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At least 541 records · Page 30

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DOE OSTI2022

Shock-induced chemical decomposition and overdriven detonation in hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) single crystals

Understanding the differences in the shock compression and detonation response of insensitive high explosives (IHEs) and conventional HEs (CHEs) is a long-standing need in HE science and technology. Having previously examined 1,1-diamino-2,2-dinitroethene (FOX-7) IHE single crystals, the shock and detonation response of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)—a widely used CHE—was determined using wave profile measurements in ~250 μm thick single crystals shock compressed to 63 GPa. In marked contrast to FOX-7, RDX single crystals shocked along the [100] and [111] orientations showed wave profile features consistent with chemical decomposition onset at 15 GPa. These features were more pronounced for [100] RDX, suggesting a higher decomposition rate compared to [111] RDX. At 51 GPa and above, flat-topped single waves were observed for both orientations, showing the classic Chapman–Jouget (C–J) detonation response in which the decomposition is completed within the detonation front. The Hugoniot states and sound speeds determined for the detonation products were similar for both [100] and [111] orientations, showing that the overdriven detonation response for RDX does not depend on crystal orientation. The C–J pressure for RDX single crystals (35 GPa)—determined experimentally—is comparable to that of FOX-7. However, compared to FOX-7, chemical decomposition onset for RDX occurs at much lower pressures and the overdriven C–J detonation response occurs at higher pressures. Lastly, the present findings constitute the first experimental comparison of the shock and detonation response of conventional and insensitive HE single crystals over a broad pressure range below and above the C–J pressure.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Reducing Richtmyer–Meshkov instability jet velocity via inverse design

In this work, we detail a novel application of inverse design and advanced manufacturing to rapidly develop and experimentally validate modifications to a shaped charge jet analog. The shaped charge jet analog comprises a copper liner, a high explosive (HE), and a silicone buffer. Here, we apply a genetic algorithm to determine an optimal buffer design that can be placed between the liner and the HE that results in the largest possible change in jet velocity. The use of a genetic algorithm allows for discoveries of unintuitive, complex, yet optimal buffer designs. Experiments using the optimal design verified the effectiveness of the buffer and validated the machine learning approach to hydrodynamic design optimization.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Chemical decomposition in shock-compressed 1,1-diamino-2,2-dinitroethene (FOX-7) single crystals: Time-resolved Raman spectroscopy

Understanding the evolution of chemical decomposition—at the molecular level—in shock-compressed insensitive high explosive (IHE) single crystals is an important need. Toward this goal, time-resolved Raman spectra were measured in 1,1-diamino-2,2-dinitroethene (FOX-7) single crystals shock compressed to stresses above 20 GPa. At 22 GPa and higher stresses, the Raman peak intensities were significantly reduced, showing the onset and extent of chemical changes. At 33 GPa, no Raman peaks were observed, suggesting complete decomposition of FOX-7. The 22 GPa onset from Raman data is in marked contrast to the much higher (32 GPa) onset determined previously from wave profile measurements—showing the significantly greater sensitivity of Raman measurements for gaining insight into shock-induced molecular-level changes in IHE single crystals. The close match between the complete loss of Raman peaks at 33 GPa and the 32 GPa reaction threshold determined from continuum data makes a good case that the two results are related and they reflect significant energy release due to decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Equation of state measurement of detonation carbon condensates using optical microscopy and interferometry

Thermochemical models of detonation that estimate performance (e.g., detonation velocity, energy delivery, etc.), are based on assumptions that carbon condensates (soot) formed during detonation is largely similar to bulk carbon. However, soot constituents can range from amorphous carbon to nanodiamond and include other material phases. Since thermodynamic properties of the soot such as compressibility are imperative for accurate thermochemical modeling of detonation reaction chemistry, experimental measurements of the equation of state (EOS) which determine the compressibility are vital. Due to the mixed-phase nature of detonation soot, typical methods to measure the EOS (e.g., x-ray diffraction) are untenable. In this study, the high-pressure EOS up to 20 GPa was determined for detonation soot collected from PBX 9502, Composition B (Comp B), Hexanitrostilbene (HNS), and LX-21 high explosives by employing a direct volume technique using optical microscopy and interferometry in a diamond anvil cell. Comp B soot was determined to be the least compressible [K 0 = 57.9(17) GPa] with HNS soot [K 0 = 53.7(15) GPa], LX-21 soot [K 0 = 45.8(51) GPa], and PBX 9502 soot [K 0 = 28.2(27) GPa] being more compressible, likely due to differences in nanodiamond content as compared to amorphous carbon and graphite content.

Amorphous materials↗

DOE OSTI2021

The Origins of Blast-Loaded Vessels

As the Manhattan Project shifted to the theory of implosion assembly in 1944, plutonium was extremely rare and large uncertainties surrounded the function of the Gadget. For these reasons, a team within the Manhattan Project began another ambitious experiment: to confine the effects of detonating two tons of high explosives and enable the recovery of precious plutonium! No data existed on the subject, and the team faced numerous challenges as they engineered what is believed to be the world’s first blast-loaded confinement vessel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Co-Active Subspace Methods for the Joint Analysis of Adjacent Computer Models

Active subspace (AS) methods are a valuable tool for understanding the relationship between the inputs and outputs of a Physics simulation. In this article, an elegant generalization of the traditional ASM is developed to assess the co-activity of two computer models. This generalization, which we refer to as a Co-Active Subspace (Co-AS) Method, allows for the joint analysis of two or more computer models allowing for thorough exploration of the alignment (or non-alignment) of the respective gradient spaces. We define co-active directions, co-sensitivity indices, and a scalar “concordance” metric (and complementary “discordance” pseudo-metric) and we demonstrate that these are powerful tools for understanding the behavior of a class of computer models, especially when used to supplement traditional AS analysis. Details for efficient estimation of the Co-AS and an accompanying R package (concordance) are provided. Practical application is demonstrated through analyzing a set of simulated rate stick experiments for PBX 9501, a high explosive, offering insights into complex model dynamics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Development of inert density mock materials for HMX

Inert surrogates or mocks for high explosives are commonly used in place of the real material for complex experiments or in situations where safety is a concern. We tested several materials as potential mocks for HMX in terms of density, thermal stability, and processability. Selection criteria were developed and a literature search was conducted primarily using the Cambridge Structural Database. Moreover, out of over 200 potentially acceptable materials, six were chosen for crystallization experiments and a suite of analytical characterization. Of these six, 5-iodo-2'-deoxyuridine, N,N'-bis(2,3,4,5,6-pentafluorophenyl)oxamide, and 2,3,4,5,6-pentafluorobenzamide all were found to be thermally stable at 150°C, matched HMX density as a pressed pellet, and could be crystallized to appropriate particle sizes. These three materials are considered suitable inert density mocks for HMX and will be the subject of future testing.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Quantifying CTFE content in FK-800 using ATR-FTIR and time to peak crystallization

The chlorotrifluoroethylene (CTFE) content in vinylidene fluoride (VDF)-CTFE copolymers greatly influences the chemical and physical properties and ultimately determines the application. The copolymer known as FK-800 has a VDF:CTFE ratio of ~1:3 and is used almost exclusively as the binder in the insensitive high explosive (HE) formulation PBX 9502. Due to the dangerous nature of HE work and the effect CTFE content variations have, the ability to quickly and easily quantify CTFE content is of interest. Two techniques, attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) and time to peak crystallization measured by heat flow calorimetry, were evaluated here as potential means for quantifying CTFE content. Based on the certificate of analyses (COAs), FK-800 lots with varied CTFE content encompassing the range historically used in HE applications were used as standards for both methodologies. For FTIR, a linear regression was performed on the peak area of the C-Cl IR stretch and the CTFE content; the methodology was then demonstrated on four samples, two lots of unadulterated material and material recovered from two HE samples. The calculated CTFE content and COAs were in good agreement for all four samples. Heat flow calorimetry revealed the relationship between time to peak crystallization and CTFE content was best fit by a power regression; the methodology was then tested on two different FK-800 lots. Only one sample showed good agreement between the calculated CTFE content and the COA. This discrepancy indicates the method developed is not suitable for quantifying CTFE, but provides valuable insight regarding the crystallization behavior of VDF-CTFE copolymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural features. Machine learning techniques such as neural networks offer a ubiquitous method to develop models for physical processes. Limiting what kind of microstructural information is used as an input and assessing normalized changes in network error, the relative importance of different mechanisms can be inferred. Here we utilize binned, initial density information as network inputs to predict local shock heating in a granular high explosive trained from large-scale molecular dynamics simulations. In this study, the spatial extent of the density field used in the network is altered to assess the importance and relevant length scales of the physical mechanisms in play, where different microstructural features result in different predictive capabilities.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Posterior Covariance Matrix Approximations

Here, the Davis equation of state (EOS) is commonly used to model thermodynamic relationships for high explosive (HE) reactants. Typically, the parameters in the EOS are calibrated, with uncertainty, using a Bayesian framework and Markov Chain Monte Carlo (MCMC) methods. However, MCMC methods are computationally expensive, especially for complex models with many parameters. This paper provides a comparison between MCMC and less computationally expensive Variational methods (Variational Bayesian and Hessian Variational Bayesian) for computing the posterior distribution and approximating the posterior covariance matrix based on heterogeneous experimental data. All three methods recover similar posterior distributions and posterior covariance matrices. This study demonstrates that for this EOS parameter calibration application, the assumptions made in the two Variational methods significantly reduce the computational cost but do not substantially change the results compared to MCMC.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Code for paper "Reconstructing an Implosion with Space-Time Smoothing of Velocimetry Traces"

New diagnostics to obtain high-temporal resolution observation of surface velocity provide a rich collection of data from high-explosive (HE) experiments. Using this data to estimate the temporal evolution of an imploding, HE-driven surface is of great interest for validating simulation of the physical system and for design of future experiments. This is the code for a paper in which we propose a method for using a Gaussian process to estimate the surface position over time and provide uncertainty estimates on that reconstruction accounting for measurement error, uncertainty to sparse spatial sampling velocity data, and robustness to outlying observations. In the paper, the code is applied on data from a hemispherical HE implosion experiment. This code is for release with the paper for peer-review, replicating the results and making the figures from the paper.

Grosskopf, Michael↗

DOE OSTI2023

CTH v.13.0

SAND2023-06647O The latest version of the CTH suite of computer codes is a flexible software system designed to treat a wide range of shock wave propagation and material motion phenomena in 1-D, 2-D, or 3-D. CTH has models suitable for most conditions encountered in shock physics including material strength, fracture, distended materials, high explosives, and a variety of boundary conditions. Finite-volume analogs of the Lagrangian equations of momentum and energy conservation are employed with continuous rezoning to construct Eulerian differencing. Adaptive mesh refinement is available for maximizing resolution in regions of interest. Full Lagrangian numerical methods are available for mechanical or structural response.

Schumacher, Shane↗

DOE OSTI2015

Coherent pulse interrogation system for fiber Bragg grating sensing of strain and pressure in dynamic extremes of materials

A 100 MHz fiber Bragg grating (FBG) interrogation system is described and applied to strain and pressure sensing. The approach relies on coherent pulse illumination of the FBG sensor with a broadband short pulse from a femtosecond modelocked erbium fiber laser. After interrogation of the FBG sensor, a long multi-kilometer run of single mode fiber is used for chromatic dispersion to temporally stretch the spectral components of the reflected pulse from the FBG sensor. Dynamic strain or pressure induced spectral shifts in the FBG sensor are detected as a pulsed time domain waveform shift after encoding by the chromatic dispersive line. Signals are recorded using a single 35 GHz photodetector and a 50 G Samples per second, 25 GHz bandwidth, digitizing oscilloscope. Application of this approach to high-speed strain sensing in magnetic materials in pulsed magnetic fields to ~150 T is demonstrated. The FBG wavelength shifts are used to study magnetic field driven magnetostriction effects in LaCoO₃. A sub-microsecond temporal shift in the FBG sensor wavelength attached to the sample under first order phase change appears as a fractional length change (strain: ΔL/L<10⁻⁴) in the material. A second application used FBG sensing of pressure dynamics to nearly 2 GPa in the thermal ignition of the high explosive PBX-9501 is also demonstrated. Both applications demonstrate the use of this FBG interrogation system in dynamical extreme conditions that would otherwise not be possible using traditional FBG interrogation approaches that are deemed too slow to resolve such events.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Rapid Synthesis of Monodispersed TATB Microparticles in Ionic Liquid Micelles

Controlling microscopic morphology of energetic materials is of significant interest for the improvement of their performance and production consistency. As an important insensitive high explosive material, triaminotrinitrobenzene (TATB) has attracted tremendous research effort for military grade explosives and propellants. Here, in this study, a new, rapid and inexpensive synthesis method for monodispersed TATB microparticles based on micelle-confined precipitation was developed. Surfactant with proper hydrophilic-lipophilic balance value was found to be critical to the success of this synthesis. Lasltyl, the morphology of the TATB microparticles can be tuned between quasi-spherical and faceted by controlling the speed of recrystallization.

36 MATERIALS SCIENCE↗

DOE OSTI2012

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials

High explosives are an important class of energetic materials used in many weapons applications. Even with modern computers, the simulation of the dynamic chemical reactions and energy release is exceedingly challenging. While the scale of the detonation process may be macroscopic, the dynamic bond breaking responsible for the explosive release of energy is fundamentally quantum mechanical. Thus, any method that does not adequately describe bonding is destined to lack predictive capability on some level. Performing quantum mechanics calculations on systems with more than dozens of atoms is a gargantuan task, and severe approximation schemes must be employed in practical calculations. We have developed and tested a divide and conquer (DnC) scheme to obtain total energies, forces, and harmonic frequencies within semi-empirical quantum mechanics. The method is intended as an approximate but faster solution to the full problem and is possible due to the sparsity of the density matrix in many applications. The resulting total energy calculation scales linearly as the number of subsystems, and the method provides a path-forward to quantum mechanical simulations of millions of atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2012

xRage: HE Initiation Models

The xRage code contains three HE ignition models: Forest Fire, Cerro Grande and Ignition and Growth. After describing these models we present results of verification and validation (V and V) tests. These include simulations to determine the Pop-plot for each model and comparision with embedded velocity gauge data for shock-to-detonation transition (SDT) experiments. The data for the SDT experiments on PBX 9502 is taken from the recently developed high explosive database (HED). The HED data files contains additional meta-data with the key experimental parameters. This enables the use of scripts to automate testing: generating xRage input file, running simulation and generating comparison plots with experimental and simulated data. The simulations show that the models are robust. But there is a mesh dependence with the time for transition-to-detonation varying by several tenths of microseconds. After the transition to a detonation wave, the detonation speed and pressure may vary by a few per cent.

36 MATERIALS SCIENCE↗

DOE OSTI2012

DARHT Axis-I Diode Simulations II: Geometrical Scaling

Flash radiography of large hydrodynamic experiments driven by high explosives is a venerable diagnostic technique in use at many laboratories. Many of the largest hydrodynamic experiments study mockups of nuclear weapons, and are often called hydrotests for short. The dual-axis radiography for hydrodynamic testing (DARHT) facility uses two electron linear-induction accelerators (LIA) to produce the radiographic source spots for perpendicular views of a hydrotest. The first of these LIAs produces a single pulse, with a fixed ~60-ns pulsewidth. The second axis LIA produces as many as four pulses within 1.6-μs, with variable pulsewidths and separation. There are a wide variety of hydrotest geometries, each with a unique radiographic requirement, so there is a need to adjust the radiographic dose for the best images. This can be accomplished on the second axis by simply adjusting the pulsewidths, but is more problematic on the first axis. Changing the beam energy or introducing radiation attenuation also changes the spectrum, which is undesirable. Moreover, using radiation attenuation introduces significant blur, increasing the effective spot size. The dose can also be adjusted by changing the beam kinetic energy. This is a very sensitive method, because the dose scales as the ~2.8 power of the energy, but it would require retuning the accelerator. This leaves manipulating the beam current as the best means for adjusting the dose, and one way to do this is to change the size of the cathode. This method has been proposed, and is being tested. This article describes simulations undertaken to develop scaling laws for use as design tools in changing the Axis-1 beam current by changing the cathode size.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

Initiation and Detonation Physics on Millimeter Scales

The LLNL Detonation Science Project has a major interest in understanding the physics of detonation on a millimeter scale. This report summarizes the rate stick experiment results of two high explosives. The GO/NO-GO threshold between varying diameters of ultra-fine TATB (ufTATB) and LX-16 were recorded on an electronic streak camera and analyzed. This report summarizes the failure diameters of rate sticks for ufTATB and LX-16. Failure diameter for the ufTATB explosive, with densities at 1.80 g/cc, begin at 2.34 mm (not maintaining detonation velocity over the entire length of the rate stick). ufTATB rate sticks at the larger 3.18 mm diameter maintain a constant detonation velocity over the complete length. The PETN based and LLNL developed explosive, LX-16, with densities at 1.7 g/cc, shows detonation failure between 0.318 mm and 0.365 mm. Additional tests would be required to narrow this failure diameter further. Many of the tested rate sticks were machined using a femtosecond laser focused into a firing tank - in case of accidental detonation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗