Impacts of defect distribution on the ignition of crystalline explosives: An insight from the overlapping effect

Tan, Kaiyuan; Liu, Ru-qin; Deng, Chao; Guo, Feng; Huang, Xiaona; Han, Yong; Wen, Yushi; Dai, Xiaogan; Huang, Fenglei; Li, Ming

doi:10.1016/j.enmf.2022.04.002

Cited by 2 publications

(2 citation statements)

References 38 publications

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“…On the one hand, defects play a key role in the initiation of explosives resulting from mechanical stimuli, such as shock loading. Plastic deformation gives rise to numerous energy localization mechanisms, which can lead to the formation of hot spots [8,9]. On the other hand, defects can decrease the strength of explosive charges, and the evolution of various defect structures often leads to cracking of explosive charges in the process of storage and usage [10,11].…”

Section: Introductionmentioning

confidence: 99%

Characterization of Nano-Scale Parallel Lamellar Defects in RDX and HMX Single Crystals by Two-Dimension Small Angle X-ray Scattering

Zhang

et al. 2022

Molecules

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Nano-scale crystal defects extremely affect the security and reliability of explosive charges of weapons. In this work, the nano-scale crystal defects of 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) single crystals were characterized by two-dimension SAXS. Deducing from the changes of SAXS pattern with sample stage rotating, we firstly found the parallel lamellar nano-scale defects in both RDX and HMX single crystals. Further analysis shows that the average diameter and thickness of nano-scale lamellar defects for RDX single crystal are 66.4 nm and 19.3 nm, respectively. The results of X-ray diffraction (XRD) indicate that the lamellar nano-scale defects distribute along the (001) in RDX and the (011) in HMX, which are verified to be the crystal planes with the lowest binding energy by the theoretical calculation.

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Section: Introductionmentioning

confidence: 99%

Characterization of Nano-Scale Parallel Lamellar Defects in RDX and HMX Single Crystals by Two-Dimension Small Angle X-ray Scattering

Zhang

et al. 2022

Molecules

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“…Energetic crystal plays a key role in energetic compounds, as it determines their performances and service behaviors. − For example, it has been testified that the impact sensitivity of energetic compounds is significantly related to the molecular packing mode, as planar layer-stacking is prone to low impact sensitivity, − and their detonation performances strongly depend on density, which is also determined by crystal stacking. Therefore, crystal structure prediction (CSP) is of great significance in screening low-sensitivity and high-energy compounds.…”

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confidence: 99%

Exploring the High-Pressure Polymorphs of Flexible Molecules by Crystal Structure Prediction: A Case of 1,3,5-Trinitro-1,3,5-Triazinane

Wang,

Zhang,

You

et al. 2023

Crystal Growth & Design

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Exploring the high-pressure polymorphs of energetic compounds is of great interest in evaluating their performances since they always suffer from high pressure in service. We conducted crystal structure prediction (CSP) of 1,3,5-trinitro-1,3,5-triazinane (RDX) at ambient and high pressures by a combined method to emulate energetic crystals in practical use. That is, we first modified a force field (FF) by considering the flexibility of the RDX molecule to primarily screen out the most energetically favored crystal structures under common conditions, and subsequently, the dispersion-corrected density functional theory (DFT-D) method was applied to refine and rank the structures under common and high-pressure conditions. Thereby, all four polymorphs of RDX with experimentally determined crystal structures are reproduced. Apart from the relatively low ranking of β-RDX, α-(1 at 0 GPa), ε-, and γ-RDX (3 and 1 at 5 GPa, respectively) rank very high in the relative energy landscape. The inferiority of the energy ranking of β-RDX suggests a possible kinetic domination in formation. Moreover, a potential high-pressure form, putative η-RDX, is identified as it ranks 1 and 2 in a pressure range of about 2.3 to 3.5 GPa and at 5 GPa, respectively, and needs further experimental verification. Our work validates the modified FF and DFT-D combined method to CSP, whether under pressure loading or not.

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Impacts of defect distribution on the ignition of crystalline explosives: An insight from the overlapping effect

Cited by 2 publications

References 38 publications

Characterization of Nano-Scale Parallel Lamellar Defects in RDX and HMX Single Crystals by Two-Dimension Small Angle X-ray Scattering

Characterization of Nano-Scale Parallel Lamellar Defects in RDX and HMX Single Crystals by Two-Dimension Small Angle X-ray Scattering

Exploring the High-Pressure Polymorphs of Flexible Molecules by Crystal Structure Prediction: A Case of 1,3,5-Trinitro-1,3,5-Triazinane

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