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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Strained Hydrocarbons as Potential Hypergolic Fuels

A storable combination of high-energy hypergolic fuel and oxidizer is advantageous to the future of reusable launch vehicles (RLVs). The combination will allow an increase in energy per unit volume of fuel and eliminate the need for an external ignition system. Strained systems have been studied as potential high-density fuels. Adding hypergolic functional groups, such as amino groups, to these hydrocarbons will potentially allow auto ignition of strained systems with hydrogen peroxide. Several straight chain amines and their strained counterparts containing an equivalent number of carbon atoms have been purchased and synthesized. These amines provide initial studies to determine the effects of fuel vapor pressure, strain energy, fuel miscibility, and amine substitution upon fuel ignition time and hypergolicity with hydrogen peroxide as an oxidizer.

Source record↗
DOE OSTI2017

Bellerophon Environment for Analysis of Materials (BEAM)

Improvements in scientific instrumentation allow imaging at mesoscopic to atomic length scales, many spectroscopic modes, and now--with the rise of multimodal acquisition systems and the associated processing capability--the era of multidimensional, informationally dense data sets has arrived. Technical issues in these combinatorial scientific fields are exacerbated by computational challenges best summarized as a necessity for drastic improvement in the capability to transfer, store, and analyze large volumes of data. The Bellerophon Environment for Analysis of Materials (BEAM) platform provides material scientists the capability to directly leverage the integrated computational and analytical power of High Performance Computing (HPC) to perform scalable data analysis and simulation and manage uploaded data files via an intuitive, cross-platform client user interface. This framework delivers authenticated, "push-button" execution of complex user workflows that deploy data analysis algorithms and computational simulations utilizing compute-and-data cloud infrastructures and HPC environments like Titan at the Oak Ridge Leadershp Computing Facility (OLCF).

Lingerfelt, Eric J↗
DOE OSTI2018

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems

Fe-Ni-Cr stainless-steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless-steels, however, have been limited by the lack of high-fidelity interatomic potentials. Here in this paper, using density functional theory as a guide, we have developed a new Fe-Ni-Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless-steel alloys at high temperatures, accurately reproduces the stacking fault energy—known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross-slip)—of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short-range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless-steels which have vast implementation in the scientific and industrial communities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tomographic detection of photon pairs produced from high-energy X-rays for the monitoring of radiotherapy dosing

Measuring the radiation dose reaching a patient’s body is difficult. Here we report a technique for the tomographic reconstruction of the location of photon pairs originating from the annihilation of positron–electron pairs produced by high-energy X-rays travelling through tissue. We used Monte Carlo simulations on pre-recorded data from tissue-mimicking phantoms and from a patient with a brain tumour to show the feasibility of this imaging modality, which we named ‘pair-production tomography’, for the monitoring of radiotherapy dosing. We simulated three image-reconstruction methods, one applicable to a pencil X-ray beam scanning through a region of interest, and two applicable to the excitation of tissue volumes via broad beams (with temporal resolution sufficient to identify coincident photon pairs via filtered back projection, or with higher temporal resolution sufficient for the estimation of a photon’s time-of-flight). In addition to the monitoring of radiotherapy dosing, we show that image contrast resulting from pair-production tomography is highly proportional to the material’s atomic number. The technique may thus also allow for element mapping and for soft-tissue differentiation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1982

Bulk formation of a metallic glass - Pd40Ni40P20

Molten spheroids of Pd40Ni40P20, of up to 0.53-cm minor diameter, were slowly cooled (1.4 K/s) on a fused silica surface under 10 to the -6 torr vacuum to a form which was entirely glassy except for some superficial crystallinity comprising less than 0.5% of the volume. The occurrence of crystallization was eliminated by subjecting the specimens to surface etching followed by a succession of heating and cooling cycles. The absence of crystallization in bulk was confirmed by X-ray diffraction, transmission electron microscopy, and calorimetry. Using the last technique, the heat of crystallization of the glass was measured to be 5.3 + or - 0.3 kJ/g atom.

Drehman, A. J.↗
NASA NTRSDate not supplied

Phosphate (U-Th)/He Thermochronology of Apollo 14 Melt Breccia 14311

Our ability to confidently characterize the impact history of the inner solar system is limited by discrepancies in radiometric dates and age interpretations for lunar rocks, impact melts, and recovered meteorites. It is therefore important to explore different thermally sensitive radiometric systems to unravel the timing and extent of the long term impact flux. Low-temperature thermochronology of lunar samples has the potential to provide more complementary geochronological datasets and further test dynamical models related to the evolution of the inner solar system (e.g., [1]). (U-Th)/He dating is based on the production of 4He atoms by radioactive alpha decay of U and Th (and to a lesser extent, Sm) in a crystal and the thermally activated volumetric diffusion of those 4He nuclides. At high temperatures, the crystal is an open system from which 4He can escape; at lower temperatures, 4He may be retained. This retention temperature depends on factors such as crystal structure and volume fraction of radiation damage in the crystal (e.g., [2, 3]), but is significantly lower for phosphate minerals compared to the diffusion of the radiogenic daughter products in other widely used chronometric systems (e.g., ~75°C in terrestrial apatite (U-Th)/He vs. ~500°C in apatite U-Th-Pb vs. ~900°C in zircon U-Th-Pb chronometry). Phosphate (U-Th)/He dating has been used to decipher peak temperatures and cooling rates related to terrestrial impact events (e.g., [4]). Pairing a low-temperature thermochronometer with higher-temperature approaches (i.e., a combined 207Pb-206Pb and (U-Th)/He approach), can therefore resolve multiple impact ages within a given sample or even grain. However, despite its potential, phosphate (U-Th)/He dating has not been reported on any lunar samples. Here we present the first lunar phosphate (U-Th)/He thermochronology on an Apollo 14 impact melt-breccia.

C A Diaz↗
DOE OSTI2020

Damped Ly α absorbers and atomic hydrogen in galaxies: the view of the GAEA model

ABSTRACT Using the GAEA semi-analytic model, we analyse the connection between Damped Ly α systems (DLAs) and H i in galaxies. Our state-of-the-art semi-analytic model is tuned to reproduce the local galaxy H i mass function, and that also reproduces other important galaxy properties, including the galaxy mass–gas metallicity relation. To produce catalogues of simulated DLAs we throw 105 random lines of sight in a composite simulated volume: dark matter haloes with log$(\frac{M_{200}}{ {\rm M}_{\odot }}) \ge 11.5$ are extracted from the Millennium Simulation, while for $9.2 \le \log (\frac{M_{200}}{ \mathrm{M}_{\odot }})\lt 11.5$ we use the Millennium II, and for $8 \le \log (\frac{M_{200}}{\mathrm{M}_{\odot }}) \lt 9.2$ a halo occupation distribution model. At 2 < z < 3, where observational data are more accurate, our fiducial model predicts the correct shape of the column density distribution function, but its normalization falls short of the observations, with the discrepancy increasing at higher redshift. The agreement with observations is significantly improved increasing both the H i masses and the disc radii of model galaxies by a factor of 2, as implemented ‘a posteriori’ in our 2M−2R model. In the redshift range of interest, haloes with $M_{200} \ge {10}^{11} \, \mathrm{M}_{\odot }$ give the major contribution to ΩDLA, and the typical DLA host halo mass is $\sim \!{10}^{11} \, \mathrm{M}_{\odot }$. The simulated DLA metallicity distribution is in relatively good agreement with observations, but our model predicts an excess of DLAs at low metallicities. Our results suggest possible improvements for the adopted modelling of the filtering mass and metal ejection in low-mass haloes.

Di Gioia, Serafina↗
NASA NTRS1994

A laser-based sizing/velocimetry technique to investigate the secondary atomization of aluminum gel propellants

A laser-based, forward-scatter diagnostic technique, employing a single laser sheet, has been developed to simultaneously measure the size and velocity of individual 10-150 micron droplets in a dilute polydisperse droplet stream (less than 1000 particles/cc) and to detect the presence of burning aluminum in these same droplets. Spectral emission from aluminum vapor in the 390-400 nm wavelength region is used as an indication of burning aluminum. The technique utilizes a 4-mm uniformly illuminated probe volume, eliminating trajectory-dependent particle sizing and size-dependent system detection bias. Particle sizing is based on a correlation of particle size with near-forward scattered light intensity. Calculations show average particle sizing variation to be within 3.5% over the expected range of refractive indices. Calibrations using a range of optical pinholes (10-100 micron) were used to verify the above sizing correlation.

Mueller, D. C.↗
DOE OSTI2022

Imaging Phase Segregation in Nanoscale Li x CoO 2 Single Particles

Li x CoO 2 (LCO) is a common battery cathode material that has recently emerged as a promising material for other applications including electrocatalysis and as electrochemical random access memory (ECRAM). During charge– discharge cycling LCO exhibits phase transformations that are significantly complicated by electron correlation. While the bulk phase diagram for an ensemble of battery particles has been studied extensively, it remains unclear how these phases scale to nanometer dimensions and the effects of strain and diffusional anisotropy at the single-particle scale. Understanding these effects is critical to modeling battery performance and for predicting the scalability and performance of electrocatalysts and ECRAM. Here we investigate isolated, epitaxial LiCoO 2 islands grown by pulsed laser deposition. After electrochemical cycling of the islands, conductive atomic force microscopy (c-AFM) is used to image the spatial distribution of conductive and insulating phases. Above 20 nm island thicknesses, we observe a kinetically arrested state in which the phase boundary is perpendicular to the Li-planes; we propose a model and present image analysis results that show smaller LCO islands have a higher conductive fraction than larger area islands, and the overall conductive fraction is consistent with the lithiation state. Thinner islands (14 nm), with a larger surface to volume ratio, are found to exhibit a striping pattern, which suggests surface energy can dominate below a critical dimension. When increasing force is applied through the AFM tip to strain the LCO islands, significant shifts in current flow are observed, and underlying mechanisms for this behavior are discussed. The c-AFM images are compared with photoemission electron microscopy images, which are used to acquire statistics across hundreds of particles. Finally, the results indicate that strain and morphology become more critical to electrochemical performance as particles approach nanometer dimensions.

25 ENERGY STORAGE↗
DOE OSTI2021

First principles calculations in support of Pu aging: calculating the effects of lattice imperfections on thermodynamics

Plutonium (Pu) has, in theory, well defined crystal structures: its atoms are arranged in regular spatial patterns. But Pu is radioactive, and as its nuclei decay those regular spatial patterns are interrupted. The interruptions are lattice imperfections, which are known to affect how materials respond to their environment. To adequately model Pu, we need to know which lattice imperfections are present, how they interact with each other, and how they affect the material’s response to its environment. The work presented here aims to use density functional theory (DFT) calculations to begin to answer the latter, in particular, how individual lattice imperfections affect measurable effects including thermal expansion (the change in volume in response to a change in temperature), heat capacity (the amount of thermal energy needed to change a material’s temperature), and elastic moduli (a material’s resistance to applied stresses). Pu poses many computational challenges. The $\textit{f}$ electrons require special attention. Of all the elements, Pu has the largest number of electrons that must be included in the calculations. Thermal effects require calculating the phonons (the lattice vibrations), which for systems containing lattice imperfections demand large, complex computational cells - but computational resources limit the size and complexity. With careful restructuring of how the calculations are performed, all these challenges have been met to enable calculations that provide insight into how lattice imperfections affect Pu’s response to its environment. Reported here are the computational challenges and the advances developed to meet them, along with the first results showing the strong effect that one prototype lattice imperfection (an interstitial Pu atom in a delta-phase Pu lattice) has on Pu’s response to its environment.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Hot-spot mix in ignition-scale implosions on the NIF

Ignition of an inertial confinement fusion (ICF) target depends on the formation of a central hot spot with sufficient temperature and areal density. Radiative and conductive losses from the hot spot can be enhanced by hydrodynamic instabilities. The concentric spherical layers of current National Ignition Facility (NIF) ignition targets consist of a plastic ablator surrounding a thin shell of cryogenic thermonuclear fuel (i.e., hydrogen isotopes), with fuel vapor filling the interior volume [S. W. Haan et al., Phys. Plasmas 18, 051001 (2011)]. The Rev. 5 ablator is doped with Ge to minimize preheat of the ablator closest to the DT ice caused by Au M-band emission from the hohlraum x-ray drive [D. S. Clark et al., Phys. Plasmas 17, 052703 (2010)]. Richtmyer-Meshkov and Rayleigh-Taylor hydrodynamic instabilities seeded by high-mode () ablator-surface perturbations can cause Ge-doped ablator to mix into the interior of the shell at the end of the acceleration phase [B. A. Hammel et al., Phys. Plasmas 18, 056310 (2011)]. As the shell decelerates, it compresses the fuel vapor, forming a hot spot. K-shell line emission from the ionized Ge that has penetrated into the hot spot provides an experimental signature of hot-spot mix. The Ge emission from tritium-hydrogen-deuterium (THD) and deuterium-tritium (DT) cryogenic targets and gas-filled plastic-shell capsules, which replace the THD layer with a mass-equivalent CH layer, was examined. The inferred amount of hot-spot-mix mass, estimated from the Ge K-shell line brightness using a detailed atomic physics code [J. J. MacFarlane et al., High Energy Density Phys. 3, 181 (2006)], is typically below the 75-ng allowance for hot-spot mix [S. W. Haan et al., Phys. Plasmas 18, 051001 (2011)]. Predictions of a simple mix model, based on linear growth of the measured surface-mass modulations, are consistent with the experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Designing Nanoscale Precipitates in Novel Cobalt-based Superalloys to Improve Creep Resistance and Operating Temperature

High-temperature structural alloys for aerospace and energy applications have long been dominated by Ni-base superalloys, whose strength and creep resistance can be attributed to microstructures consisting of a large volume fraction of ordered (L1 2 ) γ'-precipitates embedded in a disordered’(f.c.c.) γ-matrix. These alloys exhibit excellent mechanical behavior and thermal stability, but after decades of incremental improvement are nearing the theoretical limit of their operating temperatures. Conventional Co-base superalloys are solid-solution or carbide strengthened; although they see industrial use, these alloys are restricted to lower-stress applications because the absence of an ordered intermetallic phase places an upper limit on their mechanical performance. In 2006, a γ+γ' microstructure with ordered precipitates analogous to (L1 2 ) Ni 3 Al was first identified in the Co-Al-W ternary system, allowing, for the first time, the development of Co-base alloys with the potential to meet or even exceed the elevated-temperature performance of their Ni-base counterparts. The potential design space for these alloys is complex: the most advanced Ni-base superalloys may contain as many as 8-10 minor alloying additions, each with a specified purpose such as raising the γ' solvus temperature or improving creep strength. Our work has focused on assessing the effects of alloying additions on microstructure and mechanical behavior of γ'-strengthened Co-base alloys in an effort to lay the foundations for understanding this emerging alloy system. Investigation of the size, morphology, and composition of γ' and other relevant phases is investigated utilizing scanning electron microscopy (SEM) and 3-D picosecond ultraviolet local electrode atom probe tomography (APT). Microhardness, compressive yield stress at ambient and elevated temperatures, and compressive high-temperature creep measurements are employed to extract mechanical behavior. First-principle calculations have been employed to predict the stability of Co 3 (Al 0.5 ,W 0.5 ) as well as to estimate important physical parameters, such as the anti-phase boundary (APB) energy, in this system. Additionally, 2D dislocation dynamics modeling has been employed to predict the effect of γ' precipitate size and volume fraction on the critical resolved shear stress of model Ni-base superalloy systems (for which experimental data are readily available in the archival literature) as well as for the case of model Co-base superalloys. Investigations of the ternary Co-Al-W system were carried out to establish baseline values for the composition, size, morphology, and volume fraction of the strengthening γ' precipitates with respect to aging time and temperature. The addition of grain-boundary strengtheners B and Zr were investigated and found to improve creep strength compared to ternary Co-Al-W, which suffers from brittle grain boundaries. Incorporation of Ni to extend the γ+γ' two-phase field coupled with systematic replacement of Ti for Al and W was shown to raise the γ' volume fraction and solvus temperature, while reducing the bulk alloy density by enabling a reduction in W content. Ti additions also promoted dramatic improvements in both room temperature flow stress as well as the magnitude of the anomalous flow behavior leading to substantial strength increases in the range 650 – 800 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Precipitation Mechanism and Reduction of Amount of Primary Carbides During Electroslag Remelting of 8Cr13MoV Stainless Steel

The precipitation and growth of primary carbides in 8Cr13MoV steel during electroslag remelting (ESR) were studied. The effects of melting rate and fill ratio of ESR on the reduction of primary carbides were clarified. Primary carbides M{sub 7}C{sub 3} precipitated from liquid steel at the final stage of solidification, which is attributed to an enrichment of carbon and chromium in liquid steel. The carbon content in the residual liquid steel was the determining factor for the formation of primary carbides. The growth of primary carbides was affected mainly by the chromium-concentration and temperature-field gradients. An appropriate melting rate facilitated the nucleation and growth of dendrites, which caused dendrite closure and prevented the further enrichment of carbon atoms. Primary carbides were refined and their amount was reduced when using a lower ESR melting rate. The fill ratio can affect the uniformity of the temperature field in the liquid metal pool and heat transfer from the slag pool to the liquid metal pool, and an optimal fill ratio resulted in a minimum mushy zone and less primary carbides. The volume fraction of primary carbides was reduced by 23 pct when the melting rate decreased from 150 to 133 kg/h and the fill ratio increased from 0.23 to 0.33.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Re and Al additions on the microstructure and mechanical properties of Nb-18Ti-12W alloy

Microstructure and mechanical properties at 25–1200 °C of new refractory alloys, Nb-18Ti-12W (NTW), Nb-18Ti-12W-5Re (NTW-R) and Nb-18Ti-12W-5Re-1Al (NTW-RA), all compositions are in atomic percent, are reported. The alloys are developed as an alternative to a denser, more expensive and difficult-to-process refractory alloy WC-3009. After production by arc melting and hot isostatic pressing at 1400 °C, 207 MPa for 3 h, the alloys have a BCC crystal structure with the average grain size of ~150–200 μm and contain low volume fraction of (Ti,N)-rich precipitates near grain boundaries. NTW shows excellent malleability at all studied temperatures. Its yield stress at 25 °C, 1000 °C and 1200 °C is 874 MPa, 353 MPa and 202 MPa, respectively. The NTW-R and NTW-RA alloys are stronger at all the studied temperatures; however, they lack in compression ductility at 25 °C. As a result, extensive deformation twinning and formation of intergranular voids precede the fracture of these two alloys at 25 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Automated Nondestructive Assay of UF6 Cylinders: Detector Characterization and Initial Measurements

International Atomic Energy Agency (IAEA) inspectors currently perform periodic inspections at uranium enrichment plants to verify UF6 cylinder enrichment declarations. Measurements are typically performed with handheld high-resolution sensors on a sampling of cylinders assumed to be representative of the facility's entire cylinder inventory. These measurements are time-consuming and assay only a small fraction of the total cylinder volume. An automated nondestructive assay system capable of providing enrichment measurements over the full volume of the cylinder could improve upon current verification practices in terms of manpower and assay accuracy. Pacific Northwest National Laboratory is developing an Integrated Cylinder Verification System (ICVS) intended for this purpose and has developed a field prototype of the nondestructive assay (NDA) components of an ICVS. The nondestructive assay methods would combine the 'traditional' enrichment-meter signature (i.e. 186-keV emission from 235U) as well as 'non-traditional' high-energy photon signatures derived from neutrons produced primarily by 19F({alpha},n) reactions. This paper describes the design, calibration and characterization of the NaI(Tl) and LaBr3(Ce) spectrometers utilized in the field prototype. An overview of a recent field measurement campaign is then provided, supported by example gamma-ray pulse-height spectra collected on cylinders of known enrichment.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2015

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Origin of Anomalous Density Behavior of Silica Glass

The anomalous density–temperature relationship of vitreous silica with low hydroxyl content is explained by the formation of medium-range ordering structure in the glass transition process. The ordered medium-range structure has the shape of a “nanoflake” and consists of two layers of SiO 4 tetrahedra, bonded by O atoms located in the middle of the structure. The nanoflakes interact with their surrounding structures through both covalent chemical bonds and van der Waals bonds. In the formation of the van der Waals bonds, the orientation of SiO 4 tetrahedra can change, which results in an increase in distance between the nanoflakes and their surrounding structures. Thus, there is a slight volume enlargement associated with the formation of nanoflakes. Since the nanoflakes’ formation starts at a temperature near 1480 °C, and the population of the nanoflakes grows continuously as temperature decreases until about 950 °C, the bulk volume of silica glass increases in the temperature range from about 1480 °C to 950 °C. Therefore, the density anomaly of silica glass can be explained as a byproduct of forming of medium-range ordering structure in the silica glass transition.

36 MATERIALS SCIENCE↗