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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Emergence of the spin polarized domains in the kagome lattice Heisenberg antiferromagnet Zn-barlowite (Zn 0.95 Cu 0.05 )Cu 3 (OD) 6 FBr

Kagome lattice Heisenberg antiferromagnets are known to be highly sensitive to perturbations caused by the structural disorder. NMR is a local probe ideally suited for investigating such disorder-induced effects, but in practice, large distributions in the conventional one-dimensional NMR data make it difficult to distinguish the intrinsic behavior expected for pristine kagome quantum spin liquids from disorder-induced effects. Here we report the development of a two-dimensional NMR data acquisition scheme applied to Zn-barlowite (Zn 0.95 Cu 0.05 )Cu 3 (OD) 6 FBr kagome lattice, and successfully correlate the distribution of the low energy spin excitations with that of the local spin susceptibility. We present evidence for the gradual growth of domains with a local spin polarization induced by 5% Cu 2+ defect spins occupying the interlayer non-magnetic Zn 2+ sites. These spin-polarized domains account for ~60% of the sample volume at 2 K, where gapless excitations induced by interlayer defects dominate the low-energy sector of spin excitations within the kagome planes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural and thermal properties of Na 2 Mn(SO 4 ) 2 ·4H 2 O and Na 2 Ni(SO 4 ) 2 ·10H 2 O

The title compounds were prepared via a wet chemistry route and their crystal structures were determined from single crystal X-ray diffraction data. Na 2 Mn(SO 4 ) 2 ·4H 2 O crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 5.5415(2), b = 8.3447(3), c = 11.2281(3) Å, β = 100.172(1)°, V = 511.05(3) Å 3 and Z = 2. Na 2 Ni(SO 4 ) 2 ·10H 2 O also crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 12.5050(8), b = 6.4812(4), c = 10.0210(6) Å, β = 106.138(2)°, V = 780.17(8) Å3 and Z = 2. Na 2 Mn(SO 4 ) 2 ·4H 2 O is a new member of the blödite family of compounds, whereas Na 2 Ni(SO 4 ) 2 ·10H 2 O is isostructural with Na 2 Mg(SO 4 ) 2 ·10H 2 O. The structure of Na 2 Mn(SO 4 ) 2 ·4H 2 O is built up of [Mn(SO 4 ) 2 (H 2 O) 4 ] 2– building blocks connected through moderate O–H…O hydrogen bonds with the sodium atoms occupying the large tunnels along the a axis and the manganese atom lying on an inversion center, whereas the structure of Na 2 Ni(SO 4 ) 2 ·10H 2 O is built up of [Ni(H 2 O) 6 ] 2+ and [Na 2 (SO 4 ) 2 (H 2 O) 4 ] 2– layers. These layers which are parallel to the (100) plane are interconnected through moderate O–H…O hydrogen bonds. Here, the thermal gravimetric- and the powder X-ray diffraction-analyzes showed that only the nickel phase was almost pure. At a temperature above 300 °C, all the water molecules evaporated and a structural phase transition from P2 1 /c-Na 2 Ni(SO 4 ) 2 ·10H 2 O to C2/c-Na 2 Ni(SO 4 ) 2 was observed. C2/c-Na 2 Ni(SO 4 ) 2 is thermally more stable than Na 2 Fe(SO 4 ) 2 and therefore it would be suitable as the positive electrode for sodium ion batteries if a stable electrolyte at high voltage is developed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Method of optical coherence tomography with parallel depth-resolved signal reception and fibre-optic phase modulators

The method of optical coherence tomography with the scheme of parallel reception of the interference signal (P-OCT) is developed on the basis of spatial paralleling of the reference wave by means of a phase diffraction grating producing the appropriate time delay in the Mach–Zehnder interferometer. The absence of mechanical variation of the optical path difference in the interferometer essentially reduces the time required for 2D imaging of the object internal structure, as compared to the classical OCT that uses the time-domain method of the image construction, the sensitivity and the dynamic range being comparable in both approaches. For the resulting field of the interfering object and reference waves an analytical expression is derived that allows the calculation of the autocorrelation function in the plane of photodetectors. For the first time a method of linear phase modulation by 2π is proposed for P-OCT systems, which allows the use of compact high-frequency (a few hundred kHz) piezoelectric cell-based modulators. For the demonstration of the P-OCT method an experimental setup was created, using which the images of the inner structure of biological objects at the depth up to 1 mm with the axial spatial resolution of 12 μm were obtained. (optical coherence tomography)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Photometry on Structured Backgrounds: Local Pixel-wise Infilling by Regression

Photometric pipelines struggle to estimate both the flux and flux uncertainty for stars in the presence of structured backgrounds such as filaments or clouds. However, it is exactly stars in these complex regions that are critical to understanding star formation and the structure of the interstellar medium. We develop a method, similar to Gaussian process regression, which we term local pixel-wise infilling (LPI). Using a local covariance estimate, we predict the background behind each star and the uncertainty of that prediction in order to improve estimates of flux and flux uncertainty. We show the validity of our model on synthetic data and real dust fields. We further demonstrate that the method is stable even in the crowded field limit. While we focus on optical-IR photometry, this method is not restricted to those wavelengths. We apply this technique to the 34 billion detections in the second data release of the Dark Energy Camera Plane Survey. In addition to removing many >3σ outliers and improving uncertainty estimates by a factor of ~2–3 on nebulous fields, we also show that our method is well behaved on uncrowded fields. The entirely post-processing nature of our implementation of LPI photometry allows it to easily improve the flux and flux uncertainty estimates of past as well as future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine above the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Magneto-electronic and Thermodynamic Properties of Quaternary NiFeMnZ (Z = In, Sn) New Spin Gapless Semiconductors

This paper deals with investigation of magneto-electronic and thermodynamic properties of new spin gapless semiconductor quaternary NiFeMnZ (Z = In, Sn) Heusler alloys. In addition, electronic properties such as band structure and density of states were studied in detail. The obtained results are based on first-principles calculations, using the full potential linearized augmented plane wave (FP-LAPW) method within well-known generalized gradient approximation (GGA) coupling with spin-orbit calculation (SOC) in framework of the density functional theory (DFT) implemented in the WIEN2k package. As results, the alloys were found to be new spin gapless semiconductors (SGSs), and both compounds in LiMgPdSn-type crystal structure are stable. The magnetic moment of NiFeMnIn and NiFeMnSn was 4.39 and 4.99 μ{sub B} per formula unit, respectively. This result is in agreement with the Slater-Pauling rule (M{sub tot} = 24 −Z{sub tot}). Furthermore, the thermodynamic properties were also predicted. All these multifunctionalities lead to crucial interest for developing future spintronics device generations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Dynamics and bifurcations of laminar annular swirling and non-swirling jets

This paper presents bifurcation analyses characterising the nonlinear dynamics of fully developed laminar annular jets with respect to the centrebody diameter ${ {d}}$ , Reynolds number ${ {Re}}$ , and swirl ratio ${ {S}}$ . Similar flows appear in numerous applications and feature a vibrant range of topological and dynamical characteristics associated with phenomena including shear layer separation and vortex breakdown. Our results begin by describing the non-monotonic evolution of the axisymmetric jet's steady topology under varying ${ {S}}$ . In accord with earlier reports, the jet progresses through a sequence of wake, breakdown and wall jet regimes in a qualitatively similar manner across a wide span of ${ {d}}$ and ${ {Re}}$ values. In the wake regime, the non-swirling jet bifurcates to a plane-symmetric, but not axisymmetric, steady flow pattern beyond a ${ {d}}$ -dependent critical ${ {Re}}$ value. With further increase in ${ {Re}}$ , the steady non-swirling jet destabilises subsequently via multiple distinct Hopf bifurcations. Introducing ${ {S}}>0$ to the jet also induces unsteadiness by twisting the singly azimuthally periodic ( $|m|=1$ ) asymmetric wake structure and causing it to precess periodically in time about the central axis. Intermediate swirl stabilises this unsteady dynamics and restores the jet's axisymmetry. This stabilising effect is then reversed in the breakdown regime at higher ${ {S}}$ , where a variety of different $|m|=1$ and $|m|=2$ instabilities bifurcate from the steady flow as ${ {S}}$ is increased. Several instances of hysteresis and subcritical behaviour are reported and discussed, including one that manifests precessing vortex core oscillations.

Douglas, Christopher M. (ORCID:0000000259683315)↗
DOE OSTI2026

Promotion of CaCO 3 Nucleation by Carboxyl- and Amine-Terminated Peptoid Nanotubes

The use of surfaces to promote heterogeneous nucleation of CaCO 3 has been extensively studied to better understand natural processes of biomineralization, to develop bioinspired approaches for synthesizing composite materials with diverse functionalities, and as a route toward accelerating CO 2 mineralization. Peptoids have emerged as a material of particular interest, because they offer tunable side chain chemistry while maintaining a constant long-range self-assembled architecture. Here, in this work, we investigate the ability of films of self-assembled -NH 2 and −COOH terminated peptoid nanotubes to promote the nucleation of CaCO 3 . Using a combination of atomic force, scanning electron, and optical microscopy, we find that interwoven films of nanotubes formed from peptoids with -NH 2 side chains promote the preferential formation of vaterite with the (001) plane parallel to the film and exhibit a lower interfacial energy than that reported for inorganic surfaces. In contrast, the film of −COOH-functionalized peptoid nanotubes is a much stronger promoter, giving a particle density 5 orders of magnitude larger than for the -NH 2 terminated peptoid nanotubes and enabling complete coverage of individual peptoid tubes with CaCO 3 nanoparticles that results in a composite material with a 50-fold increase in Young’s modulus. Thus, interwoven films of peptoid nanotubes provide a useful platform for investigating the impact of specific chemical groups on nucleation and offer potential application to accelerated mineralization of CO 2 for removal from the environment or modulation of mineralogy and properties of carbonate-based building materials.

carbon nanotubes↗
DOE OSTI2016

Principal shapes and squeezed limits in the effective field theory of large scale structure

We apply an orthogonalization procedure on the effective field theory of large scale structure (EFT of LSS) shapes, relevant for the angle-averaged bispectrum and non-Gaussian covariance of the matter power spectrum at one loop. Assuming natural-sized EFT parameters, this identifies a linear combination of EFT shapes—referred to as the principal shape—that gives the dominant contribution for the whole kinematic plane, with subdominant combinations suppressed by a few orders of magnitude. For the covariance, our orthogonal transformation is in excellent agreement with a principal component analysis applied to available data. Additionally we find that, for both observables, the coefficients of the principal shapes are well approximated by the EFT coefficients appearing in the squeezed limit, and are thus measurable from power spectrum response functions. Employing data from N-body simulations for the growth-only response, we measure the single EFT coefficient describing the angle-averaged bispectrum with Ο (10%) precision. These methods of shape orthogonalization and measurement of coefficients from response functions are valuable tools for developing the EFT of LSS framework, and can be applied to more general observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Suppression of Midinfrared Plasma Resonance Due to Quantum Confinement in δ-Doped Silicon

The classical Drude model provides an accurate description of the plasma resonance of three-dimensional materials, but only partially explains two-dimensional systems where quantum mechanical effects dominate such as P:δ layers—atomically thin sheets of phosphorus dopants in silicon that induce electronic properties beyond traditional doping. Previously it was shown that P:δ layers produce a distinct Drude tail feature in ellipsometry measurements. However, the ellipsometric spectra could not be properly fit by modeling the δ layer as a discrete layer of classical Drude metal. In particular, even for large broadening corresponding to extremely short relaxation times, a plasma resonance feature was anticipated but not evident in the experimental data. In this work, we develop a physically accurate description of this system, which reveals a general approach to designing thin films with intentionally suppressed plasma resonances. Our model takes into account the strong charge-density confinement and resulting quantum mechanical description of a P:δ layer. Here, we show that the absence of a plasma resonance feature results from a combination of two factors: (i) the sharply varying charge-density profile due to strong confinement in the direction of growth; and (ii) the effective mass and relaxation time anisotropy due to valley degeneracy. The plasma resonance reappears when the atoms composing the δ layer are allowed to diffuse out from the plane of the layer, destroying its well-confined two-dimensional character that is critical to its distinctive electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Two sides of a fault: Grain-scale analysis of pore pressure control on fault slip

Pore fluid pressure in a fault zone can be altered by natural processes (e.g., mineral dehydration and thermal pressurization) and industrial operations involving subsurface fluid injection and extraction for the development of energy and water resources. However, the effect of pore pressure change on the stability and slip motion of a preexisting geologic fault remains poorly understood; yet, it is critical for the assessment of seismic hazard. In this study, we develop a micromechanical model to investigate the effect of pore pressure on fault slip behavior. The model couples fluid flow on the network of pores with mechanical deformation of the skeleton of solid grains. Pore fluid exerts pressure force onto the grains, the motion of which is solved using the discrete element method. We conceptualize the fault zone as a gouge layer sandwiched between two blocks. We study fault stability in the presence of a pressure discontinuity across the gouge layer and compare it with the case of continuous (homogeneous) pore pressure.We focus on the onset of shear failure in the gouge layer and reproduce conditions where the failure plane is parallel to the fault. We show that when the pressure is discontinuous across the fault, the onset of slip occurs on the side with the higher pore pressure, and that this onset is controlled by the maximum pressure on both sides of the fault. In conclusion, the results shed new light on the use of the effective stress principle and the Coulomb failure criterion in evaluating the stability of a complex fault zone.

58 GEOSCIENCES↗
DOE OSTI2024

Field-free deterministic switching of all–van der Waals spin-orbit torque system above room temperature

Two-dimensional van der Waals (vdW) magnetic materials hold promise for the development of high-density, energy-efficient spintronic devices for memory and computation. Recent breakthroughs in material discoveries and spin-orbit torque control of vdW ferromagnets have opened a path for integration of vdW magnets in commercial spintronic devices. However, a solution for field-free electric control of perpendicular magnetic anisotropy (PMA) vdW magnets at room temperatures, essential for building compact and thermally stable spintronic devices, is still missing. Here, we report a solution for the field-free, deterministic, and nonvolatile switching of a PMA vdW ferromagnet, Fe 3 GaTe 2 , above room temperature (up to 320 K). We use the unconventional out-of-plane anti-damping torque from an adjacent WTe 2 layer to enable such switching with a low current density of 2.23 × 10 6 A cm –2 . This study exemplifies the efficacy of low-symmetry vdW materials for spin-orbit torque control of vdW ferromagnets and provides an all-vdW solution for the next generation of scalable and energy-efficient spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First principles cable braid electromagnetic penetration model

The model for penetration of a wire braid is rigorously formulated. Integral formulas are developed from energy principles for both self and transfer immittances in terms of potentials for the fields. The detailed boundary value problem for the wire braid is also set up in a very efficient manner; the braid wires act as sources for the potentials in the form of a sequence of line multi-poles with unknown coefficients that are determined by means of conditions arising from the wire surface boundary conditions. Approximations are introduced to relate the local properties of the braid wires to a simplified infinite periodic planar geometry. Furthermore, this is used to treat nonuniform coaxial geometries including eccentric interior coaxial arrangements and an exterior ground plane.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Calculating the grain boundary inclination of voxelated grain structures using a smoothing algorithm

We have developed a flexible method for calculating the grain boundary (GB) inclinations of voxelated grain structure data using smoothing algorithms. We compared the performance of four algorithms: the linear interpolation, Allen–Cahn, level-set, and vertex algorithms. We assessed their accuracy using 2D and 3D cases with known inclinations. The vertex algorithm provided the best balance between accuracy and efficiency for 2D structures while the linear interpolation algorithm provided the best balance for 3D structures. We compared the GB inclinations calculated using our smoothing method on a 3D high energy X-ray diffraction microscopy (HEDM) dataset to those determined by meshing the GBs. The two approaches determined similar GB plane distributions, though they varied significantly at triple junctions. In conclusion, the smoothing method was demonstrated for two sources of 3D voxelated grain structures: HEDM data and results from Monte Carlo Potts grain growth simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

The excited-state relaxation of retinal protonated Schiff bases (PSBs) is an important test case for biological applications of time-dependent (TD) density-functional theory (DFT). While well-known shortcomings of approximate TD-DFT might seem discouraging for application to PSB relaxation, progress continues to be made in the development of new functionals and of criteria allowing problematic excitations to be identified within the framework of TD-DFT itself. Furthermore, experimental and theoretical ab initio advances have recently lead to a revised understanding of retinal PSB photochemistry, calling for a reappraisal of the performance of TD-DFT in describing this prototypical photoactive system. Here, we re-investigate the performance of functionals in (TD-)DFT calculations in light of these new benchmark results, which we extend to larger PSB models. We focus on the ability of the functionals to describe primarily the early skeletal relaxation of the chromophore and investigate how far along the out-of-plane pathways these functionals are able to describe the subsequent rotation around formal single and double bonds. Conventional global hybrid and range-separated hybrid functionals are investigated as the presence of Hartree-Fock exchange reduces problems with charge-transfer excitations as determined by the Peach-Benfield-Helgaker-Tozer Λ criterion and by comparison with multi-reference perturbation theory results. While we confirm that most functionals cannot render the complex photobehavior of the retinal PSB, do we also observe that LC-BLYP gives the best description of the initial part of the photoreaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A method to determine the electric field of liquid argon time projection chambers using a UV laser system and its application in MicroBooNE

Liquid argon time projection chambers (LArTPCs) are now a standard detector technology for making accelerator neutrino measurements, due to their high material density, precise tracking, and calorimetric capabilities. An electric field (E-field) is required in such detectors to 2020 JINST 15 P07010 drift ionization electrons to the anode where they are collected. The E-field of a TPC is often approximated to be uniform between the anode and the cathode planes. However, significant distortions can appear from effects such as mechanical deformations, electrode failures, or the accumulation of space charge generated by cosmic rays. The latter effect is particularly relevant for detectors placed near the Earth’s surface and with large drift distances and long drift time. To determine the E-field in situ, an ultraviolet (UV) laser system is installed in the MicroBooNE experiment at Fermi National Accelerator Laboratory. The purpose of this system is to provide precise measurements of the E-field, and to make it possible to correct for 3D spatial distortions due to E-field non-uniformities. Here we describe the methodology developed for deriving spatial distortions, the drift velocity and the E-field from UV-laser measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Near-ambient pressure XPS of high-temperature surface chemistry in Sr2Co2O5 thin films

Transition metal perovskite oxides are promising electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells, but a lack of fundamental understanding of oxide surfaces impedes the rational design of novel catalysts with improved device efficiencies. In particular, understanding the surface chemistry of oxides is essential for controlling both catalytic activity and long-term stability. Thus, elucidating the physical nature of species on perovskite surfaces and their catalytic enhancement would generate new insights in developing oxide electrocatalysts. In this article, we perform near-ambient pressure XPS of model brownmillerite Sr 2 Co 2 O 5 (SCO) epitaxial thin films with different crystallographic orientations. Detailed analysis of the Co 2p spectra suggests that the films lose oxygen as a function of temperature. Moreover, deconvolution of the O 1s spectra shows distinct behavior for (114)-oriented SCO films compared to (001)-oriented SCO films, where an additional bulk oxygen species is observed. These findings indicate a change to a perovskite-like oxygen chemistry that occurs more easily in (114) SCO than (001) SCO, likely due to the orientation of oxygen vacancy channels out-of-plane with respect to the film surface. This difference in surface chemistry is responsible for the anisotropy of the oxygen surface exchange coefficient of SCO and may contribute to the enhanced ORR kinetics of La 0.8 Sr 0.2 CoO 3-δ thin films by SCO surface particles observed previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗