Search NASASearch

SEARCH · Search NASA

Results for “Density functional theory”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

481 records · Page 27

Fast Growth of Ga2O3 on Highly Offcut (100)-Oriented Substrates

Beta-Ga2O3 has emerged as a leading candidate for next-generation power electronics, radio frequency (RF) switches, and extreme environment electronics due to a wide band gap (4.6 - 4.9 eV), high dopability (approximately 40 meV activation energy for an isolated silicon donor), and melt growth characteristics resulting in commercially available 4-inch substrates and commercial demonstrations of 6-inch substrates by multiple techniques. The (100) surface of Ga2O3 is highly desirable from a device and epitaxy standpoint - bulk growth of (100) material is more scalable than (010), the surface is nearly lattice-matched to p-type partner NiO, and Al2O3 incorporates at higher concentrations without phase separation. More importantly, the impact ionization coefficients along the [100] direction are low, leading to the highest possible critical fields. This is advantageous compared to the current state of the art, (001), due to reduced surface defects and increased possible breakdown voltage. However, the epitaxial growth rate on (100) surfaces is less than 10% of other faces due to weak bonding and favorable desorption, and on-axis (100) growth easily forms twin domains. Recent demonstrations have shown growth rate improvements from 0.4 nm/min to 1.5 nm/min by growing on (100) wafers that are offcut 6 degrees in the -c direction. These films show step-flow growth from (20-1) step-edges and high electron mobility due to suppressed twins. Despite these exciting results, offcuts greater than 6 degrees have not been explored due to the waste associated with grinding and polishing large offcuts. In this talk we will discuss the molecular beam epitaxy (MBE) growth and properties of Beta-Ga2O3 grown on (100) substrates offcut in the -c direction up to 13.4 degrees. These large offcuts are enabled by edge-fed film-defined growth (EFG) where the offcut is grown into the surface by pulling the crystal through the EFG die with the seed crystal rotated by the desired offcut angle. We will demonstrate that 13.4 degrees offcut substrates still exhibit a terraced (100) surface, and that a >10x increase (>5 nm/min) in growth rate is achieved. As previously reported on lower offcuts, we observe reversal of substrate twin domains around the (001) direction at the substrate-epilayer interface. We will discuss electrical properties including record-low (by MBE) unintentional doping densities of < 5E15 cm-3 and critical breakdown field in Schottky barrier diodes comparable with state-of-the-art (001) Ga2O3 without edge termination.

36 MATERIALS SCIENCE

Evidence for large baryonic feedback at low and intermediate redshifts from kinematic Sunyaev-Zel’dovich observations with ACT and DESI photometric galaxies

Recent advances in cosmological observations have provided an unprecedented opportunity to investigate the distribution of baryons relative to the underlying matter. In this work, we show that the gas is more extended than the dark matter, and the amount of baryonic feedback at $z \lesssim 1$ disfavors low-feedback models such as that of state-of-the-art hydrodynamical simulation IllustrisTNG compared with high-feedback models such as that of the original Illustris simulation. This has important implications for bridging the gap between theory and observations and understanding galaxy formation and evolution. Furthermore, a better grasp of the baryon-dark matter link is critical to future cosmological analyses, which are currently impeded by our limited knowledge of baryonic feedback. Here, we measure the kinematic Sunyaev-Zel'dovich (kSZ) effect from the Atacama Cosmology Telescope (ACT), stacked on the luminous red galaxy (LRG) sample of the Dark Energy Spectroscopic Instrument (DESI) imaging survey. This is the first analysis to use photometric redshifts for reconstructing galaxy velocities. Due to the large number of galaxies comprising the DESI imaging survey, this is the highest signal-to-noise stacked kSZ measurement to date: we detect the signal at 13$σ$, finding strong evidence that the gas is more spread out than the dark matter, as well as a preference for larger feedback compared to some commonly used state-of-the-art hydrodynamical simulations. Here, our work opens up the possibility of recalibrating large hydrodynamical simulations using the kSZ effect. In addition, our findings highlight the importance of properly accounting for baryonic feedback with future surveys such as LSST through direct probes such as the kSZ, and shed light on long-standing enigmas in astrophysics, such as the “missing baryon” problem.

79 ASTRONOMY AND ASTROPHYSICS

Utilization of Unmanned Aircraft Systems for Environmental Purposes at the Savannah River Site – 26578

Born in the 1950s, the Savannah River Plant was constructed as a plutonium and tritium production plant. As the Cold War era came and went, a change of direction was signaled when the name of the facility changed from Savannah River Plant to Savannah River Site (1989) – the main mission at Savannah River shifted from “production” to “cleanup.” The Department of Energy is responsible for managing the 310 square miles of land that is the Savannah River Site and the cleanup/remediation activities that occur. The Savannah River National Laboratory utilizes unmanned aircraft systems to assist with some of those environmental monitoring and remediation activities. One function of unmanned aircraft systems at the Savannah River National Laboratory is conducting aerial photography and videography. Various infrastructure evaluations have been performed with unmanned aircraft – facility rooftop inspections, water tower lock verifications, earthen dam surveys, etc. An unmanned aircraft system has been used for progress footage of remediation projects – Dunbarton Bay remediation, Saltstone Disposal Unit construction, etc. Thermal cameras on an unmanned aircraft system are used to help identify cracks/leaks in structures from vantage points not readily accessible by personnel. Virtual tours of different waste units are conducted with unmanned aircraft systems for Site groups and federal/state regulators to save costs and travel time. Additionally, advanced remote sensing technologies are used on unmanned aircraft systems at the Savannah River Site. Light Detection and Ranging uses laser pulses to measure distances to the Earth's surface or other targets to create highly detailed topographic maps that accurately portray terrain (e.g., elevation changes, slopes, and contours). Data collection with a Light Detection and Ranging unit mounted on an unmanned aircraft system is quick and efficient – large-area surveys are conducted in shorter time frames. Because Light Detection and Ranging can penetrate through foliage and vegetation to ground level, it is being used in conjunction with a watershed model to study the General Separations Area of the Site to determine stormwater flow volume and direction, monitor stream stability, and forecast river flow behavior. A hyperspectral camera captures a wide spectrum of electromagnetic wavelengths across numerous narrow bands, beyond what the human eye can see. It provides detailed spectral information about the objects or surfaces in an image, which can be used to identify and analyze materials based on their spectral signatures. A hyperspectral camera mounted on an unmanned aircraft system has been used at the Savannah River Site for non-destructive evaluation of concrete and concrete structures. Unmanned aircraft systems at the Savannah River Site are also used for the application of herbicide on identified rooftops. P-Reactor and R-Reactor are entombed nuclear reactors at the Savannah River Site. Unwanted vegetation is often present on these rooftops – over time roots can penetrate seams, cracks, and joints of the general roof and concrete caps, leading to water ingress and deterioration of the structural components. For time and cost efficiencies as well as in the interest of personnel safety, an unmanned aircraft is used to dispense herbicide on rooftop areas where vegetation is noticed to help alleviate the issues/hazards.

Lorier, Troy [Savannah River National Laboratory (

Plasma phosphorylated tau217 strongly associates with memory deficits in the Alzheimer’s disease spectrum

Abstract Plasma phosphorylated tau (p-tau) biomarkers open unprecedented opportunities for identifying carriers of Alzheimer’s disease pathophysiology in early disease stages using minimally invasive techniques. Plasma p-tau biomarkers are believed to reflect tau phosphorylation and secretion. However, it remains unclear to what extent the magnitude of plasma p-tau abnormalities reflects neuronal network disturbance in the form of cognitive impairment. To address this question, we included 103 cognitively unimpaired elderly and 40 cognitively impaired, amyloid-β-positive individuals from the TRIAD cohort, in addition to 336 cognitively unimpaired and 216 cognitively impaired, amyloid-β-positive older adults from the BioFINDER-2 cohort. Participants had tau PET scans, amyloid PET scans or amyloid CSF, p-tau217, p-tau181 and p-tau231 blood measures, structural T1-MRI and cognitive assessments. In this cross-sectional study, we used regression models and correlation analyses to assess the relationship between plasma biomarkers and cognitive scores. Furthermore, we applied receiver operating characteristic curves to assess cognitive impairment across plasma biomarkers. Finally, we categorized participants into amyloid (A), p-tau (T1) and tau PET (T2) positive (+) or negative (−) profiles and ran non-parametric comparisons to assess differences across cognitive domains. We found that plasma p-tau217 was more associated with cognitive performance than p-tau181 and p-tau231 and that this relationship was particularly strong for memory scores (TRIAD: βp-tau217 = −0.53, βp-tau181 = −0.35 and βp-tau231 = −0.24; BioFINDER-2: βp-tau217 = −0.52, βp-tau181 = −0.24 and βp-tau231 = −0.29). Associations in amyloid-β-positive participants resembled these results, but other cognitive scores also showed strong associations in cognitively impaired individuals. Moreover, plasma p-tau217 outperformed plasma p-tau181 and plasma p-tau231 in identifying memory impairment (area under the curve values for TRIAD: p-tau217 = 0.86, p-tau181 = 0.77 and p-tau231 = 0.75; and for BioFINDER-2: p-tau217 = 0.86, p-tau181 = 0.76 and p-tau231 = 0.81) and in identifying executive function impairment only in the BioFINDER-2 cohort (p-tau217 = 0.82, p-tau181 = 0.76 and p-tau231 = 0.76). Lastly, we showed that subtle memory deficits were present in A+T1+T2− participants for plasma p-tau217 (P = 0.007) and plasma p-tau181 (P = 0.01) in the TRIAD cohort and for all biomarkers across cognitive domains in A+T1+T2− and A+T1+T2− individuals (P < 0.001 in all) in the BioFINDER-2 cohort. The A+T1+T2− individuals showed cognitive deficits in both cohorts (P < 0.001 in all). Together, our results suggest that plasma p-tau217 stands out as a biomarker capable of identifying memory deficits attributable to Alzheimer’s disease and that memory impairment certainly occurs in amyloid-β- and plasma p-tau-positive individuals who have no significant amounts of tau in the neocortex.

Neurosciences & Neurology

Anomalous Spin‐Optical Helical Effect in Ti‐Based Kagome Metal

The kagome lattice stands as a rich platform for hosting a wide array of correlated quantum phenomena, ranging from charge density waves and superconductivity to electron nematicity and loop current states. Direct detection of loop currents in kagome systems has remained a formidable challenge due to their intricate spatial arrangements and the weak magnetic field signatures they produce, and this has made their identification experimentally subtle. This has left their existence and underlying mechanisms a topic of intense debate. In this work, we uncover signatures compatible with loop currents: spin handedness-selective signals that surpass conventional dichroic, spin, and spin-dichroic responses. We observe this phenomenon in the kagome metal CsTi 3 ⁢Bi 5 and we call it the anomalous spin-optical helical effect. This effect arises from the coupling of light's helicity with spin-orbital electron correlations, thereby providing an indirect yet sensitive approach to probe loop-current–related electronic correlations in quantum materials. Our discovery not only enriches the debate surrounding loop currents but also offers new experimental strategies to exploit the electronic phases of quantum materials via light–matter interaction.

anomalous spin-optical helical effect

Electron temperature relations and the direct N, O, Ne, S, and Ar abundances of 49 959 star-forming galaxies in DESI data release 2

We present the largest direct-method abundance catalogue of galaxies to date, containing measurements of 49 959 star-forming galaxies at z<0.96 from DESI (Dark Energy Spectroscopic Instrument) data release 2. By directly measuring electron temperatures across multiple ionization zones, we provide constraints on a number of electron temperature relations. Using the temperature measurements, we derive reliable abundances for N, O, Ne, S, and Ar, and measure the evolution of abundances and abundance ratios of as a function of metallicity and other galaxy properties. Our measurements include direct oxygen abundances for 49 507 galaxies, leading to the discovery of the two most metal-poor galaxies in the nearby Universe, with oxygen abundances of 12+log⁡(O/H)=6.77−0.03+0.03 dex (1.2 per cent Z⊙⁠) and 12+log⁡(O/H)=6.81−0.04+0.04 dex (1.3 per cent Z⊙⁠). We identify a rare outlier population of 24 galaxies with high-N/O ratios at low metallicity, reminiscent of galaxy abundances observed in the early Universe. We find the Ne/O ratio is constant at low metallicity but increases gradually at 12+log(O/H)>8.105±0.004 dex. We show that the S/O and Ar/O abundance ratios are strongly correlated, consistent with the expected additional Type Ia enrichment channel for S and Ar. In this work, we present an initial survey of the key properties of the sample, with this data set serving as a foundation for extensive future work on galaxy abundances at low redshift.

Scholte, D. [Edinburgh U., Inst. Astron.] (ORCID:0

Small-molecule modulation of β-arrestins

β-Arrestins are multifunctional regulators of G-protein-coupled receptor (GPCR) signalling and orchestrate diverse downstream signalling events and physiological responses across the GPCR superfamily. Although GPCR pharmacology has advanced to target orthosteric and allosteric sites, as well as G proteins and GPCR kinases, direct chemical tools to modulate β-arrestin activities have remained conspicuously absent. Here we report the identification of small-molecule inhibitors that selectively target β-arrestins and delineate their mechanism of action through integrated pharmacological, biochemical, biophysical and structural analyses. These inhibitors disrupt β-arrestin engagement with agonist-activated GPCRs, impairing desensitization, internalization and β-arrestin-dependent physiological functions while sparing G protein–receptor coupling. Cryo-electron microscopy, molecular dynamics simulations and structure-guided mutagenesis reveal that one modulator, Cmpd-5, engages a pocket within the central crest of β-arrestin1 formed by the middle, C and lariat loops, a critical receptor-binding interface, stabilizing a distinct conformation that is incompatible with full β-arrestin–receptor engagement. Together, these findings establish a mechanistic framework for β-arrestin modulation, reveal a novel allosteric site for structure-based drug design, and open new avenues for transducer-targeted, pathway-specific GPCR therapeutic agents.

Kahsai, Alem W. [Duke University, Durham, NC (Unit

Combined dark matter search towards dwarf spheroidal galaxies with Fermi -LAT, HAWC, H.E.S.S., MAGIC, and VERITAS

Dwarf spheroidal galaxies (dSphs) are excellent targets for indirect dark matter (DM) searches using gamma-ray telescopes because they are thought to have high DM content and a low astrophysical background. The sensitivity of these searches is improved by combining the observations of dSphs made by different gamma-ray telescopes. We present the results of a combined search by the most sensitive currently operating gamma-ray telescopes, namely: the satellite-borne Fermi -LAT telescope; the ground-based imaging atmospheric Cherenkov telescope arrays H.E.S.S., MAGIC, and VERITAS; and the HAWC water Cherenkov detector. Individual datasets were analyzed using a common statistical approach. Results were subsequently combined via a global joint likelihood analysis. We obtain constraints on the velocity-weighted cross section 〈σv〉 for DM self-annihilation as a function of the DM particle mass. This five-instrument combination allows the derivation of up to 2-3 times more constraining upper limits on 〈σv〉 than the individual results over a wide mass range spanning from 5 GeV to 100 TeV. Depending on the DM content modeling, the 95% confidence level observed limits reach 1.5×10 -24 cm 3 s -1 and 3.2×10 -25 cm 3 s -1 , respectively, in the τ + τ - annihilation channel for a DM mass of 2 TeV.

79 ASTRONOMY AND ASTROPHYSICS

The gas-phase mass–metallicity relation of dwarf galaxies across large-scale environments using the CAVITY parent sample

Context. The gas-phase mass–metallicity relation (MZR) of galaxies shows a noticeable break in slope and an increased scatter at low stellar masses, suggesting that the physical processes governing chemical enrichment differ between dwarf and high-mass systems. Dwarf galaxies, in particular, are highly susceptible to both internal and environmental mechanisms due to their shallow potential wells. Aims. The primary aim of this work is to assess whether a single, universal MZR can describe dwarf galaxies across diverse large-scale environments, or whether systematic environmental variations emerge. To probe these, we examine the MZR and star formation rate (SFR) of dwarf galaxies with stellar masses in the range of 8.9 < log(M ★ /M ⊙ ) < 9.5. Methods. Using optical spectra from the Sloan Digital Sky Survey, we measured the fluxes of key emission lines via the pyPipe3D full spectral fitting pipeline. Aperture-corrected fluxes, along with multiple metallicity indicators and calibrations, were used to derive the MZR and the SFR for 353, 311, and 22 dwarf galaxies located in voids, filaments, and clusters, respectively. Results. We find a systematic variation in the MZR slope, steeper in voids (0.28 ± 0.03) and progressively flatter in clusters (0.17 ± 0.08), indicating a dependence of the MZR on the large-scale environment in this mass regime. When galaxies are separated by local density, no significant differences are observed between isolated and non-isolated dwarfs in voids. Isolated dwarf galaxies in filaments also exhibit properties similar to those of their counterparts in voids. However, non-isolated filament galaxies exhibit similar MZR slopes comparable to those of cluster dwarfs and flatter slopes than their counterparts in voids. Conclusions. We report both large- and local-scale environmental dependencies in the gas-phase metallicity and in the slope of the MZR for dwarf galaxies. Consistent with the general consensus on the pre-processing of galaxies in filaments, our results indicate that the influence of the local environment becomes increasingly significant within the filamentary regions of the cosmic web, affecting the chemical enrichment and star formation activity of low-mass systems. These findings further suggest that a portion of the scatter commonly observed in the MZR of dwarf galaxies arises from environmental effects.

Bidaran, Bahar [Dpto. de Física Teórica y del Cosm

The MuFusE large-volume diamond anvil cell for exploring muon-catalyzed fusion at higher pressures and temperatures

A new large-volume diamond anvil cell (DAC) has been developed for the Muon-catalyzed Fusion (μCF) Experiment (MuFusE), enabling the compression and heating of deuterium–tritium (d–t) mixtures to pressures and temperatures needed to advance μCF research. The MuFusE DAC achieves the large sample volumes necessary for high-precision fusion measurements while integrating cryogenic loading, all-metal sealing, and flexible bellows to maintain a secure environment during cell compression. Combined with remote pneumatic actuation and secondary containment, the DAC safely managed a 25 Ci tritium inventory while providing a clear optical path for in situ measurements of sample pressure and composition via laser spectroscopy. Utilizing 5 mm diameter diamond anvils oriented in the path of a high-intensity muon beam, the apparatus achieved a stable sample volume of 19.2 mm 3 at liquid density, pressures up to 933 MPa and temperatures up to 400 K—benchmarks that significantly exceed previously reported limits for static d–t targets.

Kalow, J. D. [Acceleron Fusion, Inc., Cambridge, M

Dark Energy Survey year 6 results: Magnification modeling and its impact on galaxy clustering and galaxy-galaxy lensing cosmology

Gravitational lensing magnification alters the observed spatial distribution of galaxies and must be accounted for to prevent biases in cosmological probes of the large-scale structure. We investigate its effects on the Dark Energy Survey Year 6 galaxy clustering and galaxy-galaxy lensing analyses using the fiducial lens (position tracer) sample M ag L im++. Magnification bias is parameterized by a coefficient that describes the response of the number of selected objects per unlensed area element to a change in the lensing convergence. We quantify this coefficient using the BALROG synthetic source injection catalog to account for the complexity of the selection function, and compare these results with simplified estimates. The resulting values of the magnification coefficients for each redshift bin are [3.16 ± 0.08, 2.76 ± 0.21, 4.09 ± 0.15, 4.42 ± 0.16, 4.90 ± 0.29, 4.83 ± 0.25]. Relative to Year 3, this analysis provides more precise and accurate magnification bias estimates through a larger BALROG area and reweighting to better match the data properties. Here, the cosmological results are robust when tested against various magnification parameter prior choices and also when adding cross-clustering between lens redshift bins. Neglecting magnification, however, introduces significant systematic shifts: relative to the fiducial analysis with Gaussian priors centered on the BALROG -derived estimates, we observe shifts of 1.37σ in S 8 and -0.84σ in Ω m (with cosmic shear included: -0.61σ in S 8 and -0.71σ in Ω m ), in agreement with findings from simulated data, demonstrating that magnification must be modeled to avoid biases. Freeing the magnification bias in lens bin 2 leads to unphysical negative values, further justifying its exclusion from the fiducial Year 6 analysis.

Cosmological parameters

The SPT-deep Cluster Catalog: Sunyaev–Zel’dovich Selected Clusters from Combined SPT-3G and SPTpol Measurements over 100 Square Degrees

We present a catalog of 500 galaxy cluster candidates in the SPT-Deep field: a 100 deg$^{2}$ field that combines data from the SPT-3G and SPTpol surveys to reach noise levels of 3.0, 2.2, and 9.0 μK-arcmin at 95, 150, and 220 GHz, respectively. Candidates are selected via the thermal Sunyaev–Zel’dovich (SZ) effect with a minimum significance of ξ = 4.0, resulting in a catalog of purity ∼89%. Optical data from the Dark Energy Survey and infrared data from the Spitzer Space Telescope are used to confirm 442 cluster candidates. The clusters span 0.12 < z ≲ 1.8 and 1.0 × 10$^{14}$M$_{⊙}$/h$_{70}$ < M$_{500c}$ < 8.7 × 10$^{14}$M$_{⊙}$/h$_{70}$. The sample’s median redshift is 0.74, and the median mass is 1.7 × 10$^{14}$M$_{⊙}$/h$_{70}$; these are the lowest median mass and highest median redshift of any SZ-selected sample to date. We assess the effect of infrared emission from cluster member galaxies on cluster selection by performing a joint fit to the infrared dust and tSZ signals by combining measurements from SPT and overlapping submillimeter data from Herschel/SPIRE. We find that at high redshift (z > 1), the tSZ signal is reduced by $17.9_{−3.2}^{+3.8}$%$(3.8_{−0.7}^{+0.9}$%$)$ at 150 GHz (95 GHz) due to dust contamination. We repeat our cluster finding method on dust-nulled SPT maps and find the resulting catalog is consistent with the nominal SPT-Deep catalog, suggesting dust contamination does not significantly impact the SPT-Deep selection function; we attribute this lack of bias to the inclusion of the SPT 220 GHz band.

79 ASTRONOMY AND ASTROPHYSICS

Dark energy survey year 3 results: likelihood-free, simulation-based w CDM inference with neural compression of weak-lensing map statistics

We present simulation-based cosmological wcold dark matter (wCDM) inference using dark energy survey year 3 weak-lensing maps, via neural data compression of weak-lensing map summary statistics: power spectra, peak counts, and direct map-level compression/inference with convolutional neural networks (CNN). Using simulation-based inference, also known as likelihood-free or implicit inference, we use forward-modelled mock data to estimate posterior probability distributions of unknown parameters. This approach allows all statistical assumptions and uncertainties to be propagated through the forward-modelled mock data; these include sky masks, non-Gaussian shape noise, shape measurement bias, source galaxy clustering, photometric redshift uncertainty, intrinsic galaxy alignments, non-Gaussian density fields, neutrinos, and non-linear summary statistics. We include a series of tests to validate our inference results. This paper also describes the Gower Street simulation suite: 791 full-sky pkdgrav3 dark matter simulations, with cosmological model parameters sampled with a mixed active-learning strategy, from which we construct over 3000 mock dark energy survey lensing data sets. For wCDM inference, for which we allow –1 < w < –$\frac{1}{3}$⁠, our most constraining result uses power spectra combined with map-level (CNN) inference. Using gravitational lensing data only, this map-level combination gives Ω m = 0.283$^{+0.020}_{–0.027}$⁠, S 8 = 0.804$^{+0.025}_{–0.017⁠}$, and w < –0.80 (with a 68 per cent credible interval); compared to the power spectrum inference, this is more than a factor of two improvement in dark energy parameter (Ω⁠ DE , w⁠) precision.

79 ASTRONOMY AND ASTROPHYSICS