Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles

Liu, Ying; Du, Huifang; Fang, Leiming; Sun, Fei; Su, Haipeng; Ge, Zhongxue; Guo, Wei; Zhu, Jinlong

doi:10.1039/d1ra00522g

Cited by 3 publications

(2 citation statements)

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“…The hydrogen bond rearrangement under pressure elucidates the bonding effect of the nitrogen-rich system in the local 3D chemical environ-ment. 17 Hiroshi Fujihisa et al identified 5-aminotetrazole (ATZ) as orthorhomic P2 1 2 1 2 1 , stable below 11.6 GPa, and predicted a phase transition including molecular decomposition by molecular dynamics calculations. 18 Theoretical and experimental studies 19,20 are reported the polymerization of the 1,5diamino-1H-tetrazole (DAT) molecule under environmental conditions.…”

Section: Introductionmentioning

confidence: 99%

“…For example, the observed phase transition of the 1 H -tetrazole crystal structure and the anomalous hydrogen bond assisted electronic structure are confirmed by first-principles calculations. The hydrogen bond rearrangement under pressure elucidates the bonding effect of the nitrogen-rich system in the local 3D chemical environment . Hiroshi Fujihisa et al identified 5-aminotetrazole ( ATZ ) as orthorhomic P 2 1 2 1 2 1 , stable below 11.6 GPa, and predicted a phase transition including molecular decomposition by molecular dynamics calculations .…”

Section: Introductionmentioning

confidence: 99%

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Compressive Symbol: A New Way to Evaluate the High-Pressure Behaviors of Energetic Tetrazole Materials

et al. 2023

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Energetic materials may transit to different phases or decompose directly under compression. Their reactivity in the explosions can be evaluated by their high-pressure induced behaviors, including polymorphism or phase transition. Here, we applied DFT methods to understand high-pressure behaviors of four typical tetrazole derivate crystals, including 5-aminotetrazole (ATZ), 1,5-aminotetrazole (DAT), 5-hydrazinotetrazole (HTZ), and 5-azidotetrazole (ADT), under the gradually increased pressure from ambient pressure to 200 GPa. In response to the extreme-high pressures, the performances are dominated by compressibility of crystals, reflected by compressive symbols on the basis of the molecular orientation in crystals. The crystal with weak compressibility (large symbol) generally dissociates, triggered by cleavage of weak bonds. However, the crystal with low compressive symbol is generally corresponding to a pressure-induced structural transformation or phase transition.

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