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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Surpassing the Organic Cathode Performance for Lithium-Ion Batteries with Robust Fluorinated Covalent Quinazoline Networks

Organic electrode materials have promising application prospects in energy storage, but issues including rapid capacity fading and poor power capacity restrict their practical applications. In this study, nanoporous fluorinated covalent quinazoline networks (F-CQNs) were constructed by condensation of fluorinated aromatic aminonitrile precursors via an ionothermal pathway. Precise control of the reaction parameters afforded F-CQN-1-600 material featuring high surface area, permanent porosity, high nitrogen content (23.49 wt %), extended π-conjugated architecture, layered structure, and bipolar combination of benzene and tricycloquinazoline. Synergy among these unique properties leads to a good performance as a cathode source for lithium-ion batteries (LIBs) in terms of high capacity (250 mA h g –1 at 0.1 A g –1 ), high rate capability (105 mA h g –1 at 5.0 A g –1 ), and impressive cycling stability (95.8% retention rate after 2000 cycles at 2.0 A g –1 together with a high Coulombic efficiency of 99.95%), surpassing most of the previous organic cathode counterparts.

25 ENERGY STORAGE↗
DOE OSTI2022

A Superior Carbonate Electrolyte for Stable Cycling Li Metal Batteries Using High Ni Cathode

Li metal batteries pairing Li metal anode with high-nickel layer structured oxide cathode are a promising energy storage technology to achieve high energy density. To obtain long cycling life for Li metal batteries, the electrolyte plays a pivotal role in stabilizing both the Li metal anode and the high-nickel cathode upon electrochemical cycling. Herein, we report a carbonate electrolyte that enables a Li||LiNi 0.8 Mn 0.1 Co 0.1 O 2 pouch cell to achieve a high gravimetric energy density of 366 Wh/kg and unprecedented cycling stability with 80% capacity retention after 335 cycles. Here, the 19 F quantitative nuclear magnetic resonance spectroscopy and interface characterization demonstrate that FEC and LiDFOB can reduce the consumption rate of each other and the electrolyte, form a robust LiF-rich SEI on Li metal anode, and improve the microstructure integrity of the high-nickel cathode.

25 ENERGY STORAGE↗
DOE OSTI2022

Stabilized Synthesis of 2D Verbeekite: Monoclinic PdSe 2 Crystals with High Mobility and In-Plane Optical and Electrical Anisotropy

PdSe 2 has a layered structure with an unusual, puckered Cairo pentagonal tiling. Its atomic bond configuration features planar 4-fold-coordinated Pd atoms and intralayer Se–Se bonds that enable polymorphic phases with distinct electronic and quantum properties, especially when atomically thin. PdSe 2 is conventionally orthorhombic, and direct synthesis of its metastable polymorphic phases is still a challenge. Here, we report an ambient-pressure chemical vapor deposition approach to synthesize metastable monoclinic PdSe 2 . Monoclinic PdSe 2 is shown to be synthesized selectively under Se-deficient conditions that induce Se vacancies. These defects are shown by first-principles density functional theory calculations to reduce the free energy of the metastable monoclinic phase, thereby stabilizing it during synthesis. Further, the structure and composition of the monoclinic PdSe 2 crystals are identified and characterized by scanning transmission electron microscopy imaging, convergent beam electron diffraction, and electron energy loss spectroscopy. Polarized Raman spectroscopy of the monoclinic PdSe 2 flakes reveals their strong in-plane optical anisotropy. Electrical transport measurements show that the monoclinic PdSe 2 exhibits n-type charge carrier conduction with electron mobilities up to ~298 cm 2 V –1 s –1 and a strong in-plane electron mobility anisotropy of ~1.9. The defect-mediated growth pathway identified in this work is promising for phase-selective direct synthesis of other 2D transition metal dichalcogenides.

2D material↗
DOE OSTI2019

Room-Temperature Electrocaloric Effect in Layered Ferroelectric CuInP 2 S 6 for Solid-State Refrigeration

A material with reversible temperature change capability under an external electric field, known as the electrocaloric effect (ECE), has long been considered as a promising solid-state cooling solution. However, electrocaloric (EC) performance of EC materials generally is not sufficiently high for real cooling applications. As a result, exploring EC materials with high performance is of great interest and importance. Here, we report on the ECE of ferroelectric materials with van der Waals layered structure (CuInP2S6 or CIPS in this work in particular). Over 60% polarization charge change is observed within a temperature change of only 10 K at Curie temperature. Large adiabatic temperature change (|Δ T |) of 3.3 K and isothermal entropy change (|Δ S |) of 5.8 J kg –1 K –1 at |Δ E | = 142.0 kV cm –1 and at 315 K (above and near room temperature) are achieved, with a large EC strength (|Δ T |/|Δ E |) of 29.5 mK cm kV –1 . Furthermore, the ECE of CIPS is also investigated theoretically by numerical simulation, and a further EC performance projection is provided.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Chemically Stable Polyarylether-Based Metallophthalocyanine Frameworks with High Carrier Mobilities for Capacitive Energy Storage

Covalent organic frameworks (COFs) with efficient charge transport and exceptional chemical stability are emerging as an import class of semiconducting materials for opto-/electronic devices and energy-related applications. However, the limited synthetic chemistry to access such materials and the lack of mechanistic understanding of carrier mobility greatly hinder their practical applications. Herein, we report the synthesis of three chemically stable polyarylether-based metallophthalocyanine COFs (PAE-PcM, M = Cu, Ni, and Co) and facile in situ growth of their thin films on various substrates (i.e., SiO 2 /Si, ITO, quartz) under solvothermal conditions. We show that PAE-PcM COFs thin films with van der Waals layered structures exhibit p -type semiconducting properties with the intrinsic mobility up to ~19.4 cm 2 V -1 s -1 and 4 orders of magnitude of increase in conductivity for PAE-PcCu film (0.2 S m -1 ) after iodine doping. Density functional theory calculations reveal that the carrier transport in the framework is anisotropic, with the out-of-plane hole transport along columnar stacked phthalocyanine more favorable. Furthermore, PAE-PcCo shows the redox behavior maximumly contributes ~88.5% of its capacitance performance, giving rise to a high surface area normalized capacitance of ~19 μF cm -2 . Overall, this work not only offers fundamental understandings of electronic properties of polyarylether-based 2D COFs but also paves the way for their energy-related applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

MnSi 2 Te 4 : A van der Waals Antiferromagnetic Semiconductor with Large Negative Magnetoresistance

Magnetism in van der Waals semiconductors offers significant potential for fundamental research on low-dimensional magnetism and the development of high-performance two-dimensional spintronic devices. Here, we report the growth, physical properties, and first-principles calculations of a new dual-octahedral transition metal chalcogenide (DTMC) MnSi 2 Te 4 . MnSi 2 Te 4 features a layered structure with an intralayer heterostructure, where the metal octahedra and nonmetal dimeric octahedra form zigzag chains alternately. Property characterization reveals that MnSi 2 Te 4 is a collinear G-type antiferromagnetic semiconductor, with a Néel temperature T N of 18.6 K and a significant unsaturated negative magnetoresistance (NMR) reaching −42.5% at 9 T and 100 K. First-principles calculations on the electronic band structure demonstrate that the large NMR primarily originates from the spin splitting due to parity-time symmetry breaking. This study not only discovers a new member of DTMCs with a unique crystal structure and large NMR, but also establishes a promising platform for investigating next-generation spintronic devices.

Liao, Ke [Chinese Academy of Sciences (CAS), Beiji↗
DOE OSTI2018

Self-consistent modeling of electron precipitation and responses in the ionosphere: application to low-altitude energization during substorms

Here, we report a new modeling capability that self–consistently couples physics–based magnetospheric electron precipitation with its impact on the ionosphere. Specifically, the ring current model RAM–SCBE is two–way coupled to an ionospheric electron transport model GLOW, representing a significant improvement over previous models, in which the ionosphere is either treated as a 2D spherical boundary of the magnetosphere, or is driven by empirical precipitation models that are incapable of capturing small–scale, transient variations. The new model enables us to study the impact of substorm–associated, spectrum–resolved electron precipitation on the 3D ionosphere. We found that after each substorm injection, a high–energy tail of precipitation is produced in the dawn sector outside the plasmapause, by energetic electrons (10 < E < 100 keV) scattered by whistler–mode chorus waves. Consequently, an ionospheric sub–layer characterized by enhanced Pedersen conductivity arises at unusually low altitude (~85 km), with its latitudinal width of ~5–10° in the auroral zone. The sub–layer structure appears intermittently, in correlation with recurrent substorm injections. It propagates eastward from the nightside to the dayside in the same drift direction of source electrons injected from the plasmasheet, resulting in global impact within the ionosphere. In conclusion, this study demonstrates the model's capability of revealing complex cross–scale interactions in the geospace environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Ensemble Shear Strength, Stability, and Permeability of Mixed Mineralogy Fault Gouge Recovered From 3D Granular Models

We conduct numerical shear experiments on mixtures of quartz and talc gouge using a three-dimensional (3D) distinct element model. A modified slip-weakening constitutive law is applied at contacts. We perform velocity-stepping experiments on both uniform and layered mixtures of quartz and talc analogs. We separately vary the proportion of talc in the uniform mixtures and talc layer thickness in the layered mixtures. Shear displacements are cycled through velocities of 1 and 10 μm/s. We follow the resulting evolution of ensemble shear strength, slip stability, and permeability of the gouge mixture and explore the mesoscopic mechanisms. Simulation results show that talc has a strong weakening effect on shear strength—a thin shear-parallel layer of talc (three particles wide) can induce significant weakening. However, the model offsets laboratory-derived strong weakening effects of talc observed in uniform mixtures, implying the governing mechanisms may be the shear localization effect of talc, which is enhanced by its natural platy shape or preimposed layered structure. Ensemble stability (a – b ) can be enhanced by increasing talc content in uniform talc-quartz mixtures. Reactivation-induced permeability increase is amplified with increased quartz content before the maturation of shear localization. Postmaturation permeability enhances on velocity upsteps and diminishes on velocity downsteps. Talc enhances compaction at velocity downsteps, potentially reducing fault permeability. Evolution trends of stability relating to the composition and structure of the fault gouge are straightforwardly obtained from the 3D simulation. Local friction evolution indicates that talc preferentially organizes and localizes in the shear zone, dominating the shear strength and frictional stability of faults

58 GEOSCIENCES↗
DOE OSTI2020

Simulating Observations of Southern Ocean Clouds and Implications for Climate

Southern Ocean (S. Ocean) clouds are important for climate prediction. Yet previous global climate models failed to accurately represent cloud phase distributions in this observation-sparse region. In this study, data from the Southern Ocean Clouds, Radiation, Aerosol, Transport Experimental Study (SOCRATES) experiment is compared to constrained simulations from a global climate model (the Community Atmosphere Model, CAM). Nudged versions of CAM are found to reproduce many of the features of detailed in situ observations, such as cloud location, cloud phase, and boundary layer structure. The simulation in CAM6 has improved its representation of S. Ocean clouds with adjustments to the ice nucleation and cloud microphysics schemes that permit more supercooled liquid. Comparisons between modeled and observed hydrometeor size distributions suggest that the modeled hydrometeor size distributions represent the dual peaked shape and form of observed distributions, which is remarkable given the scale difference between model and observations. Comparison to satellite observations of cloud physics is difficult due to model assumptions that do not match retrieval assumptions. Some biases in the model's representation of S. Ocean clouds and aerosols remain, but the detailed cloud physical parameterization provides a basis for process level improvement and direct comparisons to observations. This is crucial because cloud feedbacks and climate sensitivity are sensitive to the representation of S. Ocean clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The FastEddy® Resident-GPU Accelerated Large-Eddy Simulation Framework: Moist Dynamics Extension, Validation and Sensitivities of Modeling Non-Precipitating Shallow Cumulus Clouds

Herein we describe the moist dynamics formulation implemented within the graphics processing unit-resident large-eddy simulation FastEddy® model, which includes a simple saturation adjustment scheme for condensation and evaporation processes. Two LES model intercomparison exercises for non-precipitating shallow cumulus clouds are simulated in order to validate this model extension, including a static forcing and a time-dependent forcing case. Overall, we find our dynamical, thermodynamical and microphysical quantities, along with turbulence variability and fluxes, to be commensurate with the corresponding model intercomparison results. In addition, sensitivities to specific model settings are investigated. Among these settings, it is shown that boundary layer and cloud layer structure and characteristics are sensitive to use of higher-order advection schemes impacting the vertical distribution of cloud content and associated turbulence statistics. Increasing the timescale of the saturation scheme leads to enhanced liquid water presence and decreases vertical velocity variance within the cloud deck. In some cases, these sensitivities agree with the model-to-model variability reported in the intercomparison exercises, highlighting the important role of specific model implementation choices in the context of shallow cumulus convection simulations. These analyses and findings also provide the basis for future extensions and applications of FastEddy® for modeling moist convection and precipitation scenarios.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

X-ray focusing with efficient high-NA multilayer Laue lenses

Multilayer Laue lenses are volume diffraction elements for the efficient focusing of X-rays. With a new manufacturing technique that we introduced, it is possible to fabricate lenses of sufficiently high numerical aperture (NA) to achieve focal spot sizes below 10 nm. The alternating layers of the materials that form the lens must span a broad range of thicknesses on the nanometer scale to achieve the necessary range of X-ray deflection angles required to achieve a high NA. This poses a challenge to both the accuracy of the deposition process and the control of the materials properties, which often vary with layer thickness. We introduced a new pair of materials—tungsten carbide and silicon carbide—to prepare layered structures with smooth and sharp interfaces and with no material phase transitions that hampered the manufacture of previous lenses. Using a pair of multilayer Laue lenses (MLLs) fabricated from this system, we achieved a two-dimensional focus of 8.4 × 6.8 nm 2 at a photon energy of 16.3 keV with high diffraction efficiency and demonstrated scanning-based imaging of samples with a resolution well below 10 nm. The high NA also allowed projection holographic imaging with strong phase contrast over a large range of magnifications. Furthermore, an error analysis indicates the possibility of achieving 1 nm focusing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Large orbital polarization in nickelate-cuprate heterostructures by dimensional control of oxygen coordination

Artificial heterostructures composed of dissimilar transition metal oxides provide unprecedented opportunities to create remarkable physical phenomena. Here, we report a means to deliberately control the orbital polarization in LaNiO 3 (LNO) through interfacing with SrCuO 2 (SCO), which has an infinite-layer structure for CuO 2 . Dimensional control of SCO results in a planar-type (P-SCO) to chain-type (C-SCO) structure transition depending on the SCO thickness. This transition is exploited to induce either a NiO 5 pyramidal or a NiO 6 octahedral structure at the SCO/LNO interface. Consequently, a large change in the Ni d orbital occupation up to similar to 30% is achieved in P-SCO/LNO superlattices, whereas the Ni e g orbital splitting is negligible in C-SCO/LNO superlattices. The engineered oxygen coordination triggers a metal-to-insulator transition in SCO/LNO superlattices. Our results demonstrate that interfacial oxygen coordination engineering provides an effective means to manipulate the orbital configuration and associated physical properties, paving a pathway towards the advancement of oxide electronics.

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

Observation of topological superconductivity in a stoichiometric transition metal dichalcogenide 2M-WS 2

Topological superconductors (TSCs) are unconventional superconductors with bulk superconducting gap and in-gap Majorana states on the boundary that may be used as topological qubits for quantum computation. Despite their importance in both fundamental research and applications, natural TSCs are very rare. Here, combining state of the art synchrotron and laser-based angle-resolved photoemission spectroscopy, we investigated a stoichiometric transition metal dichalcogenide (TMD), 2M-WS 2 with a superconducting transition temperature of 8.8 K (the highest among all TMDs in the natural form up to date) and observed distinctive topological surface states (TSSs). Furthermore, in the superconducting state, we found that the TSSs acquired a nodeless superconducting gap with similar magnitude as that of the bulk states. These discoveries not only evidence 2M-WS 2 as an intrinsic TSC without the need of sensitive composition tuning or sophisticated heterostructures fabrication, but also provide an ideal platform for device applications thanks to its van der Waals layered structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Three-dimensional hierarchically porous MoS 2 foam as high-rate and stable lithium-ion battery anode

Architected materials that actively respond to external stimuli hold tantalizing prospects for applications in energy storage, wearable electronics, and bioengineering. Molybdenum disulfide, an excellent two-dimensional building block, is a promising candidate for lithium-ion battery anode. However, the stacked and brittle two-dimensional layered structure limits its rate capability and electrochemical stability. Here we report the dewetting-induced manufacturing of two-dimensional molybdenum disulfide nanosheets into a three-dimensional foam with a structural hierarchy across seven orders of magnitude. Our molybdenum disulfide foam provides an interpenetrating network for efficient charge transport, rapid ion diffusion, and mechanically resilient and chemically stable support for electrochemical reactions. These features induce a pseudocapacitive energy storage mechanism involving molybdenum redox reactions, confirmed by in-situ X-ray absorption near edge structure. The extraordinary electrochemical performance of molybdenum disulfide foam outperforms most reported molybdenum disulfide-based Lithium-ion battery anodes and state-of-the-art materials. This work opens promising inroads for various applications where special properties arise from hierarchical architecture.

25 ENERGY STORAGE↗
DOE OSTI2023

Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries

The electrochemical instability of ether-based electrolyte solutions hinders their practical applications in high-voltage Li metal batteries. To circumvent this issue, here, we propose a dilution strategy to lose the Li + /solvent interaction and use the dilute non-aqueous electrolyte solution in high-voltage lithium metal batteries. We demonstrate that in a non-polar dipropyl ether (DPE)-based electrolyte solution with lithium bis(fluorosulfonyl) imide salt, the decomposition order of solvated species can be adjusted to promote the Li + /salt-derived anion clusters decomposition over free ether solvent molecules. This selective mechanism favors the formation of a robust cathode electrolyte interphase (CEI) and a solvent-deficient electric double-layer structure at the positive electrode interface. When the DPE-based electrolyte is tested in combination with a Li metal negative electrode (50 μm thick) and a LiNi 0.8 Co 0.1 Mn 0.1 O 2 -based positive electrode (3.3 mAh/cm 2 ) in pouch cell configuration at 25 °C, a specific discharge capacity retention of about 74% after 150 cycles (0.33 and 1 mA/cm 2 charge and discharge, respectively) is obtained.

25 ENERGY STORAGE↗
DOE OSTI2022

Unraveling the role of tungsten as a minor alloying element in the oxidation NiCr alloys

Ni-based superalloys offer a unique combination of mechanical properties, corrosion resistance and high temperature performance. Near ambient pressure X-ray photoelectron spectroscopy was used to study in operando the initial steps of oxidation for Ni-5Cr, Ni-15Cr, Ni-30Cr and Ni-15Cr-6W at 500 °C, p(O 2 )=10 -6 mbar. The comparison of oxide evolution for these alloys quantifies the outsized impact of W in promoting chromia formation. For the binary alloys an increase in chromia due to Cr-surface enrichment is followed by NiO nucleation and growth thus seeding a dual-layer structure. The addition of W (Ni-15Cr-6W) shifts the reaction pathways towards chromia thus enhancing oxide quality. Density functional theory calculations confirm that W atoms adjacent to Cr create highly favorable oxygen adsorption sites. The addition of W supercharges the reactivity of Cr with oxygen essentially funneling oxygen atoms into Cr sites. The experimental results are discussed in the context of surface composition, chemistry, reactant fluxes, and microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Monolithic solid–electrolyte interphases formed in fluorinated orthoformate-based electrolytes minimize Li depletion and pulverization

Lithium (Li) pulverization and associated large volume expansion during cycling is one of the most critical barriers for the safe operation of Li-metal batteries. Here, we report an approach to minimize the Li pulverization using an electrolyte based on a fluorinated orthoformate solvent. The solid–electrolyte interphase (SEI) formed in this electrolyte clearly exhibits a monolithic feature, which is in sharp contrast with the widely reported mosaic- or multilayer-type SEIs that are not homogeneous and could lead to uneven Li stripping/plating and fast Li and electrolyte depletion over cycling. The highly homogeneous and amorphous SEI not only prevents dendritic Li formation, but also minimizes Li loss and volumetric expansion. Furthermore, this new electrolyte strongly suppresses the phase transformation of the LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode (from layered structure to rock salt) and stabilizes its structure. In conclusion, tests of high-voltage Li||NMC811 cells show long-term cycling stability and high rate capability, as well as reduced safety concerns.

25 ENERGY STORAGE↗
DOE OSTI2018

Significant Dzyaloshinskii–Moriya interaction at graphene–ferromagnet interfaces due to the Rashba effect

We report that the possibility of utilizing the rich spin-dependent properties of graphene has attracted much attention in the pursuit of spintronics advances. The promise of high-speed and low-energy-consumption devices motivates the search for layered structures that stabilize chiral spin textures such as topologically protected skyrmions. Here we demonstrate that chiral spin textures are induced at graphene/ferromagnetic metal interfaces. Graphene is a weak spin-orbit coupling material and is generally not expected to induce a sufficient Dzyaloshinskii-Moriya interaction to affect magnetic chirality. We demonstrate that indeed graphene does induce a type of Dzyaloshinskii-Moriya interaction due to the Rashba effect. First-principles calculations and experiments using spin-polarized electron microscopy show that this graphene-induced Dzyaloshinskii-Moriya interaction can have a similar magnitude to that at interfaces with heavy metals. Lastly, this work paves a path towards two-dimensional-material-based spin-orbitronics.

36 MATERIALS SCIENCE↗