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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Radiation response of FeCrAl-coated Zircaloy-4

Coating the surface of Zircaloy-4 light water reactor fuel cladding tube is of considerable interest for enhancing its accident tolerance. In this study, thermal annealing of FeCrAl-coated Zircaloy-4 at 725 °C for 500 h, was used to induce interfacial reactions between Zircaloy-4 and FeCrAl. The interface zones were then irradiated by 3.5 MeV Zr ions at 400 °C, up to 50, 100, 150 peak dpa values. Transmission electron microscopy (TEM) and scanning TEM were used to characterize microstructural and composition changes before and after ion irradiation. Three interfacial phases were identified: FeZr 3 , (Fe,Cr) 2 Zr, and ZrC. The widest intermetallic layer, FeZr3, had large grains. The narrower phases, (Fe,Cr)2Zr and ZrC, contained small grains and were often mixed. The unexpected observation of the ZrC phase was attributed to the presence of very small impurity level concentrations of carbon in the powder material. No void swelling was observed in any of the phases, including the FeCrAl coating and Zircaloy-4 substrate. (Fe,Cr) 2 Zr, however, fully amorphized after irradiation, even at the lowest dpa.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Search for octupolar order in NpO 2 by neutron powder diffraction

The magnetic structure of neptunium dioxide (NpO 2 ) remains a mystery despite decades of research. We revisited the search for magnetic ordering in NpO 2 by performing a powder neutron diffraction experiment at low temperatures and relatively large values of Q. Diffraction data were collected for 300 MK, 15 K, and 35 K to understand the phase transition near 25 K. However, no significant changes in the neutron diffraction pattern were identified. Using the octupolar magnetic form factor j 6 , the maximum theoretical expected value of the magnetic moment (3.27 μ B ), the calculated magnetic Bragg peak intensities would not be observable in neutron powder diffraction data. This value is much larger than the previously estimated magnetic moment of ~0.1 μ B . In conclusion, supported by experimental results, these calculations suggest that unpolarized neutron powder diffraction is unsuitable for measuring octupolar ordering in NpO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

DFT Analysis of the Binding of Rare Earth Nitrates at Internal and External Surfaces of MCM-22

MCM-22-type zeolites constitute a well-characterized tunable class of aluminosilicates suitable for elucidating the fundamental aspects of the binding of rare earth elements (REEs) in layered materials. Starting from the pure silica version ITQ-1 with a unit cell of Si 72 O 144 , a model for periodic bulk crystalline MCM-22 with a finite Al concentration is provided by replacing a Si atom with an Al atom in the unit cell at suitable tetrahedral sites near an internal pore surface. Then, a H atom is added to an O atom bridging Si and Al atoms to create a Brønsted acid site (BAS). There are no internal silanol groups in this bulk model. To generate a model for an external surface, we adopt the fully hydroxylated surface structure of a layer within the ITQ-1 precursor with two silanols per lateral unit cell. A BAS on the external surface can be generated by replacing a near-surface Si atom with an Al atom and adding a H atom, as above. The strength of binding at a BAS of REE, X, taken to be present in the solution phase as nitrates, is determined from the energy change in the reaction X(NO 3 ) 3 + ≡Si–{OH}–Al≡ → ≡Si–{OX(NO 3 ) 2 }–Al≡+ HNO 3 . The strength of binding at the silanols is determined similarly. Binding energies are determined from two approaches. The first performs periodic plane-wave density functional theory (DFT) total energy analysis for an entire unit cell of MCM-22. The second utilizes cluster models capturing the local environment of REE binding sites and performs DFT analysis with localized basis sets. The two approaches yield consistent results for Nd, revealing similarly strong binding at either an external or internal BAS, but much weaker binding at a silanol site. This is consistent with the picture deduced from recent experiments. Here, we also comment on binding at Al-bridged siloxane sites, which have been suggested as alternative binding sites to BAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Evidence of high-temperature exciton condensation in a two-dimensional semimetal

Electrons and holes can spontaneously form excitons and condense in a semimetal or semiconductor, as predicted decades ago. This type of Bose condensation can happen at much higher temperatures in comparison with dilute atomic gases. Two-dimensional (2D) materials with reduced Coulomb screening around the Fermi level are promising for realizing such a system. Here we report a change in the band structure accompanied by a phase transition at about 180 K in single-layer ZrTe 2 based on angle-resolved photoemission spectroscopy (ARPES) measurements. Below the transition temperature, gap opening and development of an ultra-flat band top around the zone center are observed. This gap and the phase transition are rapidly suppressed with extra carrier densities introduced by adding more layers or dopants on the surface. The results suggest the formation of an excitonic insulating ground state in single-layer ZrTe 2 , and the findings are rationalized by first-principles calculations and a self-consistent mean-field theory. Our study provides evidence for exciton condensation in a 2D semimetal and demonstrates strong dimensionality effects on the formation of intrinsic bound electron–hole pairs in solids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Persistent and partially mobile oxygen vacancies in Li-rich layered oxides

Increasing the energy density of layered oxide battery electrodes is challenging as accessing high states of delithiation often triggers voltage degradation and oxygen release. Here we utilize transmission-based X-ray absorption spectromicroscopy and ptychography on mechanically cross-sectioned Li 1.18–x Ni 0.21 Mn 0.53 Co 0.08 O 2–δ electrodes to quantitatively profile the oxygen deficiency over cycling at the nanoscale. The oxygen deficiency penetrates into the bulk of individual primary particles (~200 nm) and is well-described by oxygen vacancy diffusion. Using an array of characterization techniques, we demonstrate that, surprisingly, bulk oxygen vacancies that persist within the native layered phase are indeed responsible for the observed spectroscopic changes. We additionally show that the arrangement of primary particles within secondary particles (~5 μm) causes considerable heterogeneity in the extent of oxygen release between primary particles. Finally, our work merges an ensemble of length-spanning characterization methods and informs promising approaches to mitigate the deleterious effects of oxygen release in lithium-ion battery electrodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Achieving a blue-excitable yellow-emitting Ca-LMOF phosphor via water induced phase transformation

Luminescent metal-organic frameworks (LMOFs) with diverse structural features and promising fluorescence-based applications have attracted wide attention in the past two decades. In this work, a LMOF with the formula [Ca 4 (tcbpe-F) 2 (H 2 O) 3 ] (1, LMOF-411) has been constructed from calcium (Ca) and 1,1,2,2-tetrakis(4-(4-carboxyphenyl)phenyl)ethene (H 4 tcbpe-F). Compound 1 features a three-dimensional framework with a 10-nodal net topology. Due to the relatively high hydration energy of Ca 2+ , compound 1 readily transforms into a new phase formulated as [Ca(H 2 tcbpe-F)(H 2 O) 2 ] (1') upon exposure to water. Combining experimental characterization and theoretical calculations, we elucidated the mechanism of H 2 O-induced phase transition from 1 to 1'. Notably, the water induced phase transformation can be detected visibly from the change in luminescence, which originates from the fluorescent linker. Compound 1 emits green light ( λ em = 490 nm) under UV excitation, while compound 1' emits bright yellow light ( λ em = 550 nm) under blue excitation (450 nm). Compound 1' represents the first Ca based LMOF yellow phosphor and its luminescence quantum yield reaches 68%. It can be coated directly onto a commercial blue light-emitting-diode (LED) chip to fabricate a white LED (WLED).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrochemical control over stoichiometry via cation intercalation into Chevrel-phase sulphides (Cu x Mo 6 S 8 , x = 1-3)

Herein this work presents a systematic investigation of the electrochemical intercalation of aqueous copper cations into the Chevrel phase (CP) Mo 6 S 8 and its effect on the host's electronic and structural characteristics as a function of stoichiometry. The electrochemical potentials at which copper intercalates into the CP Mo 6 S 8 host in 1 M CuSO 4 were identified for Cu x Mo 6 S 8 (x = 1–3) as 0.23 V, 0.11 V, and 0.055 V (vs. Cu/Cu 2+ ) for Cu 1 Mo 6 S 8 , Cu 2 Mo 6 S 8 , and Cu 3 Mo 6 S 8 , respectively, and correlated via ex situ PXRD to stoichiometric content. Potentials were also identified that yield non-stoichiometric phases with traceable Cu content-dependent structural changes. Ab initio DFT calculations were performed to probe thermodynamic stability of Cu x Mo 6 S 8 CP compositions and the metal-to-semiconductor transitions as a function of copper content. Lastly, we demonstrate that the SK-pre-edge intensity is a successful probe for intercalant content: as copper equivalents increase, so does charge transfer to the partially occupied S 3p orbitals, resulting in a decrease in the pre-edge intensity corresponding to the excitation of a S 1s-to-3p/Mo 4d hybridized orbital.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Iodine orbital moment and chromium anisotropy contributions to CrI 3 magnetism

The recent discovery of two-dimensional (2D) magnets, with a number of interesting magnetic properties, has drawn much interest due to their potential for future 2D spintronic device applications. CrI 3 , a van der Waals magnet, exhibits two-dimensional ferromagnetism even in monolayer form, stabilized by strong magnetic anisotropy. Its interlayer magnetic ordering is coupled to structural layer stacking, implying that the charge density distribution mediating van der Waals interactions plays a key role in the magnetic interaction between the layers. Using polarization-dependent x-ray spectroscopy, we investigated the response of the electronic environment around Cr and I sites to structural changes of layer stacking order. The highly anisotropic nature of the Cr local environment is significantly enhanced and is accompanied by changes in the valence band, in the rhombohedral phase. Magnetic spectroscopy measurements reveal a sizable iodine orbital moment, indicating the iodine contribution to magnetic anisotropy. Finally, our results uncover an important role for the extended nature of anisotropic Cr orbital states in dictating interlayer magnetic interactions and the iodine contribution to magnetic anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Controlling Deformation in Al/Ti: How Interface Roughness and Orientation Drive Bimetal Mechanics

The microstructural characteristics and morphology of interfaces in metals can be crucial in governing the initiation of plasticity and early deformation mechanisms under extreme conditions. During high-strain-rate deformation, these interfaces significantly affect dislocation nucleation, twinning, and other mechanisms that directly impact material strength and failure. Despite their importance, a substantial knowledge gap remains between the observed macroscopic material behavior and the underlying role of bimetal interfaces in plasticity initiation. Here, to address this gap, large-scale molecular dynamics simulations are performed on Al/Ti bimetal structures to examine the effect of interface characteristics on the onset of plasticity under uniaxial compression. Specifically, this study investigates how interface roughness (flat vs waveform interfaces) modifies the initiation of plastic events in the microstructure. Atomistic simulations indicate that interface roughness (a microscopic behavior) reduces the stress required for dislocation nucleation, thereby reducing the peak stress relative to a flat interface. For the square interface, the step height strongly influences plasticity initiation by setting the separation of locally flat regions. Varying the interface rotation relative to the loading direction (macroscopic behavior) reveals that the peak stress for both flat and waveform interfaces initially decreases and then increases with rotation, accompanied by a shift in dominant mechanisms—from Al twinning (flat) to interface sliding and Ti-dominated phase transformation and twinning at lower angles. The change in the stress-strain slope during initial compression reflects how rotation alters the resolved shear stress and activates different slip systems. Overall, the study provides valuable insights into the role of bimetal interfaces in controlling plasticity initiation and early deformation pathways for Al/Ti under extreme loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stress-induced structural changes in superconducting Nb thin films

Here we report on the analysis of stress-induced structural changes and the formation of an omega (ω) phase in polycrystalline Nb thin films deposited on Si by high-power impulse magnetron sputtering (HiPIMS) for superconducting qubits using x-ray diffraction (XRD), transmission electron microscopy (TEM), and density-functional theory (DFT). XRD analysis indicates that internal stresses in the Nb thin films lead to the formation of {112}$\langle$111$\rangle$ deformation twins and TEM analysis shows that ω phases nucleate at some of the twin boundaries in the Nb thin films. The size of ω phases ranges from 10 to 100 nm, which is comparable to the coherence length of Nb (≈40 nm), and ≈1% volume fraction of Nb grains exhibit this ω phase. The details of the formation mechanism and superconducting properties of the ω phases are investigated by DFT and potential roles of the ω phase in Nb as a source of decoherence in superconducting qubits are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Environmental cell for in situ X-ray synchrotron micro-CT imaging with simultaneous acoustic measurements

Synchrotron radiation provides the necessary spatial and temporal resolution for non-invasive operando studies of dynamic processes under complex environmental conditions. Here a new environmental cell for simultaneous in situ dynamic X-ray imaging and measuring acoustic properties of geological samples is presented. The primary purpose of this cell is to study gas-hydrate formation in porous geo-materials and its influence on their acoustic properties. The cell is designed for cylindrical samples of 9 mm in diameter, confining and pore pressures up to 12 MPa, and temperatures from –20°C to room temperature. The cell is portable and can be easily assembled and operated at different X-ray sources. This cell enables a wide range of experiments studying physical/chemical processes in the Earth subsurface that change the mechanical properties of rocks (geochemical reactions, phase transitions, etc.).

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

PMU-data-driven Event Classification in Power Transmission Grids

This paper presents an event classification in transmission grids. The convolutional neural network (CNN)-based classifier is proposed to capture the temporal similarity of time-synchronized data stream from phasor measurement units (PMUs). The proposed CNN is trained using Bayesian optimization to search for the best hyperparameters. The effectiveness of the proposed event classification is validated through the real-world dataset from the U.S. transmission grids. This dataset includes line outage, transformer outage, frequency, and oscillation events. The validation process also includes different PMU outputs, such as voltage magnitude, phase angle, current magnitude, frequency, and rate of change of frequency (ROCOF). The results show that ROCOF gives the best classification performance compared to other PMU outputs. In addition, it is shown that the classifier trained with a larger dataset has higher accuracy. Moreover, the superiority of the proposed method is validated through comparison with other state-of-the-art classification methods.

Niazazari, Iman↗
DOE OSTI2020

The Effect of Power Electronic Loads on Western Interconnection Stability

The prevalence of power electronics in the bulk power system is increasing rapidly in both the generation and consumption of electricity. This work focuses on the effect of changing load composition - specifically the transition from single phase air conditioner motors to power electronics backed air conditioners - on power system stability. Various transmission and generation contingency events for the Western Interconnection were simulated using Positive Sequence Load Flow software and planning models from the Western Electricity Coordinating Council. In general, an increased proportion of power electronic load leads to more instability. For some specific faults resulting in fault-induced delayed voltage recovery, transitioning to higher proportions of power electronic loads helps expedite system recovery. These results demonstrate that load composition should be examined in conjunction with generation composition when evaluating system stability.

FIDVR↗
DOE OSTI2023

Simulation of Impedance Changes with Aging in Lithium Titanate-based Cells Using Physics-Based Dimensionless Modeling

Quantifying aging effects in lithium-ion cells with chemistries that have a flat open circuit potential is challenging. We implement a physics-based electrochemical model to track changes in the electrochemical impedance response of lithium titanate-based cells. Frequency domain equations of a pseudo two-dimensional model are made dimensionless, and the corresponding non-dimensional parameters are estimated using a Levenberg-Marquardt routine. The model weighs the relative contributions of changes in diffusion, ionic conduction within the electrolyte phase against solid phase electronic conduction towards cell aging. Solid-phase diffusion, charge transfer resistance and double layer capacitance at the solid-liquid interface are accounted for in the particle impedance. The estimation routine tracks dimensionless parameters using accelerated cycling data from full cells over 1000 cycles. The model can be deployed within a short time for state estimation using physics-based models without requiring prior knowledge of the battery chemistry, format, or capacity.

25 ENERGY STORAGE↗
DOE OSTI2021

Data Challenges for Structural Health Monitoring of Electrical Machines [Slides]

Induction motors (ID) consist of a stator and a rotor. Induction motor slip decreases with decreasing load. Induction motor slip decreases with decreasing load. This talk will focus on removing closely coupled power grid frequencies in an effort to observe the true dynamic response signature of induction motors. Using the time difference between the zeros, we found the frequency as it changes over time for each of the 3 phases. The frequencies of the 3 phases were averaged to reduce the effects of sidebands on the instantaneous frequency. The frequencies of the 3 phases were averaged to reduce the effects of sidebands on the instantaneous frequency. The Kalman filter rapidly synchronizes with the expected output. The sidebands were recreated using spectral subtraction. The frequency domain shows the reduction in magnitude of the power grid frequency the Kalman output was subtracted out. Kalman filtering also reveals important data about the sidebands in healthy motors. The Continuous Wavelet Transform is an alternative to a Bandpass IIR filter used in the analysis of the acceleration data. Analysis of the acceleration data reveals 4 sidebands around the slip frequency.

42 ENGINEERING↗
DOE OSTI2022

High Performance Computing to Quantify the Evolution of Microscopic Concentration Gradients During Flash Processing

During the Flash process, the cross section of a plain-carbon or a low-alloy steel is austenitized through rapid heating and transformed on rapid cooling to a predominantly martensite + bainite structure with small amounts of retained austenite. Unlike conventional heat treating, homogeneity is intentionally avoided during Flash processing of steels. The Flash process assembly consists of a pair of rolls that transfer the steel sheets through the heating and cooling stage of the thermal cycle. The initial microstructure of the steel consists of ferrite (body-centered cubic iron) + carbide ((Fe,X)mCn) mixture. The heating rate through the peak temperature is a function of temperature and reaches a peak of about 300-400°C/s and the cooling rate has a maximum value of 3,000-4,000°C/s. The on-heating phase transformations include carbide dissolution, austenite (face-centered cubic iron) nucleation and growth, and diffusion of carbon and other substitutional elements in the steel. The on-cooling phase transformations include formation of martensite (body-centered tetragonal phase containing supersaturated solute) and bainite (ferrite plates with or without fine carbides). In this project, the focus is on Fe-C-Cr steels that are currently Flash processed for armor applications. The modeling effort proposed here will help optimize the Flash thermal cycle for these low alloy steels to achieve the target performance, which is an ongoing effort at SFP Works. A significant feature of Flash processed Fe-C-Cr steels is the presence of scatter in the through-thickness in the sheet. The variability in hardness results from a variability in the bainite + martensite microstructure that is sensitive to the local chemical concentration of C and Cr. Such a chemical inhomogeneity is intentionally obtained in the Flash process. Although such a microstructural gradient is presumably responsible for the exceptional properties of the Flash processed steel, it is very important to quantify the gradients as a function of Flash variabilities in processing parameters and the input microstructure. Understanding the mechanistic pathway that leads to microstructural gradients could be ground-breaking and instrumental for achieving better process control and optimized microstructural state to meet application-specific strength-ductility requirements. Since the final microstructure depends on setting up precise solute concentration gradients through a rapid heating process, and transforming these regions into various phases, it is important to understand how small changes in steel chemistry, input microstructure (carbide size and distribution), and process variables (Flash thermal cycle) will impact the solute concentration gradients.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Achieving high-ZT in Te/Se-based thermoelectric materials via volume-constrained shear-induced plastic deformation

This study investigated the correlation between severe plastic deformation and microstructural evolution, along with the corresponding response in the thermoelectric performance. Specifically, severe plastic deformation introduced into intrinsically brittle thermoelectric materials like Bi 2 Te 3 - x Se x leads to microstructural changes ranging from nano- to micro- scales, including phase transformation, phase segregation, and stacking faults. The resultant residual strain and lattice defects in the Bi 2 Te 3-x Se x materials led to engineering of electronic bands, which increases the effective mass of electrons while controlling their concentration, thereby enhancing the power factor.

36 MATERIALS SCIENCE↗
DOE OSTI2023

SPRUCE Vegetation Phenology in Experimental Plots from Phenocam Imagery, 2015-2022

This data set consists of PhenoCam data from the SPRUCE experiment from the beginning of whole ecosystem warming (Hanson et al. 2017) in August 2015 through March 31 of 2023, with start- and end-of-season phenological transition dates derived through the end of autumn 2022. Digital cameras, or phenocams, installed in each SPRUCE enclosure track seasonal variation in vegetation “greenness”, a proxy for vegetation phenology and associated physiological activity. Three separate regions of interest (ROIs) were defined for each camera field of view, corresponding to different vegetation types and demarcating (1) Picea trees (vegetation type EN, for evergreen needleleaf); (2) Larix trees (vegetation type DN, for deciduous needleleaf); and (3) the mixed shrub layer (vegetation type SH). This data set consists of three sets of data files: 3-day summary product files: One file for each camera and each ROI (i.e. vegetation type), characterizing vegetation color at a 3-day time step Contains 35 files in *.csv format inside a compressed (*.zip) file. Transition date file: Estimates “greenness rising” (spring) and “greenness falling” (autumn) transition dates derived from the smoothed daily green chromatic coordinate (GCC) values, for each camera and each ROI (i.e. vegetation type) Contains one file in *.csv format Snow flag files: Indicate days with snow on trees or snow on ground for each experimental enclosure Contains two files in *.csv format, one for snow on trees and one for snow on ground This data set consists of two sets of companion files: Accompanying HTML files show the 90th quantiles of the mean GCC plotted together with transition dates for each vegetation type and plot. Contains three files in HTML format, one for each vegetation type One additional file in HTML format with the transition dates plotted for each vegetation type, by year R files for processing Phenocam files and flags. Contains five files in R file (*.R) format in one compressed (*.zip) file User Note: All imagery is posted in near-real time to the PhenoCam Project web page (http://phenocam.sr.unh.edu/), where it is publicly available. Scroll to “spruce” in the Gallery or link directly to the 29 SPRUCE cameras at https://tinyurl.com/y7z5mau7. The data reported here are based on the complete camera record from SPRUCE and supersedes the previously released phenocam datasets (see Related Data Sets). The estimated transition dates for previously released datasets may differ slightly (in most cases, by ±3 days or less), because following standard PhenoCam processing protocols (Richardson et al. 2018, Scientific Data), smoothing and interpolation, outlier removal, and transition date estimation are always conducted using the full data record.

SPRUCE Experiment, Marcell Experimental Forest, Sp↗