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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

On the use of charged particles to characterize precipitation in irradiated reactor pressure vessel steels with a wide range of compositions

Nuclear reactor lifetimes may be limited by nano-scale Cu-Mn-Ni-Si precipitates (CRPs and MNSPs) that form under neutron irradiation (NI) of pressure vessel (RPV) steels, resulting in hardening and ductile to brittle transition temperature increases (embrittlement). Physical models of embrittlement must be based on characterization of precipitation as a function of the combination of metallurgical and irradiation variables. Here we focus on rapid and convenient charged particle irradiations (CPI) to both: a) compare to precipitates formed in NI; and, b) use CPI to efficiently explore precipitation in steels with a very wide range of compositions. Atom probe tomography (APT) comparisons show NI and CPI for similar bulk steel solute contents yield nearly the same precipitate compositions, albeit with some differences in their number density, size and volume fraction (f) dose (dpa) dependence. Yet, the overall precipitate evolutions are very similar. Advanced high Ni (>3 wt%) RPV steels, with superior unirradiated properties, were also investigated at high CPI dpa. For typical Mn contents, MNSPs have Ni 16 Mn 6 Si 7 or Ni 3 Mn 2 Si phase type compositions, with f values that are close to the equilibrium phase separated values. In contrast, in steels with very low Mn and high Ni, Ni 2-3 Si silicide phase type precipitate compositions are observed; and when Ni is low, the precipitate compositions are close to the MnSi phase field. Low Mn significantly reduces, but does not eliminate, precipitation in high Ni steels. A comparison of dispersed barrier model predictions with measured hardening data suggests that the Ni-Si dominated precipitates are weaker dislocation obstacles than the G phase type MNSPs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Photothermal alternative to device fabrication using atomic precision advanced manufacturing techniques

The attachment of dopant precursor molecules to depassivated areas of hydrogen-terminated silicon templated with a scanning tunneling microscope (STM) has been used to create electronic devices with subnanometer precision, typically for quantum physics experiments. This process, which we call atomic precision advanced manufacturing (APAM), dopes silicon beyond the solid-solubility limit and produces electrical and optical characteristics that may also be useful for microelectronic and plasmonic applications. However, scanned probe lithography lacks the throughput required to develop more sophisticated applications. In this work, we demonstrate and characterize an APAM device workflow where scanned probe lithography of the atomic layer resist has been replaced by photolithography. An ultraviolet laser is shown to locally and controllably heat silicon above the temperature required for hydrogen depassivation on a nanosecond timescale, a process resistant to under- and overexposure. STM images indicate a narrow range of energy density where the surface is both depassivated and undamaged. Modeling that accounts for photothermal heating and the subsequent hydrogen desorption kinetics suggests that the silicon surface temperatures reached in our patterning process exceed those required for hydrogen removal in temperature-programmed desorption experiments. A phosphorus-doped van der Pauw structure made by sequentially photodepassivating a predefined area and then exposing it to phosphine is found to have a similar mobility and higher carrier density compared with devices patterned by STM. Lastly, it is also demonstrated that photodepassivation and precursor exposure steps may be performed concomitantly, a potential route to enabling APAM outside of ultrahigh vacuum.

nanoscale devices↗
DOE OSTI2024

Daily water stable isotopes, transpiration, and matrix potential data for an aspen and engelmann stand in the East River Watershed (version 2)

We provide daily stable isotope (2H & 18O) ratios in soil water and xylem (plant stem) water, as well as the sap flow (transpiration) and the soil's matric potential at a forested site near Gothic, Colorado, in the East River catchment. We measured the stable isotopic composition of the transpiration and the daily transpiration flux sum of three aspen and three engelmann spruce. In both forest stands, we installed a soil profile and measured the soil matric potential at 15, 30, and 60 cm depth as well as the stable isotopes of soil pore water at 5, 10, 30, 60, and 90 cm depths. All isotope measurements were done in situ via vapor probes connected to a cavity ring down spectrometer (Picarro L1240i).We further report the daily meteorological data observed at billy barr near our study site. We also provide for each tree the relative share of root water uptake derived from the isotope measurements via a Bayesian mixing model (MixSIAR).The daily data is provided as a time series in "Iso_MP_Sap_DataDaily_ESSDiveUpload.csv" and the units are provided in "dd.csv"; the location of the instrumented trees and soil profiles are given as latitude and longitude coordinates saved as CSV and KMZ files; and a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata.The data was gathered to investigate the short-term changes of the water sources (i.e., variation of root water uptake from different soil depths) of the studied subalpine trees.Update 07/16/2025: The relative and absolute plant water uptake depths were grouped to ensure that the MixSIAR model was applied with endmembers that differed in their d2H value by at least 3 permill and at least 1 permill for d18O. Whenever the difference between observed d2H values for two or more probes at neighboring depths was less than 3 permill, we used the average value for the source water endmember. For days at which probes that were not next to each other measurements did not differ at least 3 permill, the average of all probes between these two depths was used as the water source endmember representing the depth range between these two probes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Distinguishing Potassium Channel Resting State Conformations in Live Cells with Environment-Sensitive Fluorescence

Ion channels are polymorphic membrane proteins whose high-resolution structures offer images of individual conformations, giving us starting points for identifying the complex and transient allosteric changes that give rise to channel physiology. Here, we report live-cell imaging of voltage-dependent structural changes of voltage-gated Kv2.1 channels using peptidyl tarantula toxins labeled with an environment-sensitive fluorophore, whose spectral shifts enable identification of voltage-dependent conformation changes in the resting voltage sensing domain (VSD) of the channel. We synthesize a new environment-sensitive, far-red fluorophore, julolidine phenoxazone (JP) azide, and conjugate it to tarantula toxin GxTX to characterize Kv2.1 VSD allostery during membrane depolarization. JP has an inherent response to the polarity of its immediate surroundings, offering site-specific structural insight into each channel conformation. Using voltage-clamp spectroscopy to collect emission spectra as a function of membrane potential, we find that they vary with toxin labeling site, the presence of Kv2 channels, and changes in membrane potential. With a high-affinity conjugate in which the fluorophore itself interacts closely with the channel, the emission shift midpoint is 50 mV more negative than the Kv2.1 gating current midpoint. This suggests that substantial conformational changes at the toxin-channel interface are associated with early gating charge transitions and these are not concerted with VSD motions at more depolarized potentials. These fluorescent probes enable study of conformational changes that can be correlated with electrophysiology, putting channel structures and models into a context of live-cell membranes and physiological states.

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

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Characterization of local parameters of inclined upward air–water bubbly two-phase flows in a round pipe

The present work seeks to develop a detailed experimental database and characterize the local effects of inclination on horizontal and upward bubbly air–water two-phase flows. Experimental conditions are selected to investigate bubbly flows at a variety of orientations while reducing the influence of flow regime transition. Detailed time-averaged data is collected using state-of-the-art four-sensor conductivity probes for measurements across the flow area for five flow conditions at five inclination orientations in a 25.4 mm inner diameter pipe. Using the newly established database, effects of inclination on bubbly flows are analyzed, as are changes in liquid and gas flow rate at different orientations. The observations include (1) bubble migration and agglomeration at the top pipe wall as orientation changes from vertical to horizontal; (2) reducing the angle from vertical reduces the local gas velocity, and correspondingly reduces the global slip from greater than unity at 90° to less than unity for 60° and lower; (3) changes in the bubble size distribution are primarily at the interface between the bubble cluster and the liquid region of the pipe, not coalescence within the bubble cluster. In conclusion, physical mechanisms for these observations are proposed, and the present trends at different orientations support previous experiments in horizontal two-phase flows.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Comparison of the Forward and Reverse Photocycle Dynamics of Two Highly Similar Canonical Red/Green Cyanobacteriochromes Reveals Unexpected Differences

Cyanobacteriochromes (CBCRs) are cyanobacterial photoreceptors that exhibit photochromism between two states: a thermally stable dark-adapted state and a metastable light-adapted state with bound linear tetrapyrrole (bilin) chromophores possessing 15Z and 15E configurations, respectively. The photodynamics of canonical red/green CBCRs have been extensively studied; however, the time scales of their excited-state lifetimes and subsequent ground-state evolution rates widely differ and, at present, remain difficult to predict. Here, we compare the photodynamics of two closely related red/green CBCRs that have substantial sequence identity (~68%) and similar chromophore environments: AnPixJg2 from Anabaena sp. PCC 7120 and NpR6012g4 from Nostoc punctiforme. Using broadband transient absorption spectroscopy on the primary (125 fs to 7 ns) and secondary (7 ns to 10 ms) time scales together with global analysis modeling, our studies revealed that AnPixJg2 and NpR6012g4 have comparable quantum yields for initiating the forward ( 15Z P r → 15E P g ) and reverse ( 15E P g → 15Z P r ) reactions, which proceed through monotonic and nonmonotonic mechanisms, respectively. In addition to small discrepancies in the kinetics, the secondary reverse dynamics resolved unique features for each domain: intermediate shunts in NpR6012g4 and a Meta-Gf intermediate red-shifted from the 15Z P r photoproduct in AnPixJg2. Altogether, this study supports the conclusion that sequence similarity is a useful criterion for predicting pathways of the light-induced evolution and quantum yield of generating primary intermediate Φ p within subfamilies of CBCRs, but more studies are still needed to develop a comprehensive molecular level understanding of these processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Highly multiplexed design of an allosteric transcription factor to sense new ligands

Allosteric transcription factors (aTF) regulate gene expression through conformational changes induced by small molecule binding. Although widely used as biosensors, aTFs have proven challenging to design for detecting new molecules because mutation of ligand-binding residues often disrupts allostery. Here, we develop Sensor-seq, a high-throughput platform to design and identify aTF biosensors that bind to non-native ligands. We screen a library of 17,737 variants of the aTF TtgR, a regulator of a multidrug exporter, against six non-native ligands of diverse chemical structures – four derivatives of the cancer therapeutic tamoxifen, the antimalarial drug quinine, and the opiate analog naltrexone – as well as two native flavonoid ligands, naringenin and phloretin. Sensor-seq identifies biosensors for each of these ligands with high dynamic range and diverse specificity profiles. The structure of a naltrexone-bound design shows shape-complementary methionine-aromatic interactions driving ligand specificity. To demonstrate practical utility, we develop cell-free detection systems for naltrexone and quinine. Sensor-seq enables rapid and scalable design of new biosensors, overcoming constraints of natural biosensors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Searching for dark clumps with gravitational-wave detectors

Dark compact objects (“clumps”) transiting the Solar System exert accelerations on the test masses (TM) in a gravitational-wave (GW) detector. We reexamine the detectability of these clump transits in a variety of current and future GW detectors, operating over a broad range of frequencies. TM accelerations induced by clump transits through the inner Solar System have frequency content around f ~ μ Hz . Some of us [Fedderke et al., Phys. Rev. D 105, 103018 (2022)] recently proposed a GW detection concept with μ Hz sensitivity, based on asteroid-to-asteroid ranging. From the detailed sensitivity projection for this concept, we find both analytically and in simulation that purely gravitational clump–matter interactions would yield one detectable transit every ~ 20 yrs , if clumps with mass m cl ~ 10 14 kg saturate the dark-matter (DM) density. Other (proposed) GW detectors using local TMs and operating in higher frequency bands are sensitive to smaller clump masses and have smaller rates of discoverable signals. We also consider the case of clumps endowed with an additional attractive long-range clump–matter fifth force significantly stronger than gravity (but evading known fifth-force constraints). For the μ Hz detector concept, we use simulations to show that, for example, a clump–matter fifth-force ~ 10 3 times stronger than gravity with a range of ~ AU would boost the rate of detectable transits to a few per year for clumps in the mass range 10 11 kg ≲ m cl ≲ 10 14 kg , even if they are a ~ 1 % subcomponent of the DM. The ability of μ Hz GW detectors to probe asteroid-mass-scale dark objects that may otherwise be undetectable bolsters the science case for their development.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Microscopic Imaging Homogeneous and Single Phase Superfluid Density in $\mathrm{UTe_2}$

Odd-parity superconductor $\mathrm{UTe_2}$ shows spontaneous time-reversal symmetry breaking and multiple superconducting phases, which imply chiral superconductivity, but only in a subset of samples. Here, we microscopically observe a homogeneous superfluid density $n_s$ on the surface of $\mathrm{UTe_2}$ and an enhanced superconducting transition temperature near the edges. We also detect vortex-antivortex pairs even at zero magnetic field, indicating the existence of a hidden internal field. The temperature dependence of $n_s$, determined independent of sample geometry, does not support point nodes along the $b$ axis for a quasi-2D Fermi surface and provides no evidence for multiple phase transitions in $\mathrm{UTe_2}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Single-component-at-a-time variation study for glass-ceramic waste forms

Here, a 51-sample composition variation study was performed on glass-ceramic waste forms for a raffinate waste stream from aqueous reprocessing of used nuclear fuel containing high fractions of Mo, alkalis, alkaline earths (AEs), and rare earths (REs). The study was designed with a single-component-at-a-time variation approach off a centroid composition. The components that were varied included Al, B, Ca, Li, Mo, Na, REs, Si, Zr, and Others (containing minor components). Data analysis included crystallization curves, microstructure, and phase compositions. A number of components (i.e., Li 2 O, B 2 O 3 , REO x , MoO 3 , Na 2 O, and ZrO 2 ) significantly impacted the concentration and chemistry of phases, especially the primary phases of oxyapatite [i.e., Ca 2 RE 8 (SiO 4 ) 6 O 2 ] and powellite (i.e., AEMoO 4 ), precipitated in the slow-cool heat-treated waste forms; minor phases included cerianite [i.e., Ce x Zr (1-x) O 2 ], Ba-molybdate [i.e., Ba(Gd 0.67 Mo 0.33 O 3 ], noble metals, pollucite (i.e., CsAlSiO 4 ), and RE-borosilicate (i.e., RE 3 BSi 2 O 10 ).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Soliton Generation in Negative Thermal Expansion Materials

Strain solitons have been observed statically in several 2D materials and dynamically in substrate materials using ultrafast laser pulses. The latter case relies on lattice relaxation in response to ultrafast heating in a light-absorbing transducer material, a process which is sensitive to the thermal expansion coefficient. Here we consider an unusual case where the sign of the thermal expansion coefficient is negative, a scenario which is experimentally feasible in light of rapid and recent advances in the discovery of negative thermal expansion materials. We present numerical solutions to a nonlinear differential equation which has been repeatedly demonstrated to quantitatively model experimental data and discuss the salient results using realistic parameters for material linear and nonlinear elasticity. The solitons that emerge from the initial value problem with negative and positive thermal expansion are qualitatively different in several ways. The new case of negative thermal expansion gives rise to a nearly-periodic soliton train with chirped profile and free of an isolated shock front. We suggest this unanticipated result may be realized experimentally and assess the potential for certain applications of this generic effect.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Resistivity of Surface Steps in Bulk-Insulating Topological Insulators

Electron transport in topological insulators usually involves both topologically protected surface states and trivial electronic states in the bulk material. The surface transport is particularly interesting; however, it is also susceptible to atomic defects on the surfaces, such as vacancies, impurities, and step edges. Experimental determination of scattering effects of these surface defects requires both nanoscale spatial resolution and the ability to decipher surface transport from bulk transport. Here we directly measure the resistivity of individual surface steps in the surface dominating transport process of topological insulator Bi 2 Te 2 Se. A variable probe-spacing transport spectroscopy with a multiprobe scanning tunneling microscope is used to differentiate the surface conductance from bulk conductance, allowing the identification of a surface dominant transport regime. The technique also reveals a deviation from ideal 2D transport at atomic steps. Then, a multi-probe scanning tunneling potentiometry is employed to visualize the electrochemical potentials across individual step edges. A quantitative analysis of the potential distributions enables us to acquire a resistivity of 0.530 mΩ · cm for the one quintuple-layer atomic step. The result indicates that atomic defects, despite preserving the time-reversal symmetry, can still significantly affect the transport in topological insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy

Atom probe tomography, and related methods, probe the three-dimensional architecture of a material. The software tools that microscopists use, and how these tools are connected into workflows, makes a substantial contribution to the accuracy and precision of such a material characterization experiment. Typically, we adapt methods from other communities like mathematics, data science, computational geometry, artificial intelligence, or scientific computing. We also realize that improving on research data management is a challenge when it comes to align with the FAIR data stewardship principles. Faced with this global challenge, we are convinced that collaborating is useful. Here, we report the results and challenges with an inter-laboratory call for developing test cases for several types of atom probe software tools. The results support why defining detailed recipes of software workflows and sharing these recipes is necessary and rewarding: Open source tools and (meta)data exchange can help to make our day-to-day data processing tasks become more efficient, the training of new users and knowledge transfer become easier, and assist us with automated quantification of uncertainties to gain access to substantiated results.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Imaging the flow of holes from a collimating contact in graphene

A beam of holes formed in graphene by a collimating contact is imaged using a liquid-He cooled scanning probe microscope (SPM). The mean free path of holes is greater than the device dimensions. A zigzag shaped pattern on both sides of the collimating contact absorbs holes that enter at large angles. The image charge beneath the SPM tip defects holes, and the pattern of flow is imaged by displaying the change in conductance between contacts on opposite sides, as the tip is raster scanned across the sample. Collimation is confirmed by bending hole trajectories away from the receiving contact with an applied magnetic field. The SPM images agree well with ray-tracing simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advancing neutron diffraction for accurate structural measurement of light elements at megabar pressures

Over the last 60 years, the diamond anvil cell (DAC) has emerged as the tool of choice in high pressure science because materials can be studied at megabar pressures using X-ray and spectroscopic probes. In contrast, the pressure range for neutron diffraction has been limited due to low neutron flux even at the strongest sources and the resulting large sample sizes. Here, we introduce a neutron DAC that enables break-out of the previously limited pressure range. Key elements are ball-bearing guides for improved mechanical stability, gem-quality synthetic diamonds with novel anvil support and improved in-seat collimation. We demonstrate a pressure record of 1.15 Mbar and crystallographic analysis at 1 Mbar on the example of nickel. Additionally, insights into the phase behavior of graphite to 0.5 Mbar are described. These technical and analytical developments will further allow structural studies on low-Z materials that are difficult to characterize by X-rays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗