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At least 325 records · Page 18

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NASA NTRS2018

Amorphous Phase Characterization Through X-Ray Diffraction Profile Modeling: Implications for Amorphous Phases in Gale Crater Rocks and Soils

The CheMin X-ray diffraction instrument on the Mars Science Laboratory rover has analyzed 18 rock and soil samples in Gale crater. Diffraction data allow for the identification of major crystalline phases based on the positions and intensities of well-defined peaks and also provides information regarding amorphous and poorly-ordered materials based on the shape and positions of broad scattering humps. The combination of diffraction data, elemental chemistry from APXS (Alpha Particle X-ray Spectrometer) and evolved gas analyses (EGA) from SAM (Sample Analysis at Mars) help constrain possible amorphous materials present in each sample (e.g., glass, opal, iron oxides, sulfates) but are model dependent. We present a novel method to characterize amorphous material in diffraction data and, through this approach, aim to characterize the phases collectively producing the amorphous profiles in CheMin diffraction data. This method may be applied to any diffraction data from samples containing X-ray amorphous materials, not just CheMin datasets, but we re-strict our discussion to Martian-relevant amorphous phases and diffraction data measured by CheMin or CheMin-like instruments.

Achilles, C. N.↗

DOE OSTI2018

Quantum Key Distribution with Temporal Coding of Time-Bin Qubits

In this study, we demonstrate the possibility of realizing the quantum key distribution system by temporal coding of time-bin qubits that are prepared and measured using unbalanced Mach-Zehnder interferometers. We also show that, to exclude a clear a priori identification of time-bin qubits with equal bases, their encoding with the symbols 0 and 1 can be accomplished by delaying one of them by half the clock interval. The uniqueness of measurements of qutrits in this algorithm is shown to be based on the ability of quantum particles in β-states to interfere with the probability amplitudes at the ports of the system interferometers, as well as the absence of collisions of signaling states of the qutrits in adjacent clock intervals. We describe a method for controlling such collisions, including those that are based on qubits prepared from quasi-one-photon coherent laser states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Quantification of silicon carbide grain structure in TRISO fuel by BSE image analysis

The grain structure of the silicon carbide (SiC) layer in tristructural-isotropic (TRISO) fuels has commonly been qualified in fuel specifications based on a qualitative comparison to visual standards to ensure undesirable microstructure are not produced. This approach is inherently dependent on subjective judgement and provides limited data for analysis or comparison. An alternative method to rapidly quantify (i.e., provide a numeric measure of) the grain structure of the SiC layer in TRISO fuels has been developed. This method relies on the identification of silicon carbide grain boundaries based on brightness variation in backscattered electron (BSE) images through the application of automated image processing algorithms. The speed with which the requisite BSE imaging and analysis may be completed enables the practical use of this method on an industrial scale as a part of qualifying TRISO fuel to meet a given specification on silicon carbide grain structure, which is an important parameter for TRISO fuel performance. The method is benchmarked by comparison to prior Electron-Backscattered Diffraction (EBSD) results for TRISO particles from the Advanced Gas Reactor (AGR) program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Ab initio calculation of the deprotonation constants of an atomistically defined nanometer-sized, aluminium hydroxide oligomer

Aluminium possesses significant and diverse chemistry. Numerous compounds have been defined, and the elucidation of their chemistry is of significant geochemical interest. In this paper, a brucite-like, eight-aluminium aqueous cluster is modelled with density functional theory to identify its primary site of deprotonation and the associated pK(a) constant using both explicit (a full first solvent shell) and implicit solvent. Two methods for calculating the pK(a) are compared. We found that a bond density approach is better than a direct energy calculation for ions with large charge and high symmetry. The terminal aluminium atoms have equatorial ligated waters that in solvent have one long O-H bond. This site is more reactive than any of the other protons on the particle. Insights into the experimental crystal structure and Bader's Atoms in Molecules density analysis are presented as routes to reduce the computational time required for the identification of protonation sites.

AQUEOUS SOLVATION↗

NASA NTRS2022

Energy Landscape, and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers

Identifying new nitrogenated hydrocarbon molecules in the interstellar medium (ISM) is challenging due to the lack of comprehensive spectroscopic data from experiments. In this computational work, we focus on investigating the structures, relative energies, spectroscopic constants, and energy landscape of the cyclic isomers of diazirine (c-CH2N2) using ab initio quantum chemical methods. Density functional theory (DFT) methods and coupled cluster theory with singles and doubles including perturbative triples [CCSD(T)] and CCSD(T) with the explicitly correlated F12 b correction [CCSD(T)-F12b] were employed for this purpose along with large correlation consistent cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Harmonic vibrational frequencies, infrared vibrational intensities, rotational constants, and dipole moments are reported. An harmonic vibrational fundamentals along with centrifugal distortion constants, and vibration-rotation interaction constants are also reported for all the cyclic isomers. The energies computed with the CCSD(T) and CCSD(T)-F12b methods were extrapolated to the one-particle complete basis set (CBS) limit following a three-point formula. At the CCSD(T)-F12b/CBS level of theory the 3,3H-diazirine (c-CH2N2) is the lowest energy cyclic isomer followed by 1,3H-diazirine, (E)-1,2H-Diazirine, and (Z)-1,2H-diazirine which are 20.1, 47.8, and 51.3kcal mol-1above the 3,3H-Diazirine, respectively. Accurate structures and spectroscopic constants that are reported here could be useful for future identification of these cyclic nitrogenated organic molecules in the interstellar medium or circumstellar disks.

Energy Landscape↗

DOE OSTI2024

Sextupole misalignment and defect identification and remediation in IOTA

The nonlinear integrable optics studies at the integrable optics test accelerator (IOTA) demand fine control of the chromaticity using sextupole magnets. During the last experimental run undesirable misalignments and multipole composition in some sextupole magnets impacted operations. This report outlines the beam-based methods used to identify the nature of the misalignments and defects, and the subsequent magnetic measurements and remediation of the magnets for future runs.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

Extreme Fast Charge Challenges for Lithium-Ion Battery: Variability and Positive Electrode Issues

Enabling a 10 min fast charge for electric vehicles is a possible route to reduce range anxiety and increase the utility of electric vehicles. While lithium plating during fast charging is a known challenge, the full suite of limitations which occur in full cells during a 10 min fast charge are unknown. In the present work the central constraints of extreme fast charging are explored through extensive experiments and analysis in single layer graphite/NMC532 pouch cells. Methods of developing fast-charging protocols considering the impedance and transport limitations are presented and the relative benefits of altering the charging rate, profile, relaxation, etc., are investigated. Analysis during and at the end of cycling identified both known and unexpected aging pathways. The most distinct outcomes from the work are a significant increase in cell-to-cell variability as the number of fast charge cycles increase [up to 11% (1σ)] and the identification of distinct aging of the NMC532 positive electrode including cracking of the secondary particles and a trend toward under-lithiation of the positive electrode. Here, while significant aging of the positive electrode was observed, only a few conditions had discernible Li plating and no distinct reversible Li signature was seen during periodic reference performance tests.

25 ENERGY STORAGE↗

DOE OSTI2019

Monitoring of Actinide Concentrations in Molten LiCl-KCl Salt using Alpha Spectroscopy: Final Progress Report

This project addresses the need for real time monitoring of actinide concentrations for spent fuel reprocessing utilizing alpha spectroscopy. This project specifically focuses on spent fuel reprocessing with the pyroprocessing technique that uses high temperature molten salt. Pyroprocessing uses molten salt such as lithium chloride and potassium chloride to separate out uranium and plutonium from spent fuel. To prevent any possible diversion of high purity plutonium in this process, monitoring of the actinide concentrations within the refinery are essential for safeguards and non-proliferation efforts. Alpha spectroscopy enables the identification and quantification of actinide isotopic concentrations. However, current assay methods involving intrusive sampling and ex-suit measurement require weeks to provide accurate information. A near real-time and in-situ measurement system is required to quickly quantify actinide isotopic concentrations within the salt. Semiconductor radiation detectors provide a compact, high energy resolution option for completing these measurement needs. Silicon carbide (SiC) has been shown to operate effectively at high temperatures and high chemical stability in the molten salt environment. 4H-SiC Schottky diode alpha particle detectors were fabricated and tested to determine their alpha spectroscopy capabilities. The detectors need to operate at the elevated temperatures, survive the molten salt environment, be radiation hard, and have sufficient energy resolution under all these conditions to determine isotopic concentrations. Along with the detector, a method of producing samples of the actinides in the salt is required. To produce a thin film of the actinides on the detector, which is a necessity for alpha spectroscopy, electrodeposition can be used. Electrodeposition uses an electric potential difference to selectively deposit uranium or other actinides from the salt using an anode and cathode. Deposition of the material directly onto the sensor would produce a thin film of material that would enable materials accountability measurements to be taken in real time.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRSDate not supplied

Dust-Proofing the Future: Materials Challenges for Lunar Exploration

As humanity expands its ventures into lunar exploration, the demand intensifies for materials capable of enduring extreme environmental and service conditions. The Moon’s surface presents numerous challenges, including ultra-high vacuum exposure, temperature extremes and intense radiation. Additionally, lunar regolith threatens component durability and reusability due to its abrasive nature. Lunar dust particles scoring, adhering or embedding into surfaces and within device-confined geometries, such as bearings, drive mechanisms and connectors, can cause premature component wear or failure. Furthermore, the interaction between the rocket plume and surface during vehicle landings and ascents creates severe erosive conditions near critical vehicle components and adjacent infrastructure. A key barrier hindering materials discovery for lunar dust tolerant applications is a lack of standard laboratory methods to evaluate material properties and performance under representative operating conditions. A case will be presented for research activities supporting identification, processing and characterization of candidate materials in conjunction with innovations in standardized testing and qualification. Results will highlight current and emerging test methods for simulating lunar dust exposure and component degradation, paving the way for a new generation of robust materials and coatings for space exploration.

lunar dust↗

DOE OSTI2020

Bragg curve spectroscopy for improved fission fragment identification

We report on the development of Bragg curve spectroscopy techniques to improve fission fragment identification in the measurement of independent fission product yields. The NIFFTE collaboration’s fissionTPC detector provides ionization energy and particle tracking information from neutroninduced fission targets. A joint effort between PNNL, LLNL, LANL, and the Colorado School of Mines is investigating the ionization profiles deposited by U-235, U-238, and Pu-239 fission products in this detector, with the goal of including additional stopping power information beyond a standard 2E analysis. The aim is to improve the determination of fragment atomic and mass numbers with this information, via methods such as parametric fits and machine learning techniques.

Fulsom, Bryan G.↗

DOE OSTI2024

Sextupole Misalignment and Defect Identification and Remediation in IOTA

43 PARTICLE ACCELERATORS↗

NASA NTRSDate not supplied

Materials for Extreme Environments: Paving the Way for Lunar Exploration

As humanity expands its ventures into lunar and planetary exploration, the demand intensifies for resilient materials capable of enduring extreme environmental and service conditions. The Moon’s surface presents numerous challenges, including ultra-high vacuum exposure, temperature extremes and intense radiation. Additionally, lunar regolith poses a significant threat to component durability and reusability due to its abrasive nature. Lunar dust particles scoring, adhering, or embedding into surfaces and within device-confined geometries, such as bearings, drive mechanisms and connectors, can cause premature component wear or failure. Furthermore, the interaction between the rocket plume and the surface during vehicle landings and ascents creates severe erosive conditions near critical vehicle components and adjacent infrastructure. A key barrier hindering materials discovery for lunar dust tolerant applications is a lack of standard laboratory methods to evaluate material properties and performance under representative operating conditions. A case will be presented for research activities supporting identification, processing and characterization of candidate materials in conjunction with innovations in standardized testing and qualification. Results will highlight current and emerging test methods for simulating lunar dust exposure and component degradation, paving the way for a new generation of robust materials and coatings for space exploration.

Lunar dust↗

DOE OSTI2018

Noise mitigation methods for ion detectors operating with a direct view of high temperature plasmas

In this work, we have developed an ion current measurement instrument with a direct view of a plasma that reduces the particle and radiation-induced noise current it detects by over three orders of magnitude, from tens of microamps to tens of nanoamps. This is accomplished using electric fields, magnetic fields, and physical shielding that limit the flux of particles and radiation into the instrument and suppress the secondary electrons produced within it by particle and radiation impact. Operation of this detector in various configurations, without an ion beam, has allowed identification of the sources of noise current. In our experimental setup, the largest noise contributors were found to be plasma ions and photoelectric emission due to UV radiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Automated Quantitative Analysis of Extended Irradiation Defects - Dislocations, Voids and Precipitates in Neutron Irradiated HT-9 Steel

Structural alloys that make up the core components of nuclear reactors are exposed to radiation that can substantially alter the microstructure and mechanical properties of the material. Irradiation can cause the formation of extended defects including dislocation line and loops, voids and various types of precipitates. To understand the irradiation effects, it is critical to characterize these defects individually and collectively to quantify how they evolve throughout irradiation stages. Transmission electron microscopy (TEM) is a standard tool for providing extensive size, number density and spatial distribution of extended irradiation defects, however, manual measurement of defect size and number density requires time-intensive effort to analyze enough defects that provide a statistically meaningful result and are prone to errors of subjectivity. In this work, we developed a set of MATLAB algorithms offering robust and automated identification and quantification of extended irradiation defects like dislocation lines, voids and precipitates commonly observed in neutron irradiated cladding alloys [1]. Using a neutron-irradiated HT-9 martensitic alloy irradiated at 412°C to 111.8 dpa, we demonstrate the capability of these algorithms for quantitative defect analysis. Figure 1 presents defect images of the HT-9 using an advanced diffraction contrast imaging scanning transmission electron microscopy (DCI STEM) that suppresses bend contours and provides better defect contrast compared to conventional TEM [2]. The first step of defect analysis is defect identification, a process that can be digitally achieved by contrast thresholding (for simple defect contrast) and by machine learning computer vision for defect semantic segmentation [3]. Here, labeled binary defect images (Figures 2a and 2c) were used. For dislocation density quantification, we employed an optimized circular-grid intersection method first introduced by Dr. John Steeds [4]. This method is shown in Figures 2a and 2b, where the number of intersections of dislocation lines with circular traces was measured. This produces an unbiased sampling of dislocation lines, regardless of their orientation. This process was optimized with automated digital intersection number and grid length registration. Interestingly, it was found that a relatively large number of circles in a set circular gird is was needed to produce an invariant result (Figure 2b), with a low systematic measurement error. This demonstrates the main advantage of computer-based defect analysis, in performing repetitive operations quickly with a reduced systematic error. For the quantitative analysis of voids and precipitates a challenge encountered with automated defect analysis is feature overlap, particularly when the density of voids/precipitates is high. To mitigate this problem, as shown in Figure 2d, we modified the popular circular Hough transformation and treated ‘circular shape’ as the particle descriptor for voids/precipitates, efficiently resolving the overlapping particles. In summary, this automated digital quantification together with machine learning enabled defect identification [3] opens new opportunities for standardizing the characterization workflow for quantitative analysis of extended irradiation defects.

Sainju, Rajat↗

NASA NTRS1990

Method and apparatus for determining time, direction, and composition of impacting space particles

A space particle collector for recording the time specific particles are captured, and its direction at the time of capture, utilizes an array of targets, each comprised of an MOS capacitor on a chip charged from an external source and discharged upon impact by a particle through a tab on the chip that serves as a fuse. Any impacting particle creates a crater, but only the first will cause a discharge of the capacitor. A substantial part of the metal film around the first crater is burned off by the discharge current. The time of the impulse which burns the tab, and the identification of the target, is recorded together with data from flight instruments. The metal film is partitioned into pie sections to provide a plurality of targets on each of an array of silicon wafers, thus increasing the total number of identified particles that can be collected. It is thus certain which particles were captured at what specific times.

Kinard, William H.↗

NASA NTRS1973

On particle track detectors

Aqueous sodium hydroxide is widely used to develop charged particle tracks in polycarbonate film, particularly Lexan. The chemical nature of the etching process for this system has been determined. A method employing ultra-violet absorbance was developed for monitoring the concentration of the etch products in solution. Using this method it was possible to study the formation of the etching solution saturated in etch products. It was found that the system super-saturates to a significant extent before precipitation occurs. It was also learned that the system approaches its equilibrium state rather slowly. It is felt that both these phenomena may be due to the presence of surfactant in the solution. In light of these findings, suggestions are given regarding the preparation and maintenance of the saturated etch solution. Two additional research projects, involving automated techniques for particle track analysis and particle identification using AgCl crystals, are briefly summarized.

Benton, E. V.↗

NASA NTRS1977

Optimization of confinement in a toroidal plasma subject to strong radial electric fields

The toroidal ring of plasma contained in the NASA Lewis Bumpy Torus facility may be biased to positive or negative potentials approaching 50 kV by applying dc voltages of the respective polarity to 12 or fewer midplane electrode rings. The radial electric fields, which are responsible for raising the ions to high energies by E x B/B-squared drift, then point out of or into the plasma. A preliminary report is given on the identification and optimization of independent variables which affect the ion density and confinement time in the Bumpy Torus plasma. The independent variables include the polarity, position, and number of the midplane electrode rings, the method of gas injection, and the polarity and strength of a weak vertical magnetic field. Some characteristic data taken under conditions where most of the independent variables were optimized are presented. The highest value of the electron number density on the plasma axis is 3.2 trillion per cu cm, the highest ion heating efficiency is 47%, and the longest particle containment time is 2.0 msec.

Roth, J. R.↗

DOE OSTI2023

Atomic-scale identification of defects in alite

Crystallographic defects play a crucial role in cement hydration, with initial dissolution being dominated by the formation of etch pits that rely on the intersection of defects on surfaces. However, the defects present in cement particles have remained a mystery due to the lack of detailed direct observation at the atomic scale. In this study, we used scanning transmission electron microscopy to unravel the defects in alite particles at the single-atom level. Our observations identified different types of defects, including vacancies, doping, dislocations, rough surfaces, and grain boundaries. Atomic ordering in the alite crystal was further examined based on our single-atom recognition method. Our findings indicate that defects in cement particles may serve as reactive sites during the early hydration stage, facilitating the initial dissolution and providing nucleation sites for hydration products. Finally, this work provides insights into cement defect formation at the single-atom level and offers new opportunities in tuning the hydration process through defect engineering of cement particles.

36 MATERIALS SCIENCE↗