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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reversible Cl/Cl - redox in a spinel Mn 3 O 4 electrode

A unique prospect of using halides as charge carriers is the possibility of the halides undergoing anodic redox behaviors when serving as charge carriers for the charge-neutrality compensation of electrodes. However, the anodic conversion of halides to neutral halogen species has often been irreversible at room temperature due to the emergence of diatomic halogen gaseous products. Here, we report that chloride ions can be reversibly converted to near-neutral atomic chlorine species in the Mn 3 O 4 electrode at room temperature in a highly concentrated chloride-based aqueous electrolyte. Notably, the Zn 2+ cations inserted in the first discharge and trapped in the Mn 3 O 4 structure create an environment to stabilize the converted chlorine atoms within the structure. Characterization results suggest that the Cl/Cl - redox is responsible for the observed large capacity, as the oxidation state of Mn barely changes upon charging. Computation results corroborate that the converted chlorine species exist as polychloride monoanions, e.g., [Cl 3 ] - and [Cl 5 ] - , inside the Zn 2+ -trapped Mn 3 O 4 , and the presence of polychloride species is confirmed experimentally. Our results point to the halogen plating inside electrode lattices as a new charge-storage mechanism.

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

The Influence of Charge Correlation and Ion Solvation on the Phase Behavior of Single-Ion Conducting Polymer Blend Electrolytes Using SAXS/SANS

Single-ion conducting polymer blends (SICPBs) have demonstrated exceptional electrochemical performance as solid-state battery electrolytes; however, their nanoscale morphology and thermodynamic behavior remain unexplored. In this work, we investigate blends composed of deuterated poly(ethylene oxide) and poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate], dPEO/P(LiMTFSI), and report the first experimental study of the nanostructures of charge-neutral polymer blends using small-angle neutron scattering (SANS) and small-angle X-ray scattering (SAXS). Despite the macroscopic miscibility indicated by a single glass-transition temperature, SANS and SAXS results reveal disordered, charge-correlated nanostructures that are strongly influenced by blend composition and temperature. At low concentrations of charge polymer, the scattering is dominated by concentration fluctuations, and the random phase approximation is applied to extract values of the Flory–Huggins interaction parameter, χ SC . At higher charged polymer content, concentration fluctuations are suppressed, and a correlation model is used to characterize the nanostructures of the charge correlations. We find that the structures of the charge correlations are highly dependent on blend composition─consistent with predictions from Sing’s self-consistent field theory-liquid state models. Understanding these features is essential for uncovering the ion transport mechanism that leads to improved electrochemical performance previously reported in SICPB systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Synergy of Graphene Nanoribbons and Graphene Sheets for High-Rate Lithium-Sulfur Batteries

According to the increasing demands for shortening the battery charging time, high current rate (C-rate) performances become more significant in practical applications. With a higher theoretical capacity, lithium-sulfur batteries are treated as promising candidates for the next-generation batteries. In this work, the utilization of graphene nanoribbons (GNRs) exhibits the benefits in conductivity and other electrochemical performances, especially for high-rate applications. With air-controlled electrospray as the method, carbon encapsulated sulfur particles, poly(acrylic acid), reduced graphene oxide (rGO) sheets, and GNRs are mixed and directly deposited onto the carbon coated aluminum collector, to employ as the cathode. The scanning electron microscopy (SEM) imaging exhibits that the two-dimensional structure of GNRs helps construct inter-connected networks. This improved structure of cathode can increase the electroconductivity, confirmed by the electrochemical impedance spectroscopy (EIS), and modify the porosity, indicated through pore size distribution profiles. In this way, the polysulfides can be more efficiently trapped and utilized, realizing the promising behavior with faster charge transfer. In terms of the cycling performance at 0.2 C, the batteries with GNRs can perform 18% higher in capacity than those without GNRs, without decreasing the charge retention. According to the rate-capability tests, systems with GNRs can achieve enhanced performance compared to batteries with precursor carbon nanotubes (CNTs), especially at high C-rates. At 2 C, with 80 wt % of graphene-based materials as GNRs, batteries can achieve an increase in capacity by 78% and 41% compared with systems without GNRs and those with CNTs, respectively. Accordingly, the results testify the synergy of GNRs and rGO sheets in Li-S batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Wavelength-Dependent Excitonic Properties of Covalent Organic Frameworks Explored by Theory and Experiments

Many aspects of the correlation between physical structure, light harvesting, and excitonic properties of covalent organic frameworks (COFs) remain unclear despite being key properties determining their photocatalytic function. One area of COF research that could bring clarity is through using both electronic structure theory and time-resolved spectroscopic analysis over a series of isomeric COFs. Here, we show structure-property relationships between four imine COFs built from a combination of ditopic and tritopic monomers using transient absorption spectroscopy together with time-dependent density functional theory. We find that monomer selection only moderately affects the charge transfer (CT) behavior of the COFs. Instead, we infer that imine chemistry profoundly impacts CT by acting as a CT mediator. Moreover, we discover two distinct valence bands arising from varying degrees of locally excited/CT mixing, which is responsible for energy dependent exciton dynamics. Finally, we use theory to hypothesize that interlayer interactions can modify excitonic properties that we correlate with tail states commonly observed, but rarely investigated in COFs. Furthermore, these results reveal that imine chemistry should be recognized as a very important factor to consider in the development of COF photocatalysts and the correlation of their structural environment with light harvesting and CT properties that should ultimately determine their photocatalytic function.

14 SOLAR ENERGY↗
DOE OSTI2025

Charges on a suspended silicon nitride membrane under a high-energy electron beam

Thin silicon nitride (SiN x ) membranes are widely used in gas and liquid phase transmission electron microscopy (TEM) and as phase plates to enhance imaging contrast. SiN x contains trap sites for both positive and negative charges, which can be manipulated by high-energy electron irradiation, external potential biasing, or light exposure. Charge accumulation on the membrane can significantly affect in situ TEM processes, including chemical and electrochemical reactions, nanoparticle dynamics, and catalytic activity, or introduce unwanted phase shifts when used as a phase plate. Here, in this study, charge accumulation on suspended SiN x membranes was investigated using off-axis electron holography combined with model-free charge analysis, supported by custom finite element analysis (FEA) simulations. An average residual positive charge density of approximately 2.8 × 10 −4 C m −2 was measured. Localized and stable regions of both positive and negative charges were identified on the membrane. The global positive and localized positive/negative charges give rise to strong electric fields and electroosmotic slip velocities at the membrane surface, which are sufficient to induce non-Brownian particle behavior and directional fluid flow, offering a physical explanation for previously observed anomalies in particle dynamics, nucleation, and growth during gas and liquid phase TEM experiments. These results provide a benchmark for understanding charge behavior at SiNx interfaces in gas and liquid phase TEM. Furthermore, the FEA simulations establish a framework for future investigations into charge distribution, electrostatic potentials, and electrical double layers at solid–liquid interfaces, particularly in complex geometries and chemically dynamic environments.

Suspended silicon↗
DOE OSTI2023

High‐Throughput Screening Assisted Discovery of a Stable Layered Anti‐Ferromagnetic Semiconductor: CdFeP 2 Se 6

Recent advances in 2D magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducting antiferromagnets exhibit intriguing low-dimensional semiconducting behavior with both charge and spin as carrier controls. However, synthesis of these compounds is challenging and remains rare. Here, first-principles based high-throughput search is conducted to screen potentially stable mixed metal phosphorous trichalcogenides (MM ' P 2 X 6 , where M and M ' are transition metals and X is a chalcogenide) that have a wide range of tunable bandgaps and interesting magnetic properties. Among the potential candidates, a stable semiconducting layered magnetic material, CdFeP 2 Se 6 , that exhibits a short-range antiferromagnetic order at T N = 21 K with an indirect bandgap of 2.23 eV is successfully synthesized . This work suggests that high-throughput screening assisted synthesis can be an effective method for layered magnetic materials discovery.

2D materials↗
DOE OSTI2024

Electrochemical and Optical Spectroscopic Probing of Transition–Sized Au 130 (SR) 50 Nanoclusters

Ultrasmall metal nanoclusters (NCs) exhibit a quantized conduction band, hence, a distinct HOMO-LUMO gap (E g ). Such a quantized electronic structure gives rise to multiple discrete peaks in the optical absorption spectrum of the NCs. As the size grows to 130 gold atoms (Au 130 protected by ligands), electrical charging and optical behaviors seem to show certain metal-like features (hence, transition-sizes). To probe such behaviors, especially the potential ligand effect, we have devised the synthesis of Au 130 NCs protected by phenylethanethiolate and naphthalenethiolate, respectively, with the former having a nonconjugated separation between the aromatic molecular group and the metal core while the latter being in direct bonding. A careful comparison of these two Au 130 nanoclusters with the earlier reported analogues is carried out, including the structurally characterized Au 130 (pMBT) 50 and the aqueous counterpart. While all of these nanoclusters possess the same 80 free electron counts in the core, some notable differences in electrochemical and optical properties are found, which are attributed to the ligand effects. The obtained insights may stimulate further interest in the transition-sized nanoclusters and also promote their applications in optics, energy conversion, and biomedicine.

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

Low-power anisotropic molecular electronic memristors

A molecular electronic memristor, programmable resistive memory device, promises to revolutionize next-generation flexible data storage units, offering fast, dense and ultralow power solutions. Here we report anisotropic resistive switching in molecular κ-(BEDT-TTF) 2 Cu[N(CN) 2 ]Cl memristors, consisting of alternatively segregated bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and Cu[N(CN) 2 ]Cl layers. Electron resistance switching behavior controlled by charge tunneling in molecular memristors show a low set voltage of 0.5 V (10 V/cm) with the ON/OFF ratio of 2.3×10 3 along a-axis and a high-level endurance of 1.25×10 4 cycles along all axes. Finally, the findings of such molecular electronic crystals promise for low-power data storage memristors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Internal short circuit and failure mechanisms of lithium-ion pouch cells under mechanical indentation abuse conditions: An experimental study

Electromechanical structural integrity and thermal stability dictate the safety performance of lithium-ion batteries. Progressive deformation and failure across microscopic and macroscopic lengths scales that are responsible for internal short circuit (ISC) in lithium-ion cells under mechanical abuse conditions remains elusive. In this study, a series of indentation tests were conducted on lithium-ion cells with different capacities up to the occurrence of ISC. The external response and internal configuration of these cells were investigated. It is discovered that cells with different capacities and state of charges exhibited different behaviors. Maximum temperature, which is often regarded as the most important parameter related to thermal runaway (TR), varied considerably due to the complicated contact configurations. X-ray computed tomography (XCT) showed that ISC was a collective result of shear band or other strain-localization modes in the electrode assembly, shear offsets in the granular coatings of electrodes, and the accompanying ductile fracture in the metal foils. We believe that the irregular strain-localization modes (kinks, cusps, and buckles), radical mismatches in mechanical properties of different layers, and geometric features of the indenter eventually lead to the tearing/puncture of cell separator at various locations. Furthermore, the results could provide useful guidance for the micromechanical modeling of lithium-ion cells.

25 ENERGY STORAGE↗
DOE OSTI2021

Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Nguyen, Manh Thuong↗
DOE OSTI2022

A Nearly Zero-Strain Li-Rich Rock-Salt Oxide with Multielectron Redox Reactions as a Cathode for Li-Ion Batteries

Li-rich oxide cathodes are drawing increasing attention as next-generation cathode materials for the development of high-energy-density Li-ion batteries due to their strikingly high capacities. However, transition-metal migration, irreversible structural phase transformations, and the irreversible release of oxygen are responsible for rapid capacity and voltage decay. This study reports a Li-rich cation-ordered rock-salt oxide Li x V 0.4 Ti 0.4 O 2 (LVTO, x = 0.97/1.2) with space group Fd$\bar{3}$m that delivers a high capacity of over 250 mAh g -1 and capacity retention up to 89% after 50 cycles. A comprehensive experimental analysis confirms that the capacity can be attributed to the reversible V 3+ /V 5+ multielectron cationic redox reactions and a minor contribution from reversible anionic redox reactions. Importantly, LVTO exhibits nearly zero-strain behavior upon (dis)charge cycling cycles, which is associated with reversible V migration from octahedral to tetrahedral sites. Here our results demonstrate that Li-rich rock-salt oxide LVTO could be a promising cobalt-free cathode material for Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Selenium infiltrated hierarchical hollow carbon spheres display rapid kinetics and extended cycling as lithium metal battery (LMB) cathodes

Lithium metal–selenium (Li–Se) batteries offer high volumetric energy but are limited in their cycling life and fast charge characteristics. Here a facile approach is demonstrated to synthesize hierarchically porous hollow carbon spheres that host Se (Se@HHCS) and allow for state-of-the-art electrochemical performance in a standard carbonate electrolyte (1 M LiPF 6 in 1:1 EC:DEC). The Se@HHCS electrodes display among the most favorable fast charge and cycling behavior reported. For example, they deliver specific capacities of 442 and 357 mA h g -1 after 1500 and 2000 cycles at 5C and 10C, respectively. At 2C, Se@HHCS delivers 558 mA h g -1 after 500 cycles, with cycling coulombic efficiency of 99.9%. Post-mortem microstructural analysis indicates that the structures remain intact during extended cycling. Per GITT analysis, Se@HHCS possesses significantly higher diffusion coefficients in both lithiation and delithiation processes as compared to the baseline. Furthermore, the superior performance of Se@HHCS is directly linked to its macroscopic and nanoscale pore structure: the hollow carbon sphere morphology as well as the remnant open nanoporosity accommodates the 69% volume expansion of the Li to Li 2 Se transformation, with the nanopores also providing a complementary fast ion diffusion path.

25 ENERGY STORAGE↗
DOE OSTI2025

Excellent Timing Cherenkov Light Detection for Dual-readout High-granularity Calorimetry

We are developing a Cherenkov detector aiming for applications in the next-generation calorimetry. It is a calorimetry that combines dual-readout and high-granularity with excellent timing capability. This work is to prove the concept of the Cherenkov detector utilizing a resistive plate chamber (RPC) with Diamond-Like Carbon as resistive electrode. The first prototype was tested with β-rays and cosmic-rays. This paper discusses the behavior of the charge spectrum and the time resolution of the first prototype.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Nondestructive microstructural investigation of defects in 4H-SiC epilayers using a multiscale luminescence analysis approach

The development of metal oxide semiconductor field effect transistors (MOSFETs) utilizing epitaxially grown 4H-SiC has accelerated in recent years due to their favorable properties, including a high breakdown field, high saturated electron drift velocity, and good thermal conductivity. However, extended defects in epitaxial 4H-SiC can affect both device yields and operational lifetime. In this work, we demonstrate the importance of a multiscale luminescence characterization approach to studying nondestructively extended defects in epitaxial 4H-SiC semiconducting materials. Multiscale luminescence analysis reveals different aspects of excess charge carrier recombination behavior based on the scale of a particular measurement. Combining measurements of the same extended defect area at different scales tells us more about the essential nature of that defect and its microstructure. Here, we use photoluminescence imaging and cathodoluminescence spectrum imaging to investigate the recombination behavior of several different types of extended defects, including stacking faults, inclusions, and basal plane dislocations. A detailed understanding of the optoelectronic properties of extended defects in epitaxial SiC helps elucidate the microstructure of extended defects and can provide pathways to mitigate detrimental changes during device operation related to their evolution, such as the recombination enhanced dislocation glide effect that affects SiC-based MOSFETs.

3C-inclusion↗
DOE OSTI2022

Electronic and optical characterization of bulk single crystals of cubic boron nitride (cBN)

Cubic boron nitride (cBN) is a relatively less studied wide bandgap semiconductor despite its many promising mechanical, thermal, and electronic properties. We report on the electronic, structural, and optical characterization of commercial cBN crystal platelets. Temperature dependent transport measurements revealed the charge limited diode behavior of the cBN crystals. The equilibrium Fermi level was determined to be 0.47 eV below the conduction band, and the electron conduction was identified as n-type. Unirradiated dark and amber colored cBN crystals displayed broad photoluminescence emission peaks centered around different wavelengths. RC series zero phonon line defect emission peaks were observed at room temperature from the electron beam irradiated and oxygen ion implanted cBN crystals, making this material a promising candidate for high power microwave devices, next generation power electronics, and future quantum sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Design, construction, and testing of no-insulation small subscale solenoids for compact tokamaks

Fusion energy systems studies (FESS) for next-step devices based on the most promising magnetic configurations indicate that high magnetic fields and high current density for magnet coil systems may reduce device size and lower the cost. High current density and radiation resistant fusion magnets are particularly beneficial for low cost, low aspect ratio compact reactor designs such as Fusion Nuclear Science Facility (FNSF), Fusion Pilot Plant (FPP) of low-aspect ratio spherical tokamak (ST) or compact stellarators. Unlike typical high field magnets for nuclear magnetic resonance (NMR), magnetic resonance imaging (MRI), or high energy physics research applications, neutron irradiation damage to organic insulations in the coil winding pack is a critical issue for next generation fusion reactors where orders of magnitude higher neutron fluence than those in present experimental reactors such as ITER are expected. Moreover, a high coil winding pack current density is needed for high field magnets in low cost, compact radial build next step fusion reactors. The slow current charging time, however, is an issue in fully non-insulated coils. In this work, we present the design, construction and testing of subscale Nb3Sn solenoids, up to half the diameter of the central solenoid (CS) for National Spherical Torus Experiment (NSTX), with and without inter-layer insulation for enhancing radiation resistance while improving the winding pack current density and coil performance. The major radius for the NSTX/NSTX-Upgrade (reference for compact ST) is 0.854/0.934 meter, and 4.8 meters for FNSF. The magnetic field for NSTX/NSTX-U at the plasma center is 0.6/1 Tesla and 9 Tesla for FNSF. The inner diameter of the central solenoid coil is 0.2/0.4 meter for NSTX/NSTX-U and 1.2 meters for FNSF. The current charging and discharging behavior of the prototype solenoids was investigated to quantify performance advantages of a simplified coil fabrication without error-prone vacuum pressure impregnation (VPI) for the removal of epoxy organic insulation. Scalability of the no insulation concept for fusion can be addressed via engineered coating for novel insulation on contact resistance or intra-layer no insulations. Radiation resistance and coil winding efficiency were significantly improved in the no insulation coils for next step compact fusion reactors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetized neutral 2SC color superconductivity and possible origin of the inner magnetic field of magnetars

In this paper, the neutral 2SC phase of color superconductivity is investigated in the presence of a magnetic field and for diquark coupling constants and baryonic densities that are expected to characterize neutron stars. Specifically, the behavior of the charged gluons Meissner masses is investigated in the parameter region of interest, taking into account, in addition, the contribution of a rotated magnetic field. It is found that up to moderately high diquark coupling constants the mentioned Meissner masses become tachyonic independently of the applied magnetic-field amplitude, hence signalizing the chromomagnetic instability of this phase. To remove the instability, the restructuring of the system ground state is proposed, which now will be formed by vortices of the rotated charged gluons. These vortices boost the applied magnetic field, having the most significant increase for relatively low applied magnetic fields. Finally, considering that with the stellar rotational frequency observed for magnetars a field of the order of 10 8 G can be generated by dynamo effect, we show that by the boosting effect just described the field can be amplified to 10 17 G that is in the range of inner core fields expected for magnetars. Thus, we conclude that the described mechanism could be the one responsible for the large fields characterizing magnetars if the cores of these compact objects are formed by neutral 2SC matter. Published by the American Physical Society 2024

Yuan, Shuai↗
DOE OSTI2022

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-assemble into long-range ordered crystalline and quasicrystalline phases, but insulating organic surface ligands prevent the development of collective electronic states in ordered nanocrystal assemblies. We reversibly self-assembled colloidal nanocrystals of gold, platinum, nickel, lead sulfide, and lead selenide with conductive inorganic ligands into supercrystals exhibiting optical and electronic properties consistent with strong electronic coupling between the constituent nanocrystals. The phase behavior of charge-stabilized nanocrystals can be rationalized and navigated with phase diagrams computed for particles interacting through short-range attractive potentials. By finely tuning interparticle interactions, the assembly was directed either through one-step nucleation or nonclassical two-step nucleation pathways. In the latter case, the nucleation was preceded by the formation of two metastable colloidal fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗