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At least 55 records · Page 3

All sources NASA NTRS DOE OSTI

DOE OSTI2024

High pressure suppression of plasticity due to an overabundance of shear embryo formation

Abstract High pressure shear band formation is a critical phenomenon in energetic materials due to its influence on both mechanical strength and mechanochemical activation. While shear banding is known to occur in a variety of these materials, the governing dynamics of the mechanisms are not well defined for molecular crystals. We conduct molecular dynamics simulations of shock wave induced shear band formation in the energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) to assess shear band nucleation processes. We find, that at high pressures, the initial formation sites for shear bands, “embryos”, form in excess and rapidly lower deviatoric stresses prior to shear band formation and growth. This results in the suppression of plastic deformation. A local cluster analysis is used to quantify and contrast this mechanism with a more typical shear banding seen at lower pressures. These results demonstrate a mechanism that is reversible in nature and that supersedes shear band formation at increased pressures. We anticipate that these results will have a broad impact on the modeling and development of high-strain rate application materials such as those for high explosives and hypersonic systems.

36 MATERIALS SCIENCE↗

NASA NTRS2011

On the Effect of IMF Turning on Ion Dynamics at Mercury

We investigate the effect of a rotation of the Interplanetary Magnetic Field (IMF) on the transport of magnetospheric ion populations at Mercury. We focus on ions of planetary origin and investigate their large-scale circulation using three-dimensional single-particle simulations. We show that a nonzero Bx component of the IMF leads to a pronounced asymmetry in the overall circulation pattern . In particular, we demonstrate that the centrifugal acceleration due to curvature of the E x B drift paths is more pronounced in one hemisphere than the other, leading to filling of the magnetospheric lobes and plasma sheet with more or less energetic material depending upon the hemisphere of origin. Using a time-varying electric and magnetic field model, we investigate the response of ions to rapid (a few tens of seconds) re-orientation of the IMF. We show that, for ions with gyroperiods comparable to the field variation time scale, the inductive electric field should lead to significant nonadiabatic energization, up to several hundreds of eVs or a few keVs. It thus appears that IMP turning at Mercury should lead to localized loading of the magnetosphere with energetic material of planetary origin (e.g., Na+).

Delcourt, D. C.↗

DOE OSTI2025

The Henkin-McGill critical temperature test for explosives revisited: An overview of historical and modern method development

Many overarching standards, regulations, or other requirements necessitate that the critical temperature (T crit ) of an energetic material be known or estimate prior to operations such as heating. However, they rarely, if ever, provide a specific method for doing so. While other methods exist to calculate T crit , such as the Frank-Kamenetskii equation, computer simulation, etc., these cannot be readily utilized for energetics that are physical mixtures (i.e. most pyrotechnics) or materials where detailed material properties required for such calculations are lacking. Here, in this study, a COTS (commercial off-the-shelf) SBAT (Simulated Bulk Auto-ignition Test) apparatus is modified to perform Henkin cookoff tests. This creates a simple, efficient, and cost-effective solution to estimate required T crit values for energetic materials. After a historical overview of the evolution of the Henkin test, several common energetic materials (PETN, RDX, etc.) for which T crit has been readily calculated, and historical data is available, were analyzed for comparison and verification purposes. This was followed by a variety of pyrotechnic mixtures and other materials to where calculation methods cannot be readily used. The modified apparatus, as well as an updated sample shell sealing method, produced results that aligned well with historical data. It also produced reasonable T crit estimates for those materials where the Frank-Kamenetskii equation cannot be applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Photoinduced electronic excitations drive polymerization of carbon monoxide: A first-principles study

Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can induce a similar transformation at reduced pressure. The resulting polymeric phase, which is metastable under ambient conditions, releases energy through decomposition into more stable configurations. Using time-dependent density functional theory and Born–Oppenheimer molecular dynamics simulations, we investigate the mechanism by which electronic excitation facilitates CO polymerization. Our calculations reveal that electronic excitation enhances carbon–carbon bonding, enabling polymerization at pressures significantly lower than those required by conventional compression methods. In conclusion, these findings suggest that a photo-assisted approach could be employed to synthesize novel, potentially energetic materials under less demanding pressure conditions.

Born-Oppenheimer molecular dynamics↗

DOE OSTI2025

New Synthetic Route to 4,6‐Diamino‐5,7‐dinitro‐benzo‐furazan, Important Decomposition Product of 1,3,5‐Triamino‐2,4,6‐trinitrobenzene

The important 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) decomposition byproduct, 4,6-diamino-5,7-dinitro-benzo-furazan (F 1 ), was prepared in a four-step reaction sequence starting with commercially available materials through a key intermediate, 4,6-dichloro-5,7-dinitro-benzo-furazan. The introduction of azido to 4,6-dichloro-benzo-furazan, followed by nitration and amination gave F 1 in good yield. This new method showed a greatly improved yield and ease of purification than previous methods (the total yield was 30%–40% in seven steps). F 1 is a stable yellow solid with a melting point of 308.7°C and a thermal decomposing temperature of 310.3°C (differential scanning calorimetry at 10°C/min heating rate). The solid-state structure was solved by single-crystal X-ray analyses at low temperatures (100 K). The compound crystallizes in a P 2 1 c space group with the formula C 6 H 4 N 6 O 5 •H 2 O with 12 molecules of F 1 /H 2 O in the unit cell. This compound has eluded complete characterization for almost 50 years. With this information, more advanced decomposition models can be created to further improve critical safety margins in handling the energetic material, TATB.

decomposition↗

DOE OSTI2025

Experimental evidence of disordered crystalline premixing in sputter-deposited Ni(V)/Al multilayers

The sputter deposition of alternating layers of Ni(V) and Al forms a reactive multilayer known to undergo self-propagating formation reactions when ignited. The sequential deposition process leads to nanometer-scale premixing of reactants at each included interface, which ultimately affects multilayer exothermicity. This work performs the direct measurement of a disordered face-centered cubic (FCC) solid solution premixed phase at the interfaces of Ni(V)/Al multilayers via scanning transmission electron microscopy. The crystallinity of the observed phase differs from previously reported a priori predictions of an amorphous interlayer. The disordered FCC phase retains its symmetry after annealing for 16 h at 135 ± 5 °C, but the lattice parameter shifts consistently with an Al-rich composition. The existence of a crystalline premix in Ni(V)/Al is attributed to the electronic contribution to the entropy of crystallization. The importance of electronic entropy to the phase formation of energetic materials motivates its inclusion when constructing digital twins for atomistic kinetics and ignition sensitivity.

Crystal structure↗

DOE OSTI2025

Development of a Printable Prill Formulation Technique and Demonstration of Monomodal Prill Size on Compaction Density and Compressive Strength

Polymer-bonded explosive molding powder, or “prills,” are relied on for the fabrication of pressed high explosives since the 1950's. The wet granulation technique, also known as “slurry coating,” that is used to formulate prills, is a complex process that results in polydisperse and variable yields. This makes it difficult to study the mesoscale effect that prills have on the microstructure of a pressed article. The following study introduces a novel approach to energetic granulation that leverages techniques used in the additive manufacturing of paste-like energetic materials. This extrusion granulation, or prill printing technique, makes it possible to tailor the sizes and shapes of prills, allowing for their morphological influences to be studied in a controlled manner. The following work details the fabrication and characterization of four monomodal size lots of prills using an inert formulation (95 wt.% melamine, 5 wt.% polymer binder). Prills from each size lot were die-pressed using a fixed recipe to investigate how prill size impacts compaction density and therefore compressive strength. It was found that larger prills influence the pressing density by creating larger defects within the microstructure of a pressed article, resulting in a decrease in compressive strength.

direct ink write↗

NASA NTRS2009

Nano-Bio Quantum Technology for Device-Specific Materials

The areas discussed are still under development: I. Nano structured materials for TE applications a) SiGe and Be.Te; b) Nano particles and nanoshells. II. Quantum technology for optical devices: a) Quantum apertures; b) Smart optical materials; c) Micro spectrometer. III. Bio-template oriented materials: a) Bionanobattery; b) Bio-fuel cells; c) Energetic materials.

Choi, Sang H.↗

DOE OSTI2026

Mechanics of pore array collapse and interaction in shock-compressed polymethyl methacrylate (PMMA)

Recent studies on dynamic pore collapse have revealed significant development of shear localization, which can lead to material failure in porous structures and hot spot generation in energetic materials. These findings have dramatically improved the understanding of failure mechanisms during pore collapse but also prompt further investigation of realistic porous materials. In particular, porous media consist of many pores and porous networks. Even in low-porosity materials, pores can form in close proximity during the manufacturing process, leading to the critical question of pore–pore interaction during collapse under dynamic loading conditions. This study investigates, via plate impact experiments coupled with high-speed internal digital image correlation and shadowgraphy techniques, the collapse of two pores in shock-compressed PMMA at stresses between 0.4 and 1 GPa. The results of these experiments provide new insights into shear localization in pore collapse, in addition to distinct interactions between pores. Shadowgraphy measurements reveal novel, direct visualization of shear band development and crack evolution from pore surfaces. Spacing between adiabatic shear bands is measured over a range of impact stresses and is predicted accurately by the Grady–Kipp model. Pore interactions are found to effect a transition in the impact stress threshold at which different failure mechanisms initiate and are also found to possibly influence preferential sites for shear cracking. Throughout the study, numerical and theoretical models are leveraged to understand shear localization behavior. The role of baroclinicity and wave interactions between the pores is used to elucidate interaction mechanisms between pores.

Lawlor, Barry P. [California Institute of Technolo↗

NASA NTRS2017

Insulation Materials Comprising Fibers Having a Partially Cured Polymer Coating Thereon, Articles Including Such Insulation Materials, and Methods of Forming Such Materials and Articles

Insulation materials have a coating of a partially cured polymer on a plurality of fibers, and the plurality of coated fibers in a cross-linked polymeric matrix. Insulation may be formed by applying a preceramic polymer to a plurality of fibers, heating the preceramic polymer to form a partially cured polymer over at least portions of the plurality of fibers, disposing the plurality of fibers in a polymeric material, and curing the polymeric material. A rocket motor may be formed by disposing a plurality of coated fibers in an insulation precursor, curing the insulation precursor to form an insulation material without sintering the partially cured polymer, and providing an energetic material over the polymeric material. An article includes an insulation material over at least one surface.

Morgan, Richard E.↗

DOE OSTI2025

Kinetic analyses for solid-state phase transition of metastable amorphous-AlO x (2.5 < x ≤ 3.0) nanostructures into crystalline alumina polymorphs

Solid-solid phase change materials (SS-PCMs) hold promise for energy storage/dissipation in batteries and energetic materials. Yet, phase change kinetics for SS-PCMs undergoing metastable to semi-stable/stable phase transformations remain relatively ill-studied because trapping metastable phases remain challenging. Recently, we demonstrated the kinetic entrapment and stabilization of a highly disordered and amorphous Al-oxide phase m-AlO x @C (x~2.5-3.0) via laser ablation synthesis in solution (LASiS). We report here, to our knowledge, the first chemical kinetics analysis for S-S phase transition of the m-AlO 3 @C nanocomposites (< 5–8 nm sizes) into semi-stable equilibrium alumina phases (θ/γ-Al 2 O 3 ) via disproportionation reaction, while releasing excess trapped gases. Our results indicate the atomic density of the AlO 3 structures to be ~5–10 times less than that of the final Al 2 O 3 phases, which led to the hypothesis of a volume shrinkage process during their phase transition. Temperature-dependent X-ray diffraction studies reveal the high-temperature phase transition for m-AlO 3 → θ/γ-Al 2 O 3 to follow contracting volume kinetics model, thereby validating our earlier hypothesis. Using the geometric volume contraction model, reaction kinetics analyses from Arrhenius plots reveal the activation energy barrier for the phase transition to be ~270±11 kJ/mol. This makes the activation energy barrier nearly identical to the oxidation of micron-sized Al particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2014

Variations in Cathodoluminescent Intensity of Spacecraft Materials Exposed to Energetic Electron Bombardment

Many contemporary spacecraft materials exhibit cathodoluminescence when exposed to electron flux from the space plasma environment. A quantitative, physics-based model has been developed to predict the intensity of the glow as a function of incident electron current density and energy, temperature, and intrinsic material properties. We present a comparative study of the absolute spectral radiance for several types of dielectric and composite materials based on this model which spans three orders of magnitude. Variations in intensity are contrasted for different electron environments, different sizes of samples and sample sets, different testing and analysis methods, and data acquired at different test facilities. Together, these results allow us to estimate the accuracy and precision to which laboratory studies may be able to determine the response of spacecraft materials in the actual space environment. It also provides guidance as to the distribution of emissions that may be expected for sets of similar flight hardware under similar environmental conditions.

plasma environment↗

NASA NTRS2014

Variations in Cathodoluminescent Intensity of Spacecraft Materials Exposed to Energetic Electron Bombardment

orders of magnitude↗

NASA NTRS1995

Analysis of selected specimens from the STS-46 Energetic Oxygen Interaction with Materials-3 experiment

The Energetic Oxygen Interaction with Materials 3 (EOIM-3) experiment was flown on the STS-46 mission, which was launched on 31 Jul. 1992 and returned 8 Aug. 1992. Boeing specimens were located on both the NASA Marshall Space Flight Center (MSFC) tray and the Ballistic Missile Defense Organization (BMDO) tray integrated by the Jet Propulsion Laboratory (JPL). The EOIM-3 pallet was mounted in the Space Shuttle payload bay near the aft bulkhead. During the mission, the atomic oxygen (AO) exposure levels of specimens in these passive sample trays was about 2.3 x 10(exp 20) atoms/sq cm. The specimens also received an estimated 22 equivalent sun hours of solar exposure. In addition, it appears that the EOIM-3 pallet was exposed to a silicone contamination source and many specimens had a thin layer of silicon based deposit on their surfaces after the flight. The specimens on the MSFC tray included seven solid film lubricants, a selection of butyl rubber (B612) and silicone (S383) o-rings, three indirect scatter surfaces, and Silver/Fluorinated Ethylene Propylene (Ag/FEP) and Chemglaze A276 specimens which had previously flown on trailing edge locations of the Long Duration Exposure Facility (LDEF). The specimens on the JPL tray included composites previously flown on LDEF and two indirect scattering surfaces.

Golden, Johnny L.↗

DOE OSTI2025

Computational Determination of the Refractive Index of TATB, LLM-105, β-HMX, & α-RDX

In this study, we use Materials Studio CASTEP, an ab initio quantum mechanical (QM) program employing density functional theory (DFT), to compute the refractive index (RI) of solid energetic materials, specifically, PETN (tetragonal phase), TATB, LLM-105, β-HMX, and α-RDX. The use of quantum mechanical DFT methods affords the investigation of the optical mate rial properties of a system without the need for any experimental input. The RI values of PETN and TATB have been experimentally determined previously and are compared here to the QM derived RI values as validation of the theoretical approach in determining material optical proper ties. To date, experimental measurements to determine the RI values for LLM-105 have yet to be determined. This fact obviates the need to determine LLM-105 RI values using quantum mechanical means.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Energetic Copolymers From LLM-105 and Aliphatic Isocyanates

Energetic polymers typically feature fuel-rich backbones with pendant oxidizing explosophores, which are used to modify pressure and temperature characteristics in energetic formulations. However, these pendant explosophores generally increase sensitivity and decrease the thermal stability of the polymer in the condensed phase. Direct polymerization of insensitive high explosives (IHEs) bearing polymerizable functionalities, such as amines, provides a synthetic platform for deriving tunable energetic materials. Here, this work demonstrates the first direct polymerization of the IHE 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) with aliphatic isocyanate comonomers to yield an energetic copolyurea (PUa1) and an energetic copolyurea network (PUa2). 1 H and 13 C nuclear magnetic resonance (NMR) and Fourier transform infrared spectroscopy (FTIR) confirm copolyurea synthesis. PUa1 exhibited branching reactions commonly found in polyurea syntheses, and these side reactions were suppressed in PUa2 through use of a polyfunctional isocyanate. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) demonstrate the energetic IHE based polyurea preserves the energetic decomposition of the parent monomer LLM-105 in PUa1 (1203 J g −1 ) and PUa2 (687 J g −1 ), albeit with reduced thermal stability with peak decomposition temperatures of 235°C and 233°C, respectively. This work presents a new approach for generating energetic polymers from IHE cores with tunable energetic, thermal, and structural characteristics.

Chemistry↗

NASA NTRS2011

Ionic Liquids to Replace Hydrazine

A method for developing safe, easy-to-handle propellants has been developed based upon ionic liquids (ILs) or their eutectic mixtures. An IL is a binary combination of a typically organic cation and anion, which generally produces an ionic salt with a melting point below 100 deg C. Many ILs have melting points near, or even below, room temperature (room temperature ionic liquids, RTILs). More importantly, a number of ILs have a positive enthalpy of formation. This means the thermal energy released during decomposition reactions makes energetic ILs ideal for use as propellants. In this specific work, to date, a baseline set of energetic ILs has been identified, synthesized, and characterized. Many of the ILs in this set have excellent performance potential in their own right. In all, ten ILs were characterized for their enthalpy of formation, density, melting point, glass transition point (if applicable), and decomposition temperature. Enthalpy of formation was measured using a microcalorimeter designed specifically to test milligram amounts of energetic materials. Of the ten ILs characterized, five offer higher Isp performance than hydrazine, ranging between 10 and 113 seconds higher than the state-of-the-art propellant. To achieve this level of performance, the energetic cations 4- amino-l,2,4-triazolium and 3-amino-1,2,4-triazolium were paired with various anions in the nitrate, dicyanamide, chloride, and 3-nitro-l,2,4-triazole families. Protonation, alkylation, and butylation synthesis routes were used for creation of the different salts.

Koelfgen, Syri↗

NASA NTRS2000

Adiabatic Compression Sensitivity of Liquid Fuels and Monopropellants

Liquid rocket propellants can be sensitive to rapid compression. Such liquids may undergo decomposition and their handling may be accompanied with risk. Decomposition produces small gas bubbles in the liquid, which upon rapid compression may cause catastrophic explosions. The rapid compression can result from mechanical shocks applied on the tank containing the liquid or from rapid closure of the valves installed on the lines. It is desirable to determine the conditions that may promote explosive reactions. At Air Force Research Laboratory (AFRL), we constructed an apparatus and established a safe procedure for estimating the sensitivity of propellant materials towards mechanical shocks (Adiabatic Compression Tester). A sample is placed on a stainless steel U-tube, held isothermally at a temperature between 20 and 150 C then exposed to an abrupt mechanical shock of nitrogen gas at a pressure between 6.9 and 20.7 MPa (1000 to 3000 psi). The apparatus is computer interfaced and is driven with LABTECH NOTEBOOK-pro (registered) Software. In this presentation, the design of the apparatus is shown, the operating procedure is outlined, and the safety issues are addressed. The results obtained on different energetic materials are presented.

Ismail, Ismail M. K.↗