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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An experimental investigation on the characteristics of heat pipes with annular type composite wick structure

Here, an experimental investigation has been conducted on the hydraulic characteristics of annular type wick structures for heat pipes. An experimental facility which can measure porosity, permeability, and effective pore radius of the wick structures in a vacuum condition is established. Nine different types of multi-layered (6 layers in total) composite screen meshes are characterized. Based on the measurement results, a wick structure composed of one layer of 100×100 mesh, three layers of 400×400 mesh, and two layers of 60×60 mesh is determined to have the highest permeability to effective pore radius ratio $(K/r_{eff})$ and was selected as a targeted sample. The wick-to-wall gap effect on the hydraulic characteristics of annular type wick structure is also investigated by measuring the permeability and effective pore radius of the sample wick structure with varying gap widths. The result shows that the permeability increases as the gap increases from 0 mm to 1.2 mm. After a peak at 1.2 mm, the permeability decreases as the gap increases and converges to the value of the case measured without a wall structure. The effective pore radius becomes smaller as the gap increases, making a peak at a gap distance of 1.2 mm. This result implies that there is an optimal point in gap distance which is determined to be 1.2 mm for the selected composite mesh structure. A capillary limitation correlation with a multiplying factor which explains the enhanced performance of the wick due to the gap is suggested. An annular wick type heat pipe is constructed and tested. The capillary limitation of the heat pipe showed good agreement with the suggested correlation.

42 ENGINEERING↗
DOE OSTI2023

Interface atomic structures in a cadmium arsenide/III–V semiconductor heterostructure

The interface atomic structure between an epitaxial thin film of the prototype topological semimetal cadmium arsenide (Cd 3 As 2 ) and a III–V semiconductor layer is investigated using high-angle annular dark-field imaging in an aberration-corrected scanning transmission electron microscope. We find that the interface unit cell adopts a defined stoichiometry that is CdSb-like, which is achieved through the insertion of periodically arranged Cd vacancies in the terminating Cd-plane of Cd 3 As 2 . This interface stoichiometry is consistent with the Sb-termination of the III–V layer and the fact that CdSb is the thermodynamically stable phase in the Cd–Sb binary system. We find at least two distinct alignments of the film with respect to the buffer layer, which are characterized by a $\frac{1}{4}$ <100> Cd 3 As 2 shift parallel to the interface. We show that steps of half unit cell height in the III–V layer can produce these distinct interface structures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Advances in Rare-Earth Tritelluride Quantum Materials: Structure, Properties, and Synthesis

A distinct class of 2D layered quantum materials with the chemical formula of RTe 3 (R = lanthanide) has gained significant attention owing to the occurrence of collective quantum states, superconductivity, charge density waves (CDW), spin density waves, and other advanced quantum properties. To study the Fermi surface nesting driven CDW formation, the layered RTe 3 family stages an excellent low dimensional genre system. In addition to the primary energy gap feature observed at higher energy, optical spectroscopy study on some RTe 3 evidence a second CDW energy gap structure indicating the occurrence of multiple CDW ordering even with light and intermediate RTe 3 compounds. Here, a comprehensive review of the fundamentals of RTe 3 layered tritelluride materials is presented with a special focus on the recent advances made in electronic structure, CDW transition, superconductivity, magnetic properties of these unique quantum materials. A detailed description of successful synthesis routes including the flux method, self-flux method, and CVT along with potential applications is summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revealing the electronic structure of van der Waals antiferromagnetic NiPS 3 through synchrotron-based 𝜇-ARPES and alkali metal dosing

Antiferromagnetic NiPS 3 has recently emerged as a quantum material of considerable interest, thanks to the discovery of multiple new couplings involving electrons, spins, orbitals, phonons, and magnons. However, controversies and open questions persist concerning the fundamental origins of these couplings. A critical piece of information required to advance the understanding is the precise electronic band structure of NiPS 3 . Angle-resolved photoemission spectroscopy (ARPES), combined with alkali metal dosing (AMD), can enable us to directly observe the subtle electronic states that appear around the Fermi surface, offering valuable insights into the intriguing quantum properties and interplays of the examined material. Here, in this study, we present a comprehensive characterization and analysis of the band structure of van der Waals layered antiferromagnet NiPS 3 , leveraging state-of-the-art μ-ARPES measurements supported by density functional theory (DFT) calculations. Theoretical DFT results identify the orbital contributions to the observed bands, providing a precise understanding of the experimental ARPES data. Crucially, AMD enables the observation of conduction band and defect-related states above the valence band maximum in NiPS 3 . Furthermore, temperature dependent ARPES results across the Néel transition temperature of NiPS 3 reveal that the paramagnetic and antiferromagnetic phases have nearly identical band structures, underlining the highly localized character of Ni d states. These findings substantially deepen our understanding of the electronic properties of NiPS 3 and lay a vital foundation for exploring the intriguing quantum phenomena it exhibits.

Cao, Yifeng [Boston Univ., MA (United States); Law↗
DOE OSTI2023

Symmetry-driven persistent spin texture for the two-dimensional nonsymmorphic CdTe and ZnTe crystal structures

In this paper, two nonsymmorphic two-dimensional structures of CdTe and ZnTe are modeled, and using state-of-the-art density functional theory with the group theory of solids, their symmetry-enforced electronic properties are studied. The in-plane ferroelectricity coupled with strong spin-orbit coupling induces a unidirectional out-of-plane Rashba spin-orbit field that can host a momentum-independent uniform spin configuration known as persistent spin texture (PST) at the Brillouin zone center. PST in these structures is found to be robust against external perturbations such as strain, structural distortion, and independent of layer thickness. These unprecedented intrinsic spin transport properties hold utmost importance in spintronics, as the experimental stringent condition of equal Rashba and Dresselhaus constants [Phys. Rev. Lett. 90, 146801 (2003)] is eliminated. The calculated persistent spin helix wavelength of <~5 nm paves the way for developing next-generation nanosized nonballistic spin field-effect transistors compared with micrometer-sized GaAs/AlGaAs quantum wells. Further, these materials exhibit finite spin Hall conductivity at the band edges and hence can be used in ferromagnet-free spin Hall transistors. Although CdTe and ZnTe systems have been widely studied for photocatalysis and solar cell applications over the past few decades, their potential application in spintronic devices has not been explored. Mono/few layers of CdTe and ZnTe synthesized from (110) facets of bulk zinc-blende crystals [Nat. Commun. 3, 1057 (2012)] satisfy all symmetry operations of the nonsymmorphic space group and hence can be considered ideal materials to verify our theoretical results experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Conditional analysis of temperature and strain rate effects on dissipation structure in turbulent non-premixed jet flames

Here, this work presents results from simultaneous high-resolution temperature and velocity measurements in a series of turbulent non-premixed jet flames. The filtered Rayleigh scattering (FRS)-based temperature measurements demonstrate sufficient signal-to-noise (SNR) and spatial resolution to estimate the smallest scalar length scales and accurately determine dissipation rate fields. A comprehensive set of conditional statistics are used to characterize the small-scale structure, including the dependence of dissipation layer widths on Reynolds number, temperature, and dissipation magnitude. In general, the dissipation layer thickness decrease with increasing Reynolds number and increase with increasing temperature. However, dissipation layer widths show two distinct behaviors with respect to dissipation magnitude. For small dissipation values, increases in magnitude results in broadening of the dissipation layer, while for larger magnitude values of dissipation, the layer widths are thinned, highlighting the complexity of small-scale turbulent mixing. Additionally, measured ratios of the dissipation layer width to the Batchelor length scale are consistent across all Reynolds numbers and agree with previous studies in non-reacting flows. The unique aspect about the current set of measurements is the ability to examine the interaction of dissipation structure with turbulent flow parameters for the first time in turbulent non-premixed flames. Particularly, the strain rate/dissipation relationship is examined and compared to previous studies in non-reacting flows. It is found that the dissipation layers tend to align normal to the principal compressive strain axis and this tendency increases with increasing Reynolds number. For the lowest Reynolds number case, no dependence of the dissipation layer width nor dissipation rate magnitude on strain rate is found. However, for higher Reynolds numbers, a strong dependence of the dissipation layer width and dissipation rate magnitude on the principal compressive strain rate is observed. These results indicate the direct role of the compressive strain rate field on small-scale mixing structure in reacting flows.

42 ENGINEERING↗
DOE OSTI2023

Improving estimates of sub-daily gross primary production from solar-induced chlorophyll fluorescence by accounting for light distribution within canopy

Solar-induced chlorophyll fluorescence (SIF) has long been regarded as a proxy for photosynthesis and has shown superiority in estimating gross primary production (GPP) compared to traditional vegetation indices, especially in evergreen ecosystems. However, current SIF-based GPP estimations regard the canopy as a large leaf and seldom consider the impact of interactions among light, canopy structure, and leaf physiology. In this study, we proposed GPP estimation models with different descriptions of light–structure–physiology interactions (including the layered model, the two-leaf model, and the layered two-leaf model) and compared their performances with the big-leaf model using half-hourly (or hourly) observations at evergreen needleleaf forest sites. First, we found that the big-leaf model underestimated GPP, especially at noon. All models showed higher accuracy than that of the big-leaf model. Second, we investigated the diurnal dynamics of GPP estimations in each canopy layer and found that models with a two-leaf assumption captured the diurnal variations in GPP better than that with the layered assumption. Here we also deduced that the poor performance of the big-leaf model was related to its overestimation of the overall light stress on the redox state of PSII reaction centers (qL). Finally, we noticed that the qL at the canopy scale had lower sensitivity to light change than the single-leaf qL and that the light response of canopy-scale qL was influenced by the leaf area index during seasonal cycles. Overall, this study describes methods to accurately estimate sub-daily GPP from SIF in evergreen needleleaf forests and demonstrates that the interactions among light, canopy structure, and leaf physiology regulate the SIF-GPP relationship at the canopy scale. Further, it indicates the need to consider the description of light distribution within the canopy in next-generation terrestrial biosphere models, even if they incorporate SIF to constrain their parameterization. Thus, upscaling the established leaf-scale mechanistic SIF-GPP relationship or findings to canopy-scale applications still requires much work, especially when there are significant changes in environmental conditions and their within-canopy distributions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Ambient and High Pressure CuNiSb 2 : Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

The mineral Zlatogorite, CuNiSb 2 , was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb 2 -AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb 2 -AP crystallizes in the NiAs-derived structure ( P 3 m 1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb 6 and CuSb 6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure ( P 6 3 / mm c, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb 2 -AP. The magnetic measurement indicates that CuNiSb 2 -AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb 2 -AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb 2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb 2 -8 GPa) was prepared by pressing CuNiSb 2 -AP at 700 °C and 8 GPa. However, the structures of single crystal and CuNiSb 2 -8 GPa are best fit with a disordered metal structure in the P 3 m 1 space group, corroborated by transmission electron microscopy.

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

Freeze Tape Casting Electrode with Bilayered Architecture for High-Performance Lithium-Ion Batteries

A facile freeze tape casting (FTC) strategy is utilized to prepare bilayered 4 mAh cm –2 high-loading LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathodes. The bottom layer is a conventional nonaqueous electrode, which has a dense structure for high-energy purposes. Further, the top layer is prepared by the proposed FTC, exhibiting a porous feature for high-power requirement. With the assistance of FTC, the bilayered electrodes successfully deliver enhanced rate and cyclic performance due to the improved lithium-ion diffusion kinetics and pathways. Therefore, the proposed FTC strategy and its delivered electrodes are promising for energy- and power-density lithium-ion batteries, potentially enlightening the research and development of lithium-ion battery manufacturing.

25 ENERGY STORAGE↗
DOE OSTI2020

Insight the process of hydrazine gas adsorption on layered WS 2 : a first principle study

The process of hydrazine gas adsorption on layered WS 2 has been systematically studied from first principle calculations. Our results demonstrate that this adsorption process is exothermic, and hydrazine molecules are physically adsorbed. The layer-dependent adsorption energy and interlayer separation induced by van der Waals interaction exerted by hydrazine molecules lead to the difficulty in desorbing hydrazine molecules from layered WS 2 as the number of layers increases. The most interesting finding is the emergence of localized impurity states below the Fermi level upon the hydrazine adsorption, irrespective of the number of WS 2 layers, resulting in a significant effect on the band structures and subsequently changing its electrical conductivity. Furthermore, a layer-dependent small charge transfer occurs between hydrazine and layered WS 2 , leading to a charge redistribution and considerable polarization in the adsorbed systems. The existence of defects and the humidity, on the other hand, influences the sensitivity of layered WS 2 to the hydrazine adsorption. Here, obtained results show that a perfectly layered WS 2 might be a promising candidate as an efficient nanosensor to detect such toxic gas in dry environment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In vitro investigation of protein assembly by combined microscopy and infrared spectroscopy at the nanometer scale

The nanoscale structure and dynamics of proteins on surfaces has been extensively studied using various imaging techniques, such as transmission electron microscopy and atomic force microscopy (AFM) in liquid environments. These powerful imaging techniques, however, can potentially damage or perturb delicate biological material and do not provide chemical information, which prevents a fundamental understanding of the dynamic processes underlying their evolution under physiological conditions. Here, we use a platform developed in our laboratory that enables acquisition of infrared (IR) spectroscopy and AFM images of biological material in physiological liquids with nanometer resolution in a cell closed by atomically thin graphene membranes transparent to IR photons. In this work, we studied the self-assembly process of S-layer proteins at the graphene-aqueous solution interface. The graphene acts also as the membrane separating the solution containing the proteins and Ca 2+ ions from the AFM tip, thus eliminating sample damage and contamination effects. The formation of S-layer protein lattices and their structural evolution was monitored by AFM and by recording the amide I and II IR absorption bands, which reveal the noncovalent interaction between proteins and their response to the environment, including ionic strength and solvation. Our measurement platform opens unique opportunities to study biological material and soft materials in general.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A family of tubular pili from harmful algal bloom forming cyanobacterium Microcystis aeruginosa

Cyanobacteria are vital photosynthetic prokaryotes, but some form harmful algal blooms (cyanoHABs) that disrupt ecosystems and produce toxins. The mechanisms by which these blooms form have yet to be fully understood, particularly the role of extracellular components. Here, we present a 2.4 Å cryo-EM structure of a pilus, termed the cyanobacterial tubular (CT) pilus, found in the cyanoHAB-forming Microcystis aeruginosa. The pilin exhibits a unique protein fold, forming a tubular pilus structure with tight, double-layer anti-parallel β-sheet interactions. We show that CT pili are essential for buoyancy by facilitating the formation of micro-colonies, which increases drag force and prevents sinking. The CT pilus surface is heavily glycosylated with ten monosaccharide modifications per pilin. Furthermore, CT pili can enrich microcystin, potentially enhancing cellular resilience, and co-localize with iron-enriched extracellular matrix components. Thus, we propose that this pilus plays an important role in the proliferation of cyanoHABs. This just discovered pilus family appears to be widely distributed across several cyanobacterial orders. Our structural and functional characterization of CT pili provide insights into cyanobacterial cell morphology, physiology, and toxin interactions, and identify potential targets for disrupting bloom formation.

Cryoelectron microscopy↗
DOE OSTI2025

Unraveling the origin of air-stability in single-crystalline layered oxide positive electrode materials

Single-crystalline Ni-rich layered oxides present compelling advantages over conventional polycrystalline counterparts toward large-scale applications, including enhanced mechanical stability and higher energy density. Nevertheless, the deleterious effects of air exposure, which is inevitable in industrial processing, on their structure and electrochemical performance remain poorly understood. Herein, we reveal that air exposure is more detrimental to the electrochemical performance of single-crystalline layered oxide positive electrodes than polycrystalline counterparts. It is found that air-induced surface structural distortions are primarily responsible for the electrochemical performance decay of single-crystalline samples rather than the generally believed surface residual lithium. Leveraging multiscale diffraction and imaging techniques, we identify an undesirable structural transition to a metastable O1* phase, which introduces substantial lattice defects and localized strain concentrations within the layered structure. These adverse structural evolutions compromise structural integrity and promote crack initiation during electrochemical cycling, ultimately accelerating capacity fade. Our findings provide critical insights into the air-induced degradation mechanisms and emphasize the urgent need for developing effective stabilization strategies to facilitate the commercial implementation of single-crystalline Ni-rich positive electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural and vibrational behavior of 2 H -NbSe 2 at high pressures

In this work, the high-pressure structural and vibrational properties of a layered transition metal dichalcogenide 2 H -NbSe 2 were investigated using single-crystal x-ray diffraction and Raman spectroscopy, demonstrating its structural stability up to 35 GPa. The lattice compressibility changes character from being highly anisotropic at low pressures to largely isotropic at high pressures. Concomitantly, the interatomic bonds demonstrate highly anisotropic compression behavior with the Se-Se interlayer bonds compressing by >20%, while the intramolecular Se-Se distance shows a nonmonotonic pressure dependence with a maximum at-12 GPa. The nearest-neighbor central force lattice vibrational model yields pressure dependencies of the interatomic forces in qualitative agreement with bond length compression, providing insight into the vibrational properties of 2 H -NbSe 2 at high pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Temperature-Dependent Optical and Structural Properties of Chiral Two-Dimensional Hybrid Lead-Iodide Perovskites

Layered hybrid halide perovskites gain chirality via the incorporation of chiral organic cations in the spacer layer. These so-called chiral two-dimensional (2D) halide perovskites have attracted considerable interest recently for chiral optoelectronic, spintronic, and ferroelectric applications. However, the effect of temperature on these materials, especially how the structure changes with temperature and its impact on the chiral optoelectronic properties, remains an open question. Here, we study the effect of temperature change on chiral optoelectronic and structural properties through temperature-dependent circularly polarized photoluminescence (CPPL) microscopy and synchrotron powder X-ray diffraction as well as pair distribution function analysis to elucidate the intrinsic chiral optoelectronic and structural variations for R-, S-, and racemic-methylbenzylamine lead iodide. Here our results show that the temperature-induced band gap changes indicate a strong electron–phonon coupling compared to the thermal-induced lattice expansion in chiral 2D perovskites. From powder diffraction measurements, a monotonic lattice expansion is observed on heating with no structural phase transitions over 90–360 K detected for the three samples studied herein. Locally, a strongly anisotropic and even negative expansion in some components of the instantaneous Pb–I pair-distance distribution is suggestive of coupling between dynamical intralayer distortions and lattice expansion. This work provides insights into the fundamental understanding of the temperature effect on chiral optoelectronic and structural properties of chiral 2D perovskites, which can lead to new chiral materials design strategies for future chiral optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Autogenous formation and smart behaviors of nitrite- and nitrate-intercalated layered double hydroxides (LDHs) in Portland cement-metakaolin-dolomite blends

In this work, the influence of sodium nitrite (NaNO{sub 2}) and sodium nitrate (NaNO{sub 3}) corrosion inhibitors on the composition, structure, and chloride binding behaviors of layered double hydroxides (LDHs) formed in ternary ordinary Portland cement-metakaolin-dolomite (OPC-MK-DM) systems is studied. The results show that the nitrite and nitrate anions are preferably intercalated in the CaAl LDHs (AFm phases), but not in the MgAl LDHs (hydrotalcite-type phases) due to its limited formation in these ternary cementitious systems cured at ambient temperature. The autogenously formed nitrate- and nitrite-AFm phases are decomposed upon chloride exposure accompanied by Friedel's salts formation, potentially releasing corrosion inhibitive ions to the pore solution in a progressive manner. The NaNO{sub 2} and NaNO{sub 3} incorporation in ternary OPC-MK-DM binders marginally lowers chloride binding capacity but reduces its penetration resistance mainly due to pore coarsening. Nevertheless, a strong linear correlation can be established between the water-soluble and total chloride contents in ternary OPC-MK-DM systems, regardless of OPC replacement level and corrosion inhibitor incorporation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interfacial spin–orbit torques

Spin–orbit torques offer a promising mechanism for electrically controlling magnetization dynamics in nanoscale heterostructures. While spin–orbit torques occur predominately at interfaces, the physical mechanisms underlying these torques can originate in both the bulk layers and at interfaces. Classifying spin–orbit torques based on the region that they originate in provides clues as to how to optimize the effect. While most bulk spin–orbit torque contributions are well studied, many of the interfacial contributions allowed by symmetry have yet to be fully explored theoretically and experimentally. To facilitate progress, we review interfacial spin–orbit torques from a semiclassical viewpoint and relate these contributions to recent experimental results. In this study, we show the relationship between different interface transport parameters within the same model. For charges and spins flowing perpendicular to the interface, interfacial spin–orbit coupling both modifies the mixing conductance of the magnetoelectronic circuit theory and gives rise to spin memory loss. For in-plane electric fields, interfacial spin–orbit coupling gives rise to torques described by spin–orbit filtering, spin swapping, and precession. In addition, these same interfacial processes generate spin currents that flow into the non-magnetic layer. For in-plane electric fields in trilayer structures, the spin currents generated at the interface between one ferromagnetic layer and the non-magnetic spacer layer can propagate through the non-magnetic layer to produce novel torques on the other ferromagnetic layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Uniform momentum and temperature zones in unstably stratified turbulent flows

Wall-bounded turbulent flows exhibit a zonal arrangement, in which streamwise velocity organizes into uniform momentum zones (UMZs), separated by thin layers of elevated interfacial shear. While significant research efforts have focused on these structural features in neutrally stratified flows, the effects of unstable thermal stratification on UMZs and on analogous uniform temperature zones (UTZs) have not been considered previously. In this article, statistical properties of UMZs and UTZs are investigated using a suite of large eddy simulations of unstably stratified turbulent channel flow spanning weakly to highly convective conditions. When normalized by the friction velocity and stability-dependent mixing length, the mean velocity gradient based on UMZ interfacial velocity jumps and the vorticity thickness exhibits good collapse for all stabilities, establishing a link between UMZ properties and scaling predictions from Monin–Obukhov similarity theory. A similar relationship is found between UTZ properties and surface-layer scaling of the mean temperature gradient. In the mixed layer, mean UMZ depth is quasi-constant with wall-normal distance, while the deepest UTZs are found in the centre of the boundary layer. These instantaneous structures are found to be linked to the well-mixed velocity and temperature profiles in the convective mixed layer. Conditional averaging indicates that both UMZ and UTZ interfaces are associated with ejections of momentum and warm updrafts below the interface and sweeps of momentum and cool downdrafts above the interface. These results demonstrate a tangible connection between instantaneous structural features, mean properties and scaling laws in unstably stratified flows.

Mechanics↗