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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Crossover between weak antilocalization and weak localization in few-layer W Te 2 : Role of electron-electron interactions

We report electron transport studies in an encapsulated few-layer WTe 2 at low temperatures and high magnetic fields. The magnetoconductance reveals a temperature-induced crossover between weak antilocalization and weak localization in the quantum diffusive regime. Here we show that the crossover clearly manifests coexistence and competition among several characteristic lengths, including the dephasing length, the spin-flip length, and the mean free path. In addition, low-temperature conductance increases logarithmically with the increase of temperature indicating an interplay of electron-electron interaction (EEI) and spin-orbit coupling (SOC). We demonstrate the existence and quantify the strengths of EEI and SOC which are considered to be responsible for gap opening in the quantum spin Hall state in WTe 2 at the monolayer limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phase-resolved terahertz nanoimaging of W Te 2 microcrystals

The terahertz (THz) electrodynamics of few-layer W⁢Te 2 is dominated by the plasmon response. However, THz surface plasmons (SPs) with long wavelengths in two-dimensional exfoliated crystals are typically confined by the lateral geometry. Direct visualization of the plasmonic standing wave patterns is challenging due to the spatial confinement and low quality factor of the SP, especially for samples that are only a few monolayers thick. Here, we resolve subtle real-space features of the plasmonic response of W⁢Te 2 by augmenting more common scattering amplitude experiments with the phase contrast accomplished within the time-domain version of THz nanoimaging. Amplitude and phase images allow us to quantitatively evaluate the evolution of the plasmonic response at cryogenic temperatures in samples with variable thickness from 3 to 12 monolayers. Further, the proposed imaging modality is universally applicable to the THz near-field nanoscopy of low-dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Dark-exciton energy splitting in monolayer W Se 2 : Insights from time-dependent density functional theory

Here, we present here a formalism based on time-dependent density functional theory to describe characteristics of both intra- and intervalley excitons in semiconductors, the latter of which had remained a challenge. Through the usage of an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between the intra- and intervalley dark excitons in monolayer (1L) W⁢ Se 2 to the domination of the exchange part in the exchange-correlation energies of these states. Furthermore, our calculated transition contribution maps establish the momentum resolved weights of the electron-hole excitations in both bright and dark excitons thereby providing a comprehensive understanding of excitonic properties of 1L W⁢ Se 2 . We find that the states consist of hybridized excitations around the corresponding valleys which leads to brightening of the dark excitons, i.e., significantly decreasing their lifetime which is reflected in the PL spectrum. Using many-body perturbation theory, we calculate the phonon contribution to the energy band gap and the linewidths of the excited electrons, holes, and (bright) exciton to find that as the temperature increases the band gap significantly decreases, while the linewidths increase. Our work paves for describing the ultrafast charge dynamics of transition metal dichalcogenide within an ab initio framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Preferential hole defect formation in monolayer W Se 2 by electron-beam irradiation

Monolayer transition-metal dichalcogenides (TMDCs) have been extensively studied due to their wide range of physical properties and applications. It has been demonstrated that the electron beam in a transmission electron microscope (TEM) or scanning TEM (STEM) generates chalcogen vacancies that agglomerate into dispersed linelike or holelike defects. Here we employ a STEM electron beam and demonstrate that, in WSe 2 , beam-induced chalcogen vacancies initially form certain dispersed multivacancy structures, as seen in TMDCs in prior work. However, with suitable control of the STEM focused electron beam, these multivacancies gradually evolve into a dense network of ten-, 12-, 14-, and 16-member ring round holes, whereas the same process leads predominantly to chalcogen-vacancy line defects in other trigonal-prismatic TMDCs. Density functional theory calculations find that the underlying atomic-scale processes lead preferentially to defect structures that lower the total energy so that we are able to track the formation of the observed multivacancy complexes, which then lead to the formation of dense large round holes in WSe 2 . The same processes in WS 2 , however, are energetically unfavorable, while linear multivacancy defects are preferred, as observed. The demonstrated control of the formation of unique high-density round holes in WSe 2 has potential for applications such as atomic and molecular sieving.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assimilation of Satellite-Derived Soil Moisture for Improved Forecasts of the Great Plains Low-Level Jet

In the context of forecasting societally impactful Great Plains low-level jets (GPLLJs), the potential added value of satellite soil moisture (SM) data assimilation (DA) is high. GPLLJs are both sensitive to regional soil moisture gradients and frequent drivers of severe weather, including mesoscale convective systems. An untested hypothesis is that SM DA is more effective in forecasts of weakly synoptically forced, or uncoupled GPLLJs, than in forecasts of cyclone-induced coupled GPLLJs. Using the NASA Unified Weather Research and Forecasting (NU-WRF) Model, 75 GPLLJs are simulated at 9-km resolution both with and without NASA Soil Moisture Active Passive SM DA. Differences in modeled SM, surface sensible (SH) and latent heat (LH) fluxes, 2-m temperature (T2), 2-m humidity (Q2), PBL height (PBLH), and 850-hPa wind speed (W850) are quantified for individual jets and jet-type event subsets over the south-central Great Plains, as well as separately for each GPLLJ sector (entrance, core, and exit). At the GPLLJ core, DA-related changes of up to 5.4 kg m–2 in SM can result in T2, Q2, LH, SH, PBLH, and W850 differences of 0.68°C, 0.71 g kg –2 , 59.9 W m –2 , 52.4 W m –2 , 240 m, and 4 m s –1 , respectively. W850 differences focus along the jet axis and tend to increase from south to north. Further, jet-type differences are most evident at the GPLLJ exit where DA increases and decreases W850 in uncoupled and coupled GPLLJs, respectively. Data assimilation marginally reduces negative wind speed bias for all jets, but the correction is greater for uncoupled GPLLJs, as hypothesized.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Lattice thermal transport in two-dimensional alloys and fractal heterostructures

Abstract Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of $${\mathrm {(Mo|W)Se_2}}$$ ( Mo | W ) Se 2 monolayer crystals including $${\mathrm {Mo}}_{1-x}{\mathrm {W}}_x{\mathrm {Se_2}}$$ Mo 1 - x W x Se 2 alloys with substitutional point defects, periodic $${\mathrm {MoSe_2}|\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures with characteristic length scales and scale-free fractal $${\mathrm {MoSe_2}}|{\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.

42 ENGINEERING↗
DOE OSTI2025

Probing hard/soft factorization via beam-spin asymmetry in exclusive pion electroproduction from the proton

Deep exclusive meson production (DEMP) reactions, such as $p(\vec{e}, e' π^+)n$, provide opportunities to study the three-dimensional structure of the nucleon through differential cross section and beam- and target-spin asymmetry measurements. This work aims to probe the onset of the hard/soft factorization regime through the exclusive $p(\vec{e}, e' π^+)n$ reaction, as measured in the KaonLT experiment at Jefferson Lab Hall C. A 10.6 GeV longitudinally polarized electron beam was incident on an unpolarized liquid hydrogen target, and the scattered electron and produced meson were detected in two magnetic focusing spectrometers, enabling precision cross section measurements. The cross section ratio $σ_{LT'}/σ_0$ was extracted from the beam-spin asymmetry $A_{LU}$. The t -dependence of $σ_{LT'}/σ_0$ was determined at fixed $Q^2$ and $x_B$ over a range of kinematics from 2 < $Q^2$ < 6 GeV$^2$ above the resonance region ($W$ > 2 GeV). Furthermore, these data are combined with recent results from CLAS/CLAS12 to determine the $Q^2$-dependence of at two $(x_B, t)$ settings. This was fairly flat, with $Q^2$ not having a measurable effect on the value of in the range explored. Results are compared to predictions from the generalized parton distribution (GPD) formalism, which relies explicitly on hard/soft factorization, and Regge formalism. The Regge models better predict $σ_{LT'}/σ_0$, which suggests that the factorization regime is not yet reached.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Phase controlled synthesis of transition metal carbide nanocrystals by ultrafast flash Joule heating

Nanoscale carbides enhance ultra-strong ceramics and show activity as high-performance catalysts. Traditional lengthy carburization methods for carbide syntheses usually result in coked surface, large particle size, and uncontrolled phase. Here, a flash Joule heating process is developed for ultrafast synthesis of carbide nanocrystals within 1 s. Various interstitial transition metal carbides (TiC, ZrC, HfC, VC, NbC, TaC, Cr 2 C 3 , MoC, and W 2 C) and covalent carbides (B 4 C and SiC) are produced using low-cost precursors. By controlling pulse voltages, phase-pure molybdenum carbides including β-Mo 2 C and metastable α-MoC 1-x and η-MoC 1-x are selectively synthesized, demonstrating the excellent phase engineering ability of the flash Joule heating by broadly tunable energy input that can exceed 3000 K coupled with kinetically controlled ultrafast cooling (>10 4 K s –1 ). Theoretical calculation reveals carbon vacancies as the driving factor for topotactic transition of carbide phases. The phase-dependent hydrogen evolution capability of molybdenum carbides is investigated with β-Mo 2 C showing the best performance.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Determining the leading-order contact term in neutrinoless double β decay

We present a method to determine the leading-order (LO) contact term contributing to the nn → ppe - e - amplitude through the exchange of light Majorana neutrinos. Our approach is based on the representation of the amplitude as the momentum integral of a known kernel (proportional to the neutrino propagator) times the generalized forward Compton scattering amplitude n ( p 1 ) n ( p 2 ) W + ( k ) → \( p\left({p}_1^{\prime}\right)p\left({p}_2^{\prime}\right){W}^{-}(k) \) , in analogy to the Cottingham formula for the electromagnetic contribution to hadron masses. We construct model-independent representations of the integrand in the low- and high-momentum regions, through chiral EFT and the operator product expansion, respectively. We then construct a model for the full amplitude by interpolating between these two regions, using appropriate nucleon factors for the weak currents and information on nucleon-nucleon ( NN ) scattering in the 1 S 0 channel away from threshold. By matching the amplitude obtained in this way to the LO chiral EFT amplitude we obtain the relevant LO contact term and discuss various sources of uncertainty. We validate the approach by computing the analog I = 2 NN contact term and by reproducing, within uncertainties, the charge-independence-breaking contribution to the 1 S 0 NN scattering lengths. While our analysis is performed in the \( \overline{\mathrm{MS}} \) scheme, we express our final result in terms of the scheme-independent renormalized amplitude \( {\mathcal{A}}_{\nu}\left(\left|\mathbf{p}\right|,\left|\mathbf{p}^{\prime}\right|\right) \) at a set of kinematic points near threshold. We illustrate for two cutoff schemes how, using our synthetic data for \( {\mathcal{A}}_{\nu } \) , one can determine the contact-term contribution in any regularization scheme, in particular the ones employed in nuclear-structure calculations for isotopes of experimental interest.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Hybrid and Inorganic Vacancy-Ordered Double Perovskites A 2 WCl 6

We report hybrid and all-inorganic, vacancy-ordered double perovskites of d 2 W 4+ with the formula A 2 WCl 6 (A = CH 3 NH 3 + , Rb + , and Cs + ). These compounds, which are reddish in color, can be distinguished from structurally similar compounds obtained by hydrothermal methods on the basis of structure, spectroscopic, and magnetic properties. The latter are green and incorporate oxygen, with the actual formula Cs 2 WO x Cl 6–x and distinct optical absorption and emission behavior. Furthermore, the local-moment magnetism of the pure-red d 2 compounds reported here does not correspond to the appropriate Kotani model, suggesting as-yet undiscovered physics in these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Aerosol Direct Radiative Effects at the ARM SGP and TWP Sites: Clear Skies

The clear-sky aerosol direct radiative effect (DRE) was estimated at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) and Tropical Western Pacific (TWP) sites. The NASA Langley Fu-Liou radiation model was used with observed inputs including aerosol vertical extinction profile from the Raman lidar; spectral aerosol optical depth (AOD), single-scattering albedo and asymmetry factor from Aerosol Robotic Network; temperature and water vapor profiles from radiosondes; and surface shortwave (SW) spectral albedo from radiometers. A radiative closure experiment was conducted for clear-sky conditions. The mean differences of modeled and observed surface downwelling SW total fluxes were 1 W m-2 at SGP and 2 W m -2 at TWP, which are within observational uncertainty. At SGP, the estimated annual mean clear-sky aerosol DRE is -3.00 W m -2 at the top of atmosphere (TOA) and -6.85 W m -2 at the surface. The strongest aerosol DRE of -4.81 (-10.77) W m -2 at the TOA (surface) are in the summer when AODs are largest. The weakest aerosol DRE of -.28 (-2.77) W m -2 at the TOA (surface) are in November–January when AODs and single-scattering albedos are lowest. At TWP, the annual mean clear-sky DRE is -2.82 W m-2 at the TOA and -10.34 W m -2 at the surface. The strongest aerosol DRE of -5.95 (-22.20) W m -2 at the TOA (surface) are in November (October) due to the biomass burning season’s peak. The weakest aerosol DRE of -0.96 (-4.16) W m -2 at the TOA (surface) are in March (April) when AODs are smallest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Gold-like activity copper-like selectivity of heteroatomic transition metal carbides for electrocatalytic carbon dioxide reduction reaction

An overarching challenge of the electrochemical carbon dioxide reduction reaction (eCO 2 RR) is finding an earth-abundant, highly active catalyst that selectively produces hydrocarbons at relatively low overpotentials. Here, we report the eCO 2 RR performance of two-dimensional transition metal carbide class of materials. Our results indicate a maximum methane (CH 4 ) current density of -421.63 mA/cm 2 and a CH 4 faradic efficiency of 82.7% ± 2% for di-tungsten carbide (W 2 C) nanoflakes in a hybrid electrolyte of 3 M potassium hydroxide and 2 M choline-chloride. Powered by a triple junction photovoltaic cell, we demonstrate a flow electrolyzer that uses humidified CO 2 to produce CH 4 in a 700-h process under one sun illumination with a CO 2 RR energy efficiency of about 62.3% and a solar-to-fuel efficiency of 20.7%. Density functional theory calculations reveal that dissociation of water, chemisorption of CO 2 and cleavage of the C-O bond—the most energy consuming elementary steps in other catalysts such as copper—become nearly spontaneous at the W2C surface. This results in instantaneous formation of adsorbed CO—an important reaction intermediate—and an unlimited source of protons near the tungsten surface sites that are the main reasons for the observed superior activity, selectivity, and small potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An Investigation of the Ice Cloud Detection Sensitivity of Cloud Radars Using the Raman Lidar at the ARM SGP Site

The ice cloud detection sensitivity of the millimeter cloud radar (MMCR) and the Ka-band Zenith radar (KAZR) is investigated using a collocated Raman lidar (RL) at the Atmospheric Radiation Measurement Program Southern Great Plains site. Only profiles that are transparent to the RL with ice clouds only are considered in this study. The MMCR underestimates the RL ice cloud optical depth (COD) by 20%. The MMCR detects no ice clouds in 37% of the profiles. These profiles where ice cloud goes undetected by the MMCR typically contain very optically thin clouds, with a mean RL ice COD of 0.03. Higher ice cloud detection sensitivity is found for the KAZR, which underestimates the RL ice COD by 15%. The decrease in the ice COD bias for the KAZR compared to the MMCR is largely due to a decrease in the ice COD bias for the situation where the transparent profiles with ice clouds are detected by both the RL and cloud radar. The climatic net ice cloud radiative effects (CREs) from the RL at the top of the atmosphere (TOA) and the surface are 3.2 W m−2 and −0.6 W m−2, respectively. The ice CREs at the TOA and surface are underestimated for the MMCR by 0.7 W m−2 and 0.16 W m−2 (21% and 29%) and underestimated for the KAZR by 0.6 W m−2 and 0.14 W m−2 (17% and 24%). The ice clouds undetected by the cloud radars led to underestimating the climatic net cloud heating rates below 150 hPa by about 0–0.04 K day−1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Sustainable ammonia synthesis from nitrogen wet with sea water by single-step plasma catalysis

Ammonia synthesis at ambient conditions employing intermittent distributed green sources of energy and feedstocks is globally sought to replace the centralized Haber-Bosch (H-B) process operating at high temperature and pressure. We report herein for the first time an effective and sustainable ammonia synthesis pathway from N 2 wet with seawater vapor over spherical SiO 2 and M/SiO 2 (M: Ag, Cu, and Co) catalysts driven by non-thermal plasma (NTP). Experimental results indicate that the presence of a catalyst is required for ammonia production from seawater vapor and N 2 . The Co/SiO 2 catalyst delivered the highest ammonia synthesis rate (r NH 3 ) of 3.7 mmol g cat -1 h -1 and energy yield of 3.2 g NH 3 ∙kW -1 ∙h -1 at a relatively low input power of 2 W. The extraction of H atoms from H 2 O molecules plays an important role in the ammonia synthesis from seawater vapor. Finally, this work unfolds a novel platform for the subsequent optimization of sustainable ammonia production from endless resources such as seawater and N 2 through catalytic non-thermal plasma potentially powered by renewable sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Twisted bilayer graphene. I. Matrix elements, approximations, perturbation theory, and a k · p two-band model

We investigate the twisted bilayer graphene (TBG) model of Bistritzer and MacDonald (BM) [Bistritzer and MacDonald, Proc. Natl. Acad. Sci. 108, 12233 (2011)] to obtain an analytic understanding of its energetics and wave functions needed for many-body calculations. We provide an approximation scheme for the wave functions of the BM model, which first elucidates why the BM K M -point centered original calculation containing only four plane waves provides a good analytical value for the first magic angle (θ M ≈ 1°). The approximation scheme also elucidates why most of the many-body matrix elements in the Coulomb Hamiltonian projected to the active bands can be neglected. By applying our approximation scheme at the first magic angle to a Γ M -point centered model of six plane waves, we analytically understand the reason for the small Γ M -point gap between the active and passive bands in the isotropic limit w 0 = w 1 . Furthermore, we analytically calculate the group velocities of the passive bands in the isotropic limit, and show that they are almost doubly degenerate, even away from the Γ M point, where no symmetry forces them to be. Furthermore, moving away from the Γ M and K M points, we provide an explicit analytical perturbative understanding as to why the TBG bands are flat at the first magic angle, despite the first magic angle is defined by only requiring a vanishing K M -point Dirac velocity. We derive analytically a connected “magic manifold” w 1 = $2\sqrt{1 + w^{2}_{0}}$ $-\sqrt{2 + 3w^2_0}$, on which the bands remain extremely flat as w 0 is tuned between the isotropic (w 0 = w 1 ) and chiral (w 0 = 0) limits. We analytically show why going away from the isotropic limit by making w 0 less (but not larger) than w 1 increases the Γ M -point gap between the active and the passive bands. Finally, by perturbation theory, we provide an analytic Γ M point k ∙ p two-band model that reproduces the TBG band structure and eigenstates within a certain w 0 , w 1 parameter range. Further refinement of this model are discussed, which suggest a possible faithful representation of the TBG bands by a two-band Γ M point k ∙ p model in the full w 0 , w 1 parameter range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Enhancement of Two Heterogeneous Reactions in the Production of the Medical Isotope 188 W

We report the efficiency of heterogeneous reactions is influenced by kinetic conditions with an emphasis on reactants in different phases to have effective interactions. Optimal interactions of reactants rely on the rational design of the equipment and engineering parameters for the reaction process, especially for the process on a large scale. 188 W production at the Oak Ridge National Laboratory is such an example. In processing the irradiated 186 W metal target for the 188 W product, two of the heterogeneous reactions are essential ones: (1) the gas–solid reaction of O 2 + W to form WO 3 and (2) the gas–liquid reaction of OsO 4 being absorbed by the NaOH sorbent. Better understanding of the two reactions has led to revisions to the design of the quartz reaction vessel (gas–solid reaction) and the scrubbing system (gas–liquid reaction). The optimized quartz vessel resulted in less heating hours, whereas a more efficient OsO 4 scrubbing system ensured that all volatile OsO 4 was qualitatively captured.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗