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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Data-driven multi-element substitution of TiFe alloys for tunable thermodynamics and enhanced activation behaviour for hydrogen storage

Due to their high volumetric hydrogen storage capacity under moderate storage conditions, TiFe alloys have been widely investigated as candidates for practical solid-state hydrogen storage. Partially substituting Ti or Fe sites can improve the key characteristics of TiFe alloys, such as the first hydrogen absorption step (activation) and the equilibrium hydrogen pressure (thermodynamic properties). However, the selection of substitution elements has heavily relied on intuition and trial-and-error. Also, conventional substitution strategies have mainly focused on single-element substitution within the TiFe alloy, limiting the design space and tunability for target applications. Here, to address this limitation, we report a multi-element substitution strategy motivated by an efficient, data-driven machine learning (ML) approach combined with corroborating density functional theory (DFT) calculations. Our models successfully predict experimentally measured hydride stability in five selected alloys using only compositional descriptors. Most importantly, the multi-element substitution leads to enhanced activation properties compared to pure TiFe, achieving near room-temperature activation behaviour. This work provides a method for on-demand tuning of hydrogen storage and activation properties, which may have broad implications for data-driven discovery of energy storage materials.

Cho, YongJun [Korea Advanced Institute Science and↗
DOE OSTI2020

Discrepancy in the Critical State Void Ratio of Poorly Graded Sand due to Shear Strain Localization

The critical state (CS) concept is a theoretical framework that models the constitutive behavior of soils, including sand and other granular materials. It supports the notion of a unique postfailure state, where the soil ultimately experiences continuous shearing with no change in the plastic volumetric strain. However, the published literature has frequently noted the nonconvergence of sand specimens with different initial densities to a unique CS in the compression plane due to many factors such as specimen fabric, particle morphology, breakage, and grain size distribution. This paper examines the CS for poorly graded (uniform) glass beads and 3 different types of silica sands using 50 conventional triaxial compression (CTC) experiments, 12 oedometer tests, and in situ synchrotron microcomputed tomography (SMT) scans for 10 CTC experiments. The results of the 50 CTC experiments revealed a diffused CS zone in the compression plane, which was further examined using the in situ SMT scans. A thorough three-dimensional image analysis of the SMT scans accurately quantified the evolution of the local void ratio (elocal) versus axial compression within zones of intensive shearing toward the center of the specimen. The evolution of the void ratio was also measured using the entire volume of the specimen (eglobal). At the CS, the elocal/eglobal ratio was assessed to be ~1.25 when a single shear band developed within the scanned specimens and ~1.1-1.15 for specimens that failed via external bulging that was internally manifested by the development of multiple shear bands. This finding suggests that the CS zone in the compression plane can be attributed to the common wrong consideration of eglobal evolution in lieu of elocal within the developing shear bands. Furthermore, the lack of shear band development in uniaxial compression has made the results of the oedometer test reliable in quantifying the CS parameters in the compression plane.

58 GEOSCIENCES↗
DOE OSTI2020

Three-Dimensional Evaluation of Sand Particle Fracture Using Discrete-Element Method and Synchrotron Microcomputed Tomography Images

Recent research showed that fracture of sand particles plays a significant role in determining the plastic bulk volumetric changes of granular materials under different loading conditions. One of the major tools used to better understand the influence of particle fracture on the behavior of granular materials is discrete-element modeling (DEM). This paper employed the bonded block model (BBM) to simulate the fracture behavior of sand. Each sand particle is modeled as an agglomerate of rigid blocks bonded at their contacts using the linear-parallel contact model, which can transmit both moment and force. DEM simulated particles closely matched the actual three-dimensional (3D) shape of sand particles acquired using high-resolution 3D synchrotron microcomputed tomography (SMT). Results from unconfined one-dimensional (1D) compression of a single synthetic silica cube were used to calibrate the model parameters. Particle fracture was investigated for specimens composed of three sand particles that were loaded under confined 1D compression. Breakage energy measured from DEM models matched well with that measured experimentally. The paper studied the effects of contact loading condition and particle interaction on the fracture mode of particles using BBM that can closely capture the 3D shape of real sand particles.

58 GEOSCIENCES↗
DOE OSTI2020

Experimental system for studying temperature gradient-driven fracture of oxide nuclear fuel out of reactor

Temperature gradients in ceramic light water reactor (LWR) uranium dioxide (UO 2 ) nuclear fuel pellets generate thermal stresses that cause fractures in the fuel beginning early in the life of fresh fuel. The combination of heating due to fission and forced convective cooling on the exterior of LWR fuel rods generates a temperature profile that is difficult to replicate outside the reactor environment. In the present study, a state-of-the-art experimental set-up using electrical heating to replicate fission heating was built and surrogate fuel materials such as ceria (CeO 2 ) were used to validate the system. Cracking experiments were conducted on these surrogates by inducing reactivity-initiated-accident (RIA) like temperature gradients in the pellets via induction and direct resistance heating. Induction heating was done using copper coils and molybdenum susceptors which heated the surrogates to a threshold temperature that is sufficiently high for the fuel material to conduct current. Thereafter, direct resistance heating was used by a D.C. power supply to introduce volumetric heating to replicate LWR operating conditions analogous to fission heating. The pellets were held against nickel electrodes and mounted on a boron nitride test-stand. All the tests were carried out in a stainless-steel vacuum chamber. Simultaneous real-time dual imaging of the surrogate pellet surface has been implemented using an optical and infrared camera system which will be mounted along axial and perpendicular directions to the pellet surface respectively. A beam-splitter was used to split the incoming radiation from the sample into two halves. While one of the beams is transmitted from the splitter through a bandpass filter to obtain optical images, the other beam is reflected from the splitter to the thermal camera to capture full field temperature gradients of the as fabricated pellet surface during crack initiation and propagation. In the current series of tests, a 2-color pyrometer was used for recording and comparing the surface and centerline temperatures of the surrogate pellets in lieu of the thermal camera. A LabVIEW data acquisition system has been set up for collecting useful data during experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Shock-driven kinetic and diffusive mix in high-Z pusher ICF designs

Revolver and Double Shell Inertial Confinement Fusion capsule designs hope to achieve a robust volumetric thermonuclear burn via the use of a high-Z pusher shell filled with a cryogenic D–T fuel. Unfortunately, mix of the pusher material into the fuel (gas) may adversely impact the burn performance. Hydrodynamic instability of the metal/gas interface as the mix source is an obvious concern, but 1D effects may also be detrimental. Such effects include plasma diffusion at material interfaces, which has been the subject of numerous theoretical, computational, and experimental investigations. However, other 1D mix mechanisms may exist, which have yet to be thoroughly explored. In particular, plasma kinetic effects may drive the mix when a shock breaks out of the metal/gas interface. Using the state-of-the-art, hybrid (kinetic-ion/fluid electron), multi-ion Vlasov–Fokker–Planck code, iFP, we show herein that shock-driven kinetic effects can reconfigure the interface and the interfacial width subsequently grows diffusively. Finally, we consider any implications for high-Z pusher designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Sound speed measurements in shock-compressed cemented Tungsten carbides at pressures up to 100 GPa

To gain insights into thermodynamic states attained during shock compression of cemented tungsten carbide with 3.7 wt.% cobalt binder, we present results of longitudinal sound (release wave) speed measurements and their analysis at peak stresses up to 100 GPa (volumetric compression ratio ~ 15%). The sound speeds are determined using front-surface impact and release-wave overtake plate impact experimental configurations using laser interferometry. The measured sound speed data along with estimates for bulk sound speeds obtained using the fourth-order Birch-Murnaghan EoS and thermodynamics are used to determine the longitudinal moduli and shear moduli of shocked tungsten carbide at the various peak compression states attained in the experiments. Here, the longitudinal sound speeds were found to increase linearly with volume compression ratio from 6.97 ± 0.010 km/s at ambient conditions to 8.26 ± 0.156 km/s at a volume compression ratio of ~ 15%. The corresponding longitudinal elastic moduli also increase nearly linearly with the volume compression ratio but remain consistently lower than their theoretical predictions based on continuum models with no damage. Also, the sensitivity of shear moduli to pressure, as predicted by the Steinberg-Guinan model, is reduced substantially and the shear moduli of cemented WC with 3.7 wt.% Co remains nearly constant at ~ 310 GPa at the various peak compression stress states investigated in the present study.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pressure-induced phase transition in barium hydride studied with neutron scattering

Barium hydride can undergo a structural phase transition from an orthorhombic phase to a hexagonal phase induced by high temperature or high pressure. This transition causes an immediate increase in the hydrogen diffusion rates by over an order of magnitude, and therefore, understanding the origin and details of such transition is of great interest not only for fundamental reasons but also for improving materials for future applications. In this work, the pressure evolution of the crystal structure was characterized using neutron powder diffraction up to a maximum pressure of 11.3 GPa. The pressure dependence of the unit cell volumes, lattice parameters, atomic sites, and compressibilities were determined for both phases. A structural phase transition occurred over a wide pressure range of P = 1.3 GPa–4.9 GPa. The transition to the higher density hexagonal phase reduced the volume per formula unit of BaD 2 by 13.6%, hence increasing the volumetric storage density. In addition, we investigated the hydrogen diffusion process using high pressure quasi-elastic neutron scattering up to 7.1 GPa. Our results show that the hydrogen mobility increases with pressure in the hexagonal phase. This work sheds light on the structural and dynamical aspects of barium hydride caused by the application of high pressure. Finally, the results may aid in the development of advanced metal hydride systems with increased hydrogen dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Model for photothermal ionization and molecular recombination during pulsed ablation of polyethylene

The surface erosion of polyethylene is studied under conditions characteristic of extremely high-rate heating expected in laser-driven and high energy density experiments. A coupled model for photoionization and volumetric photothermal degradation of polyethylene is developed that includes finite rate chemistry and molecular recombination of radicals. First, the model is used to explore the evolution of radicals and hydrocarbons during isochoric heating, for which it is found that polyethylene is not in chemical equilibrium for rates >108K/s. Then, the model is used to explore the cooperativity between photoionization and photothermal ionization during one-dimensional ablation from a pulsed heating source, accounting for coupled energy deposition, thermokinetics, thermochemistry, hydrodynamics, mechanics, and thermal conduction in the ALEGRA multi-physics code. The ablation depth per energy pulse is found to agree with an analytical model for instantaneous energy deposition and absent molecular recombination or photoionization. Otherwise, molecular recombination of radicals reduces the depth of ablation per pulse, owing to thermal stabilization on forming branched molecules. Radical formation through photoionization can be compensated for by recombination, but it accelerates ablation at high enough photoionization rates. Finally, the influence of molecular recombination on the ablation depth is found to decrease for long pulses, owing to decreased recombination reaction rates at lower vapor densities near the ablated surface. These and other findings highlight competition between the processes of scission, recombination, and photoionization during pulsed ablation of polyethylene.

Moore, N. W. (ORCID:0000000272259674)↗
DOE OSTI2021

An automated multi-component gas adsorption system (MC GAS)

The knowledge gap on adsorption of complex mixtures in the literature relative to single component data represents a persistent obstacle to developing accurate process models for adsorption separations. The collection of mixed gas adsorption data is an imminent need for improved understanding of the behavior of adsorbent systems in these diverse adsorption applications. Current approaches to understanding mixture adsorption using predictive theories based on pure component adsorption experiments often fail to capture the behavior of more complex, non-ideal systems. In this work, we present an automated volumetric instrument for the measurement of mixed gas adsorption isotherms. This instrument was validated by comparison to other in-house instruments and data available in the literature, and the binary adsorption measurements were found to be thermodynamically consistent. The automation of this instrument allows for rapid collection of high-quality mixture adsorption data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Neural network for 3D inertial confinement fusion shell reconstruction from single radiographs

In inertial confinement fusion (ICF), x-ray radiography is a critical diagnostic for measuring implosion dynamics, which contain rich three-dimensional (3D) information. Traditional methods for reconstructing 3D volumes from 2D radiographs, such as filtered backprojection, require radiographs from at least two different angles or lines of sight (LOS). In ICF experiments, the space for diagnostics is limited, and cameras that can operate on fast timescales are expensive to implement, limiting the number of projections that can be acquired. To improve the imaging quality as a result of this limitation, convolutional neural networks (CNNs) have recently been shown to be capable of producing 3D models from visible light images or medical x-ray images rendered by volumetric computed tomography. Here, we propose a CNN to reconstruct 3D ICF spherical shells from single radiographs. We also examine the sensitivity of the 3D reconstruction to different illumination models using preprocessing techniques such as pseudo-flatfielding. To resolve the issue of the lack of 3D supervision, we show that training the CNN utilizing synthetic radiographs produced by known simulation methods allows for reconstruction of experimental data as long as the experimental data are similar to the synthetic data. We also show that the CNN allows for 3D reconstruction of shells that possess low mode asymmetries. Further comparisons of the 3D reconstructions with direct multiple LOS measurements are justified.

3D Reconstruction↗
DOE OSTI2021

High-pressure high-temperature synthesis and thermal equation of state of high-entropy transition metal boride

High-entropy transition metal boride (Hf 0.2 Ti 0.2 Zr 0.2 Ta 0.2 Mo 0.2 )B 2 sample was synthesized under high-pressure and high-temperature starting from ball-milled oxide precursors (HfO 2 , TiO 2 , ZrO 2 , Ta 2 O 5 , MoO 3 ) mixed with graphite and boron-carbide. Experiments were conducted in a large-volume Paris Edinburgh press combined with an in-situ Energy Dispersive X-ray Diffraction. The hexagonal AlB 2 phase with an ambient pressure volume V 0 = 27.93 ± 0.03 Å 3 was synthesized at a pressure of 0.9 GPa and temperatures above 1373K. High-pressure high-temperature studies on the synthesized high-entropy transition metal boride sample were performed to 7.6 GPa and 1873 K. The thermal equation of state fitted to the experimental data resulted in an ambient pressure bulk-modulus K 0 = 344 ± 39 GPa, dK/dT = –0.108 ± 0.027 GPa/K, and a temperature dependent volumetric thermal expansion coefficient α = α 0 + α 1 T + α 2 T –2 . The thermal stability combined with a high bulk-modulus establishes this high-entropy transition metal boride as an ultrahard high-temperature ceramic material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In situ TEM measurement of electrical properties of individual BaTiO 3 nanocubes

We report on the measurement of the electrical properties of individual pristine and doped BaTiO 3 nanocubes by using in situ transmission electron microscopy with a two-electrode configuration. The dimensions of the nanocubes tested are between 10 and 20 nm, which rendered their in situ electrical characterization challenging. We characterized 4%Cr and 5%La (atomic percentage) doped BaTiO 3 nanocubes and compared them with the properties of pristine BaTiO3 nanocubes synthesized by the same solvothermal method. We found that the resistance of all three types of nanocubes when displayed in log-scale shows a nearly linear dependence on the applied electric field (R2 ≥ 0.95) over a wide range of electric fields (50–900 kV/cm). Compared with pristine BaTiO 3 nanocubes, the resistance of both 4%Cr and 5%La doped nanocubes showed reduced variation rates with respect to the electric field, with 5%La doping, demonstrating a better reduction in the variation rate. By developing techniques capable of evaluating the properties of individual BaTiO 3 nanocubes, we expect that our work to open the door to the use of BaTiO 3 nanomaterials in the design of future multilayer ceramic capacitors with improved volumetric efficiency and ferroelectrics-enabled nanodevices with advanced functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Impact of particle loading and phase coupling on gas–solid flow dynamics: A case study of a two-phase, gas–solid flow in an annular pipe

The present study is devoted to a two-phase, gas–solid flow in an annular pipe (hollow cylinder) at an elevated pressure of 15 bars and moderate Reynolds number of circa 6000. The influence of the particle loading, the interaction between the phases, and turbulence dispersion on the flow dynamics is systematically studied by means of computational fluid dynamics simulations, employing the Ansys FLUENT commercial package. The cases with a particle volumetric fraction of 1.2% are referred to as “high particle loading,” and those with 0.13% are denoted as “low particle loading.” The following cases are investigated: (1) pure gas flow; (2) low particle loading two-phase flow with one-way coupling and with turbulence dispersion; (3) low particle loading two-phase flow with two-way coupling but without turbulence dispersion; (4) low particle loading two-phase flow with two-way coupling and with turbulence dispersion; (5) high particle loading two-phase flow with one-way coupling and with turbulence dispersion; (6) high particle loading two-phase flow with two-way coupling but without turbulence dispersion; and (7) high particle loading two-phase flow with two-way coupling and with turbulence dispersion. Additionally, the boundary layer is found to grow without fluctuations of the turbulent kinetic energy (TKE) for cases 1, 2, and 5. For case 4, the TKE fluctuations have been identified, although they appear to be less substantial than those in cases 6 and 7. The authors attribute the semi-chaotic nature of the TKE fluctuations to the particle loading and two-way coupling. In addition, the onset and development of the flow instability have been observed at a random axial distance in cases 4, 6, and 7. Such instability is also attributed to the two-way coupling with turbulence dispersion in the flow. It is concluded that the particle loading, one-way, or two-way coupling between the phases, and the turbulence dispersion models significantly influence the development of the flow dynamics with the same inlet and boundary conditions. Consequently, it is not a trivial question, which result a user should trust. The present computational results inspire to perform verification as well as experimental validation of the simulations, so the simulation results can subsequently be used with confidence for design analysis.

42 ENGINEERING↗
DOE OSTI2022

Laser-driven, ion-scale magnetospheres in laboratory plasmas. II. Particle-in-cell simulations

Ion-scale magnetospheres have been observed around comets, weakly magnetized asteroids, and localized regions on the Moon and provide a unique environment to study kinetic-scale plasma physics, in particular in the collision-less regime. In this work, we present the results of particle-in-cell simulations that replicate recent experiments on the large plasma device at the University of California, Los Angeles. Using high-repetition rate lasers, ion-scale magnetospheres were created to drive a plasma flow into a dipolar magnetic field embedded in a uniform background magnetic field. The simulations are employed to evolve idealized 2D configurations of the experiments, study highly resolved, volumetric datasets, and determine the magnetospheric structure, magnetopause location, and kinetic-scale structures of the plasma current distribution. We show the formation of a magnetic cavity and a magnetic compression in the magnetospheric region, and two main current structures in the dayside of the magnetic obstacle: the diamagnetic current, supported by the driver plasma flow, and the current associated with the magnetopause, supported by both the background and driver plasmas with some time-dependence. From multiple parameter scans, we show a reflection of the magnetic compression, bounded by the length of the driver plasma, and a higher separation of the main current structures for lower dipolar magnetic moments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Measuring sub-surface spatially varying thermal conductivity of silicon implanted with krypton

The thermal properties of semiconductors following exposure to ion irradiation are of great interest for the cooling of electronic devices; however, gradients in composition and structure due to irradiation often make the measurement difficult. Furthermore, the nature of spatial variations in thermal resistances due to spatially varying ion irradiation damage is not well understood. In this work, we develop an advancement in the analysis of time-domain thermoreflectance to account for spatially varying thermal conductivity in a material resulting from a spatial distribution of defects. We then use this method to measure the near-surface (≲1 μm) thermal conductivity of silicon wafers irradiated with Kr + ions, which has an approximate Gaussian distribution centered 260 nm into the sample. Our numerical analysis presented here allows for the spatial gradient of thermal conductivity to be extracted via what is fundamentally a volumetric measurement technique. We validate our findings via transmission electron microscopy, which is able to confirm the spatial variation of the sub-surface silicon structure, and provide additional insight into the local structure resulting from the effects of ion bombardment. Thermal measurements found the ion stopping region to have a nearly 50x reduction in thermal conductivity as compared to pristine silicon, while TEM showed the region was not fully amorphized. Our results suggest this drastic reduction in silicon thermal conductivity is primarily driven by structural defects in crystalline regions along with boundary scattering between amorphous and crystalline regions, with a negligible contribution being due to implanted krypton ions themselves.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Validation of ablation model for polyethylene using pulsed x-ray and proton exposures

The surface erosion of polyethylene is interrogated using pulsed x rays at the Z Machine (Sandia National Laboratories) and with proton beams at the Gamble II generator (Naval Research Laboratory) to validate a coupled model for volumetric thermal ablation, photoionization, finite-rate decomposition, and molecular recombination of radicals. The intense radiation pulses (up to ∼1014W/m2 over tens of nanoseconds) are used to generate one-dimensional vapor flows with low ionization fractions and a simplified geometry compared to typical laser ablation, allowing for evaluation of the model under local thermal equilibrium conditions. Areal momentum carried by the ensuing uniaxial hydrodynamic shock is used to indicate the extent of ablation. The threshold fluence for ablation is found to be in close correspondence with the bulk melt transition, and reasonable agreement with the model is obtained for peak temperatures in polyethylene up to 5500 K and heating rates up to 1011K/s where thermal decomposition reactions are also active.

Moore, N. W. (ORCID:0000000272259674)↗
DOE OSTI2023

Synchrotron radiography of Richtmyer–Meshkov instability driven by exploding wire arrays

We present a new technique for the investigation of shock-driven hydrodynamic phenomena in gases, liquids, and solids in arbitrary geometries. The technique consists of a pulsed power-driven resistive wire array explosion in combination with multi-MHz synchrotron radiography. Compared to commonly used techniques, it offers multiple advantages: (1) the shockwave geometry can be shaped to the requirements of the experiment, (2) the pressure (P > 300 MPa) generated by the exploding wires enables the use of liquid and solid hydrodynamic targets with well-characterized initial conditions (ICs), (3) the multi-MHz radiography enables data acquisition to occur within a single experiment, eliminating uncertainties regarding repeatability of the ICs and subsequent dynamics, and (4) the radiographic measurements enable estimation of compression ratios from the x-ray attenuation. In addition, the use of a synchrotron x-ray source allows the hydrodynamic samples to be volumetrically characterized at a high spatial resolution with synchrotron-based microtomography. This experimental technique is demonstrated by performing a planar Richtmyer–Meshkov instability (RMI) experiment on an aerogel–water interface characterized by Atwood number A0∼−0.8 and Mach number M∼1.5. The qualitative and quantitative features of the experiment are discussed, including the energy deposition into the exploding wires, shockwave generation, compression of the interface, startup phase of the instability, and asymptotic growth consistent with Richtmyer's impulsive theory. Additional effects unique to liquids and solids—such as cavitation bubbles caused by rarefaction flows or initial jetting due to small perturbations—are observed. It is also demonstrated that the technique is not shape dependent by driving a cylindrically convergent RMI experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗