The influence of microstructure and polymorphic conformer on the shock sensitivity of 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX)

Cummock, Nicholas R.; Lawrence, Joseph R.; Blum‐Sorensen, Christian J.; Vuppuluri, Vasant; Son, Steven F.

doi:10.1080/07370652.2021.1989091

Cited by 4 publications

(2 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Recently, Parker − et al explored the evolution of porosity in HMX-PBX through thermal exposure, identifying primary damage from mechanical debonding of the HMX–binder interface and secondary contribution from chemical decomposition using high-resolution synchrotron X-ray radiography with computed tomography (CT) . These studies have characterized the growth process of HMX damage and cracks as well as some of the crack types, while some researchers have elucidated the formation of cracks during shock-induced heat transfer through simulations. − However, the majority of these studies have focused on HMX-based PBXs.…”

Section: Introductionmentioning

confidence: 99%

Generation and Evolution Mechanism of Cracks in HMX Single Crystals around Phase Transition Temperature

Wang,

Liang,

Wang

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

Thermal-induced cracks in explosive crystals could hinder heat conduction, generate hot spots, and ultimately induce detonation, posing safety hazards for the storage and transportation of explosives and impacting their performance. The thermotropic phase transition occurring below decomposition and detonation temperature complicate the evolution and mechanism of the cracks during heating for some explosives. In this work, the generation and evolution of cracks induced by the heating at both 180 and 185 °C above the phase transition temperature were investigated for the classical energetic crystal HMX. Three types of cracks, fast cracks, slow cracks, and small cracks, were observed and the corresponding formation mechanisms and distribution characteristics were systematically studied by optical microscopy, scanning electron microscopy, 3D X-ray computed tomography, X-ray diffraction, and Raman spectroscopy. The results indicate that fast cracks form due to thermal expansion, tending to be perpendicular to the lattice b-direction. Slow cracks arise from the (101) (or (1̅10)) plane slipping and exist only in the subsurface. Small cracks originate from the β–δ phase transition of HMX, are denser and more disordered, and mainly occur close to the heated surface. These findings provide further insight into the relationship between thermal damage and the heat conduction characteristics of HMX crystals.

show abstract

Section: Introductionmentioning

confidence: 99%

Generation and Evolution Mechanism of Cracks in HMX Single Crystals around Phase Transition Temperature

Wang,

Liang,

Wang

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

“…In contrast, energetic material sensitivity to external stimuli, such as electric spark, shock impact, and friction, depends on the various pathways for initiation and decomposition. Experimental and modeling studies have revealed associations between crystal structure and molecular properties, e.g., crystal defects, bond strengths, molecular electrostatic potential surface maps (MEPSM), and sensitivity. − In general, crystal defects and low bond dissociation energies tend to increase the sensitivity of energetic materials, whereas MEPSMs with strongly positive electrostatic potential within the central portion of the molecular surface correlate well with sensitivity.…”

Section: Introductionmentioning

confidence: 99%

Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [N-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide]

2022

View full text Add to dashboard Cite

A combined experimental and modeling study of energetic compound N- (1,7-dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino [1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide [C 5 H 6 N 8 O 7 , (DTO)] has been performed. We report its crystal structure, solid-phase heat of formation, and its vibrational and electronic structure obtained by single-crystal X-ray diffractometry, Raman spectroscopy, and density functional theory (DFT). DTO exhibits two adjoining six-membered rings, a triazine ring (C 3 N 3 ) and an oxadiazine ring (C 3 N 2 O) ring containing two nitro functional groups and one nitroamino group. DTO crystallizes with four molecules in its unit cell and presents a density of 1.862 kg/m 3 at 298 K, in excellent agreement with both DFT calculations performed both at the molecular level using the B3LYP with the 6-311+G** basis set and the solid-state level using the hybrid functional HSE6 optimized with norm-conserving pseudopotentials. The calculated vibrational structure allows for the symmetry assignment of key Raman modes in terms of atomic movements, and the calculated frequency values are in good agreement with experiment. The solid-phase DFT calculations reveal that the N atoms of the triazine ring contribute mostly to the density of states at the Fermi level. In addition, we present and discuss the computed solidphase heat of formation (215.9 kJ/mol) and molecular electrostatic potential surface of DTO and compare them to complementary materials.

show abstract

High-pressure and temperature neural network reactive force field for energetic materials

Hamilton

Yoo

Sakano

et al. 2023

The Journal of Chemical Physics

View full text Add to dashboard Cite

Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive compared with electronic structure calculations and allow for simulations of millions of atoms. However, the accuracy of traditional force fields is limited by their functional forms, preventing continual refinement and improvement. Therefore, we develop a neural network-based reactive interatomic potential for the prediction of the mechanical, thermal, and chemical responses of energetic materials at extreme conditions. The training set is expanded in an automatic iterative approach and consists of various CHNO materials and their reactions under ambient and shock-loading conditions. This new potential shows improved accuracy over the current state-of-the-art force fields for a wide range of properties such as detonation performance, decomposition product formation, and vibrational spectra under ambient and shock-loading conditions.

show abstract

The influence of microstructure and polymorphic conformer on the shock sensitivity of 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX)

Cited by 4 publications

References 18 publications

Generation and Evolution Mechanism of Cracks in HMX Single Crystals around Phase Transition Temperature

Generation and Evolution Mechanism of Cracks in HMX Single Crystals around Phase Transition Temperature

Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [N-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide]

High-pressure and temperature neural network reactive force field for energetic materials

Contact Info

Product

Resources

About