermostability; the C–N cleavage and the NO2 partition initiate the thermal decomposition of all three polymorphs, and their weights increase and reduce with the increasing temperature; and the intermediate-initiated thermal decomposition of the HMX molecules occurs only in the β-formed polymorph. The polymorphic dependence is originated from the differences of molecular conformers and stacking mode of different polymorphs, which further result in the differences in internal energy, intermolecular contact, and intermolecular reaction. This work presents a molecular insight into the polymorph-dependent thermal decomposition mechanism and exemplifies the importance of thinking highly of the structure transitioned, instead of the most stable structure under common conditions only.

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A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure

Cited by 33 publications

References 28 publications

Phase transitions and chemical reactions of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure and high temperature

Phase transitions and chemical reactions of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure and high temperature

Phase Transition Routes for ε- and γ-CL-20 Crystals under High Pressures of up to 60 GPa

Polymorph-Dependent Initial Thermal Decay Mechanism of Energetic Materials: A Case of 1,3,5,7-Tetranitro-1,3,5,7-Tetrazocane

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