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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 OSTI2022

Fine Gradient Electrode and Micro Porous Layer Structures for Improved Heavy Duty Fuel Cells (Final Report)

The commercial deployment of Heavy Duty Fuel Cells(HDFC) for applications such as large trucks (for example, Class 8 capable of carrying 50,000 lb. loads) depends vitally on achieving high efficiency and durability at reasonable costs. Furthermore, the HDFC must operate under practical conditions such as with fuel and air impurities, multiple stop-start cycles, and under the extremes of climate our planet offers – from hot and cold to dry and wet. These conditions place a premium on the stability and utilization of the materials comprising the membrane electrode assemblies (MEAs) powering the fuel cell. and the current catalysts, MicroPorous Layers, and Electrode structures and additives are insufficient for these needs. In Phase I Pajarito and Advent will develop durable electrocatalysts, MicroPorous Layer and electrode additives, and electrode structures for heavy duty fuel cells designed for zero-emission long-haul trucking. The electrocatalyst products are designed to solve the challenging durability and performance needs of fuel cells designed for long life and high efficiency through a combination of uniquely structured designed catalysts as well as new MicroPorous Layers (MPLs) and electrode structure additives. These improved materials will provide Pajarito both an expanded commercial opportunity in electrocatalysts, as well as new markets for MPL and electrode additives. The resulting public benefits include improved economics of fuel cells, a leading zero-emission technology for mobility, as well as reduced reliance on the critical minerals and metals used in the heavy-duty trucks industry. Possible follow-up Phase II and III projects would add full MEA products based on the Phase I efforts catalysts and additives, with full system validation by leading Fuel Cell Truck developers.

08 HYDROGEN↗
DOE OSTI2021

Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures

In this study, we investigate the underlying mechanisms of the universal negative piezoelectricity in low-dimensional layered materials by carrying out first-principles calculations. Two-dimensional layered ferroelectric CuInP 2 S 6 is analyzed in detail as a typical example, but the theory can be applied to any other low-dimensional layered piezoelectrics. Consistent with the theory proposed in [Phys. Rev. Lett. 119, 207601 (2017), the anomalous negative piezoelectricity in CuInP 2 S 6 also results from its negative clamped-ion term, which cannot be compensated by the positive internal-strain part. Here, we focus on a more general rule by proposing that having a negative clamped-ion term should be universal among piezoelectric materials, which is attributed to the “lag of Wannier center” effect. The internal-strain term, which is the change in polarization due to structural relaxation in response to strain, is mostly determined by the spatial structure and chemical bonding of the material. In a low-dimensional layered piezoelectric material such as CuInP 2 S 6 , the internal-strain term is approximately zero. This is because the internal structure of the molecular layers, which are bonded by the weak van der Waals interaction, responds little to the strain. As a result, the magnitude of the dipole, which depends strongly on the dimension and structure of the molecular layer, also has a small response with respect to strain. An equation bridging the internal strain responses in low-dimensional and three-dimensional piezoelectrics is also derived to analytically express this point. This work aims to deepen our understanding about this anomalous piezoelectric effect, especially in low-dimensional layered materials, and provide strategies for discovering materials with novel electromechanical properties.

2-dimensional systems↗
DOE OSTI2015

Clouds, Precipitation, and Marine Boundary Layer Structure during the MAGIC Field Campaign

The recent ship-based MAGIC (Marine ARM GCSS Pacific Cross-Section Intercomparison (GPCI) Investigation of Clouds) field campaign with the marine-capable Second ARM Mobile Facility (AMF2) deployed on the Horizon Lines cargo container M/V Spirit provided nearly 200 days of intraseasonal high-resolution observations of clouds, precipitation, and marine boundary layer (MBL) structure on multiple legs between Los Angeles, California, and Honolulu, Hawaii. During the deployment, MBL clouds exhibited a much higher frequency of occurrence than other cloud types and occurred more often in the warm season than in the cold season. MBL clouds demonstrated a propensity to produce precipitation, which often evaporated before reaching the ocean surface. The formation of stratocumulus is strongly correlated to a shallow MBL with a strong inversion and a weak transition, while cumulus formation is associated with a much weaker inversion and stronger transition. The estimated inversion strength is shown to depend seasonally on the potential temperature at 700 hPa. The location of the commencement of systematic MBL decoupling always occurred eastward of the locations of cloud breakup, and the systematic decoupling showed a strong moisture stratification. The entrainment of the dry warm air above the inversion appears to be the dominant factor triggering the systematic decoupling, while surface latent heat flux, precipitation, and diurnal circulation did not play major roles. MBL clouds broke up over a short spatial region due to the changes in the synoptic conditions, implying that in real atmospheric conditions the MBL clouds do not have enough time to evolve as in the idealized models. (auth)

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Stern Layer Structure and Energetics at Mica-Water Interfaces

The screening of surface charge by dissolved ions at solid liquid interfaces in the region of interfacial fluid known as the electrical double layer (EDL)-plays a recurrent role in surface science, from ion adsorption to colloidal mechanics to the transport properties of nanoporous media. A persistent unknown in theories of EDL-related phenomena is the structure of the Stern layer, the near-surface portion of the EDL where water molecules and adsorbed ions form specific short-range interactions with surface atoms. Here, we describe a set of synchrotron X-ray reflectivity (XRR) experiments and molecular dynamics (MD) simulations carried out under identical conditions for a range of 0.1 M alkali chloride (Li-, Na-, K-, Rb-, or CsCl) solutions on the basal surface of muscovite mica, a mineral isostructural to phyllosilicate clay minerals and one of the most widely studied reference surfaces in interfacial science. Our XRR and MD simulation results provide a remarkably consistent view of the structure and energetics of the Stern layer, with some discrepancy on the fraction of the minor outer-sphere component of Rb and on the adsorption energetics of Li. The results of both techniques, along with surface complexation model calculations, provide insight into the sensitivity of water structure and ion adsorption to surface topography and the type of adsorbed counterion.

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

Magnetic and Superconducting Properties of the Heterogeneous Layered Structures V/Fe{sub 0.7}V{sub 0.3}/V/Fe{sub 0.7}V{sub 0.3}/Nb and Nb/Ni{sub 0.65(0.81)}Cu{sub 0.35(0.19)}

The heterogeneous ferromagnetic–superconducting layered heterostructures V/Fe{sub 0.7}V{sub 0.3}/V/Fe{sub 0.7}V{sub 0.3}/Nb and Nb/Ni{sub 0.65(0.81)}Cu{sub 0.35(0.19)}, which contain magnetic clusters and ferromagnetic domains, are studied. The magnetic and superconducting properties of the structures depend on the magnetic-layer thickness, the magnetic field, and the time elapsed from structure preparation. We detected the interaction of clusters with a domain structure, diamagnetism and magnetization reversal of the magnetic layer during the superconducting transition in a ferromagnetic–superconducting heterostructure, and a superconducting transition in the magnetic layer. The magnetic and resistive properties of the heterostructures changed in several weeks and months.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Photo-crystallization in a-Se layer structures: Effects of film-substrate interface-rigidity

Amorphous selenium (a-Se) films deposited on rigid substrates can undergo photo-induced crystallization (PC) even at temperatures (T) well below the glass transition, T{sub g} ∼ 313 K. Substrate-generated shear strain is known to promote the PC process. In the present work, we explore the influence of different substrates (Si and glass), and different film-layer-substrate combinations, on the PC in a variety of a-Se films and film-structures. The intermediate layers (indium tin oxide and polyimide) are chosen to promote conductivity and/or to be a buffer against interface strain in structures of interest for digital imaging applications. The PC characteristics in these samples are evaluated and compared using optical microscopy, atomic-force microscopy, Raman mapping, and T-dependent Raman spectroscopy. Both the presence of a soft intermediate layer, and the thermal softening that occurs for T increasing through T{sub g}, inhibit the tendency for the onset of PC. The extensive PC mapping results in the wide range of samples studied here, as well as the suppression of PC near T{sub g} in this array of samples, strongly support the generality of this behavior. As a consequence, one may expect that the stability of a-Se films against PC can be enhanced by decreasing the rigidity of the film-substrate interface. In this regard, advanced film structures that employ flexible substrates, soft intermediate layers, and/or are designed to be operated near T{sub g} should be explored.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Additive engineering for robust interphases to stabilize high-Ni layered structures at ultra-high voltage of 4.8 V

Nickel-rich layered cathode materials promise high energy density for next-generation batteries when coupled with lithium metal anodes. However, the practical capacities accessible are far less than the theoretical values due to their structural instability during cycling, especially when charged at high voltages. Here we demonstrate that stable cycling with an ultra-high cut-off voltage of 4.8 V can be realized by using an appropriate amount of lithium difluorophosphate in a common commercial electrolyte. The Li||LiNi 0.76 Mn 0.14 Co 0.10 O 2 cell retains 97% of the initial capacity (235 mAh g -1 ) after 200 cycles. The cycling stability is ascribed to the robust interphase on the cathode. It is formed by lithium difluorophosphate decomposition, which is facilitated by the catalytic effect of transition metals. The decomposition products (Li 3 PO 4 and LiF) form a protective interphase. This suppresses transition metal dissolution and cathode surface reconstruction. It also facilitates uniform Li distribution within the cathode, effectively mitigating the strain and crack formation.

25 ENERGY STORAGE↗
DOE OSTI2015

Physical mechanisms of SiN{sub x} layer structuring with ultrafast lasers by direct and confined laser ablation

In the production process of silicon microelectronic devices and high efficiency silicon solar cells, local contact openings in thin dielectric layers are required. Instead of photolithography, these openings can be selectively structured with ultra-short laser pulses by confined laser ablation in a fast and efficient lift off production step. Thereby, the ultrafast laser pulse is transmitted by the dielectric layer and absorbed at the substrate surface leading to a selective layer removal in the nanosecond time domain. Thermal damage in the substrate due to absorption is an unwanted side effect. The aim of this work is to obtain a deeper understanding of the physical laser-material interaction with the goal of finding a damage-free ablation mechanism. For this, thin silicon nitride (SiN{sub x}) layers on planar silicon (Si) wafers are processed with infrared fs-laser pulses. Two ablation types can be distinguished: The known confined ablation at fluences below 300 mJ/cm{sup 2} and a combined partial confined and partial direct ablation at higher fluences. The partial direct ablation process is caused by nonlinear absorption in the SiN{sub x} layer in the center of the applied Gaussian shaped laser pulses. Pump-probe investigations of the central area show ultra-fast reflectivity changes typical for direct laser ablation. Transmission electron microscopy results demonstrate that the Si surface under the remaining SiN{sub x} island is not damaged by the laser ablation process. At optimized process parameters, the method of direct laser ablation could be a good candidate for damage-free selective structuring of dielectric layers on absorbing substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Terahertz photomixing using plasma resonances in double-graphene layer structures

We propose the concept of terahertz (THz) photomixing enabled by the interband electron transitions due to the absorption of modulated optical radiation in double-graphene layer (double-GL) structures and the resonant excitation of plasma oscillations. Using the developed double-GL photomixer (DG-PM) model, we describe its operation and calculate the device characteristics. The output power of the THz radiation exhibits sharp resonant peaks at the plasmonic resonant frequencies. The peak powers markedly exceed the output powers at relatively low frequencies. Due to relatively high quantum efficiency of optical absorption in GLs and short inter-GL transit time, the proposed DG-PM operating in the resonant plasma oscillation regime can surpass the photomixers based on the standard heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Intragranular cracking as a critical barrier for high-voltage usage of layer-structured cathode for lithium-ion batteries

LiNi 1/3 Mn 1/3 Co 1/3 O 2 (NMC333) layered cathode is often fabricated as secondary particles of consisting of densely packed primary particles, which offers advantage of high energy density and alleviation of cathode side reactions/corrosions, but introduces other drawbacks, such as intergranular cracking. Here, we report unexpected observations on the nucleation and growth of intragranular cracks in the commercial NMC333 layered cathode by using advanced S/TEM. We found that the formation of the intragranular cracks is directly associated with high voltage cycling, which is an electrochemically driven and diffusion controlled process. The intragranular cracks were noticed to be characteristically initiated from grain interior, a consequence of dislocation based crack incubation mechanism. This observation is in sharp contrast with the general theoretical models, predicting the initiation of intragranular cracks from grain boundaries or particle surface. As a result, our study indicates that maintain a structural stability is the key step toward high voltage operation of layered cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2014

Voltage-tunable terahertz and infrared photodetectors based on double-graphene-layer structures

We propose and theoretically substantiate the concept of terahertz and infrared photodetectors using the resonant radiative transitions between graphene layers (GLs) in double-GL structures. The calculated absorption spectrum and the spectral characteristics of the photodetector responsivity exhibit sharp resonant maxima at the photon energies in a wide range. The resonant maxima can be tuned by the applied voltage. We compare the photodetector responsivity with that of the GL p-i-n photodiodes and quantum-well infrared photodetectors. Weak temperature dependences of the photocurrent and dark current enable the effective operation of the proposed photodetector at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Gold in the layered structures of R 3 Au 7 Sn 3 : From relativity to versatility

A new isotypic series of ternary rare earth element-gold-tetrel intermetallic compounds has been synthesized and their structures and properties have been characterized. R 3 Au 7 Sn 3 (R = Y, La-Nd, Sm, Gd-Tm, Lu) crystallize with the hexagonal Gd 3 Au 7 Sn 3 prototype (Pearson symbol hP26; P6 3/m , a = 8.110-8.372 Å, c = 9.351-9.609 Å, V cell = 532.7-583.3 Å3, Z = 2), an ordered variant of the Cu 10 Sn 3 -type. Their structure is built up by GdPt 2 Sn-type layers, which feature edge-sharing Sn@Au 6 trigonal antiprisms connected by trigonal R3 groups. Additional insertion of gold atoms leads to the formation of new homoatomic Au clusters, Au@Au 6 ; alternatively, the structure can be considered as a superstructural polyhedral packing of the ZrBeSi-type. The magnetization, heat ca-pacity and electrical resistivity have been measured for R 3 Au 7 Sn 3 (R = Ce, Pr, Nd and Tb). All four compounds order antiferromagnetically with the highest T N of 13 K for Tb 3 Au 7 Sn 3 . In Ce 3 Au 7 Sn 3 , which has a T N of 2.9 K, the heat capacity and electrical resistivity data in zero and applied fields indicate the presence of Kondo interactions. The coefficient of the linear term in the electronic heat capacity, γ, derived from the heat capacity data below 0.5 K is 211 mJ/Ce mol K 2 suggesting strong electronic correlations due to the Kondo interaction. The electronic structure calculations based on the projector augmented wave method for particular representatives of the series suggest different tendencies of the localized R-4f AOs to hybridize with the valence states. LMTO-based bonding analysis on the non-magnetic La 3 Au 7 Sn 3 indicates that the integrated crystal orbital Hamilton popu-lations (COHPs) are dominated by the heteroatomic Au–Sn contacts; however, contributions from La–Au and La–Sn separations are significant, both together exceeding 40 % in the overall bonding. Furthermore, homoatomic Au–Au interactions are evident for the Au@Au 6 units but, despite of the high atomic concentration of Au in the compound, they do not dominate the entire bonding picture.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Suppression of photo-bias induced instability for amorphous indium tungsten oxide thin film transistors with bi-layer structure

This study investigates the instability induced by bias temperature illumination stress (NBTIS) for an amorphous indium-tungsten-oxide thin film transistor (a-IWO TFT) with SiO{sub 2} backchannel passivation layer (BPL). It is found that this electrical degradation phenomenon can be attributed to the generation of defect states during the BPL process, which deteriorates the photo-bias stability of a-IWO TFTs. A method proposed by adding an oxygen-rich a-IWO thin film upon the a-IWO active channel layer could effectively suppress the plasma damage to channel layer during BPL deposition process. The bi-layer a-IWO TFT structure with an oxygen-rich back channel exhibits superior electrical reliability of device under NBTIS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Boundary Layer Structures Over the Northwest Atlantic Derived From Airborne High Spectral Resolution Lidar and Dropsonde Measurements During the ACTIVATE Campaign

The Planetary Boundary Layer height (PBLH) is essential for studying PBL and ocean-atmosphere interactions. Marine PBL is usually defined to include a mixed layer (ML) and a capping inversion layer. The ML height (MLH) estimated from the measurements of aerosol backscatter by a lidar was usually compared with PBLH determined from radiosondes/dropsondes in the past, as the PBLH is usually similar to MLH in nature. However, PBLH can be much greater than MLH for decoupled PBL. Here, in this study, we evaluate the retrieved MLH from an airborne lidar (HSRL-2) by utilizing 506 co-located dropsondes during the ACTIVATE field campaign over the Northwest Atlantic from 2020 to 2022. First, we define and determine the MLH and PBLH from the temperature and humidity profiles of each dropsonde, and find that the MLH values from HSRL-2 and dropsondes agree well with each other, with a coefficient of determination of 0.66 and median difference of 18 m. In contrast, the HSRL-2 MLH data do not correspond to dropsonde-derived PBLH, with a median difference of -47 m. Therefore, we modify the current operational and automated HSRL-2 wavelet-based algorithm for PBLH retrieval, decreasing the median difference significantly to -8 m. Further data analysis indicates that these conclusions remain the same for cases with higher or lower cloud fractions, and for decoupled PBLs. These results demonstrate the potential of using HSRL-2 aerosol backscatter data to estimate both marine MLH and PBLH and suggest that lidar-derived MLH should be compared with radiosonde/dropsonde-determined MLH (not PBLH) in general.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu 1.4 Ga 2.8 and CsAu 2 Ga 2.6

Gold intermetallics are known for their unusual structures and bonding patterns. Two new compounds have been discovered in the cation-poor part of the Cs–Au–Ga system. We obtained both compounds directly by heating the elements at elevated temperatures. Structure determinations based on single-crystal X-ray diffraction analyses revealed two structurally and compositionally related formations: CsAu 1.4 Ga 2.8 (I) and CsAu 2 Ga 2.6 (II) crystallize in their own structure types (I: R$\bar{3}$, a = 11.160(2) Å, c = 21.706(4) Å, Z = 18; II: R$\bar{3}$, a = 11.106(1) Å, Å, c = 77.243(9) Å, Z = 54) and contain hexagonal cationic layers of cesium. Furthermore, this is a unique structural motif, which has never been observed for the other (lighter) alkali metals in combination with Au and post transition elements. The polyanionic part is characterized in contrast by Au/Ga tetrahedral stars, a structural feature that is characteristic for light alkali metal representatives, and disordered sites with mixed Au/Ga occupancies that occur in both structures with a more significant disorder in the polyanionic component of CsAu 2 Ga 2.6 . Examinations of the electronic band structure for a model approximating the composition of CsAu 1.4 Ga 2.8 have been completed using density-functional-theory-based methods and reveal a deep pseudogap at E F . Bonding analysis by evaluating the crystal orbital Hamilton populations show dominant heteroatomic Au–Ga bonds and only a negligible contribution from Cs pairs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Performance improvement of Li-rich layer-structured Li 1.2 Mn 0.54 Ni 0.13 Co 0.13 O 2 by integration with spinel LiNi 0.5 Mn 1.5 O 4

Li-rich layered Li 1+x MnyM 1-x-y O 2 (or denoted xLi 2 MnO 3 center dot 1-x LiMO 2 , M = Ni, Co, Mn, etc.) are promising cathode materials for high energy-density Li-ion batteries. However, their commercial applications suffer from problems such as a drop in the capacity and discharge voltage during cycling. In this work, the cycling performance of a layered oxide Li 1.2 Ni 0.13 Co 0.13 Mn 0.54 O 2 is improved by integration with spinel LiNi 0.5 Mn 1.5 O 4 to obtain a layered-spinel composite. Characterization by powder X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) as well as cyclic voltammetry (CV) indicates that delayed degradation of layered Li 2 MnO 3 and the suppressed growth of LiMn 2 O 4 -like spinel are responsible for the performance improvement.

36 MATERIALS SCIENCE↗