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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ionization disequilibrium in K- and L-shell ions

Time-gated Sc K-shell and Ge L-shell spectra are presented from a range of characterized thermodynamic states spanning ion densities of 1019–1020cm−3 and plasma temperatures around 2000 eV. For the higher densities studied and temperatures from 1000 to 3000 eV, the Sc and Ge x-ray emission spectra are consistent with steady-state calculations from the modern atomic kinetics model SCRAM. At the lower ion densities achieved through plasma expansion, however, the model calculations require a higher plasma temperature to reproduce the observed Ge spectrum. We attribute this to ionization disequilibrium of the Sc because the ionization time scales exceed the hydrodynamic timescale when the inferred temperatures diverge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Atomic-Level, Energy-Conversion Heat Transfer

Abstract Heat is stored in quanta of kinetic and potential energies in matter. The temperature represents the equilibrium and excited occupation (boson) of these energy conditions. Temporal and spatial temperature variations and heat transfer are associated with the kinetics of these equilibrium excitations. During energy-conversion (between electron and phonon systems), the occupancies deviate from equilibria, while holding atomic-scale, inelastic spectral energy transfer kinetics. Heat transfer physics reaches nonequilibrium energy excitations and kinetics among the principal carriers, phonon, electron (and holes and ions), fluid particle, and photon. This allows atomic-level tailoring of energetic materials and energy-conversion processes and their efficiencies. For example, modern thermal-electric harvesters have transformed broad-spectrum, high-entropy heat into a narrow spectrum of low-entropy emissions to efficiently generate thermal electricity. Phonoelectricity, in contrast, intervenes before a low-entropy population of nonequilibrium optical phonons becomes a high-entropy heat. In particular, the suggested phonovoltaic cell generates phonoelectricity by employing the nonequilibrium, low-entropy, and elevated temperature optical-phonon produced population—for example, by relaxing electrons, excited by an electric field. A phonovoltaic material has an ultranarrow electronic bandgap, such that the hot optical-phonon population can relax by producing electron-hole pairs (and power) instead of multiple acoustic phonons (and entropy). Examples of these quanta and spectral heat transfer are reviewed, contemplating a prospect for education and research in this field.

Engineering↗
DOE OSTI2024

A New Theoretical Framework for Designing Ion Transport Pathways

The rapid transport of specific ions through matter is critical to energy storage, membrane separations, and health. However, commercial materials resist ion transport, lack specificity, or both, making ion transport costly and ineffective. Inspiration for new material designs can be taken from biology, where membrane transport proteins exert exquisite control over the specificity and rate of ion transport. The challenge in understanding and designing transport pathways is that ions often exchange their hydrating waters for direct contacts with atoms in the transport pathway. Despite intense study over decades, no theory exists to explain local ion binding and transport mechanisms and experiments cannot differentiate reliably between ions and water in binding sites. Here, we developed a new approach, based on quantum methods and extension of the quasi-chemical free energy theory, to understand and design pathways through materials for rapid transport of specific ions. Understanding ion transport mechanisms will significantly advance our nation’s ability to develop cost-effective materials for energy sustainability and therapeutics for health.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Coordinatively and Spatially Coconfining High-Loading Atomic Sb in Sulfur-Rich 2D Carbon Matrix for Fast K + Diffusion and Storage

The atomically dispersed materials promise ultrafast redox kinetics for alkali-ion storage. However, their relatively low mass loading limits their application. In this work, well-dispersed Sb atoms with high-loading of 23.3 wt % anchored in sulfur-rich amorphous carbon-coated reduced graphene oxide matrix (SbSA/C) are prepared by a coordinative and spatial coconfinement methodology including freeze-casting the well-dissolved Sb-chelates (Sb-thioglycolate) within graphene oxide suspension and post heating-treatment. The reduced graphene oxide substrate features open two-dimensional spatial framework for loading atomically dispersive Sb species, and the pyrolyzed Sb-chelates would provide not only massive desirable heteroatoms (S, O) for coordinating the Sb atoms but also in situ pyrolytic carbon for further spatially separating those dispersive atoms. The coordinative and spatial coconfinement engineering also endows the SbSA/C composite with atomic-level Sb atoms against migration and agglomeration during electrochemical K-storage cycling. In situ TEM reveals the uniform potassiation behavior of the SbSA/C without obvious volume change; DFT calculation and electrochemical characterization suggest the significantly lower K-ion diffusion energy barrier. Therefore, on the basis of both the active Sb center and the coordinative heteroatom, the SbSA/C electrode delivers high fast-charging capacity, outstanding rate capability and long-lifespan performance in half/full K-ion batteries (e.g., a stable capacity of 331.3 mA h g –1 is maintained over 1100 cycles at 1.0 A g –1 for half-cell).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enabling 4C Fast Charging of Lithium–Ion Batteries by Coating Graphite with a Solid–State Electrolyte

Enabling fast-charging (≥4C) of lithium-ion batteries is an important challenge to accelerate the adoption of electric vehicles. However, the desire to maximize energy density has driven the use of increasingly thick electrodes, which hinders rate capability. Herein, atomic layer deposition is used to coat a single-ion conducting solid electrolyte (Li 3 BO 3 -Li 2 CO 3 ) onto postcalendered graphite electrodes, forming an artificial solid-electrolyte interphase (SEI). When compared to uncoated control electrodes, the solid electrolyte coating: 1) eliminates natural SEI formation during preconditioning; 2) decreases interphase impedance by >75% compared to the natural SEI; and 3) extends cycle life under 4C charging conditions, enabling retention of 80% capacity after 500 cycles (compared to 12 cycles in the uncoated control) in pouch cells with >3 mAh cm –2 loading. Furthermore, this work demonstrates that 4C charging without Li plating can be achieved through purely interfacial modification without sacrificing energy density and sheds new light on the role of the SEI in Li plating and fast-charge performance.

25 ENERGY STORAGE↗
DOE OSTI2021

Theoretical level energies, radiative lifetimes and transitions in W IX

The atomic states of the W IX (W{sup 8+}) tungsten ion lying below the W{sup 9+} ionisation threshold have been studied theoretically, employing the multiconfiguration Dirac–Hartree–Fock method with configuration interaction. The level electronic structures and their energies are presented. The electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) radiative transitions have been computed in order to calculate the radiative lifetimes of given states. Transition wavelengths, energies, and decay rates are also presented for selected high-intensity E1 transitions. The configuration interaction method was applied to estimate electron correlation effects. The aim of the present research was to fill a lack of atomic data for low-charged tungsten ions, which may be useful in low-temperature plasma diagnostics and may form the base for collisional–radiative modelling of spectra for low-charged tungsten ions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Rational optimization of substituted α–MnO 2 cathode for aqueous zinc–ion battery

Density functional theory (DFT) is utilized to explore the effects of increasing concentrations of vanadium (V) and chromium (Cr) substitution on the discharge of α-MnO 2 cathode in hydrated zinc-ion batteries (ZIBs). During H + -intercalation and Zn 2+ -intercalation, Cr-substitution proves to be more effective than V-substitution in promoting discharge behaviors. Transitioning from Mn 0.875 Cr 0.125 O 2 , Mn 0.75 Cr 0.25 O 2 to Mn 0.625 Cr 0.375 O 2 is found to consistently enhance the discharge voltage, along with improved tunnel structure retention and volume expansion suppression. In comparison, the promoting effect of increasing V-substitution is relatively small at initial discharge stages and leads to degradation at later stages, primarily due to an increased concentration of unstable Mn 2+ ion. The superior effect of Cr-substitution is attributed to the unique atomic and electronic structures of substituted Cr 4+ and reduced Cr 3+ ions during discharge. These ions serve as active electron acceptors to limit the formation of Mn 3+ and Mn 2+ ions, and as anchors to stabilize the α-MnO 2 framework and intercalated H + /Zn 2+ ions, respectively. Finally, our study highlights fine-tuning through substitution to enhance the performance of α-MnO 2 -based cathode materials in ZIBs.

25 ENERGY STORAGE↗
DOE OSTI2023

Nanometer flat blazed x-ray gratings using ion beam figure correction

With the development of nanometer accuracy stitching interferometry, ion beam figuring (IBF) of x-ray mirrors can now be achieved with unprecedented performance. However, the process of producing x-ray diffraction gratings on these surfaces may degrade the figure quality due to process errors introduced during the ruling of the grating grooves. To address this challenge, we have investigated the post-production correction of gratings using IBF, where stitching interferometry is used to provide in-process feedback. A concern with ion beam correction in this case is that ions will induce enough surface mobility of atoms to cause smoothing of the grating structure and degradation of diffraction efficiency. In this study we found however that it is possible to achieve a nanometer-level planarity of the global grating surface with IBF, while preserving the grating structure. The preservation was so good, that we could not detect a change in the diffraction efficiency after ion beam correction. This is of major importance in achieving ultra-high spectral resolution, and the preservation of brightness for coherent x-ray beams.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular dynamics simulations of alkaline earth metal ions binding to DNA reveal ion size and hydration effects

The identity of metal ions surrounding DNA is key to its biological function and materials applications. In this work, we compare atomistic molecular dynamics simulations of double strand DNA (dsDNA) with four alkaline earth metal ions (Mg 2+ , Ca 2+ , Sr 2+ , and Ba 2+ ) to elucidate the physical interactions that govern DNA–ion binding. Simulations accurately model the ion–phosphate distance of Mg 2+ and reproduce ion counting experiments for Ca 2+ , Sr 2+ , and Ba 2+ . Our analysis shows that alkaline earth metal ions prefer to bind at the phosphate backbone compared to the major groove and negligible binding occurs in the minor groove. Larger alkaline earth metal ions with variable first solvation shells (Ca 2+ , Sr 2+ , and Ba 2+ ) show both direct and indirect binding, where indirect binding increases with ion size. Mg 2+ does not fit this trend because the strength of its first solvation shell predicts indirect binding only. Ions bound to the phosphate backbone form fewer contacts per ion compared to the major groove. Within the major groove, metal ions preferentially bind to guanine–cystosine base pairs and form simultaneous contacts with the N7 and O6 atoms of guanine. Overall, we find that the interplay among ion size, DNA–ion interaction, and the size and flexibility of the first solvation shell are key to predicting how alkaline earth metal ions interact with DNA.

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

Reactions of U + with H 2 , D 2 , and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory

The kinetic energy-dependent reactions of the atomic actinide uranium cation (U + ) with H 2 , D 2 , and HD were examined by guided ion beam tandem mass spectrometry. An average 0 K bond dissociation energy of D 0 (U + – H) = 2.48 ± 0.06 eV is obtained by analysis of the endothermic product ion cross sections. Quantum chemistry calculations were performed for comparison with experimental thermochemistry, including high-level CASSCF–CASPT2–RASSI calculations of the spin–orbit corrections. CCSD(T) and the CASSCF levels show excellent agreement with experiment, whereas B3LYP and PBE0 slightly overestimate and the M06 approach badly underestimates the bond energy for UH + . Theory was also used to investigate the electronic structures of the reaction intermediates and potential energy surfaces. The experimental product branching ratio for the reaction of U + with HD indicates that these reactions occur primarily via a direct reaction mechanism, despite the presence of a deep-well for UH 2 + formation according to theory. The reactivity and hydride bond energy for U + are compared with those for transition metal, lanthanide, and actinide cations, and periodic trends are discussed. Furthermore, these comparisons suggest that the 5f electrons on uranium are largely core and uninvolved in the reactive chemistry.

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

Exploration of Defect Dynamics and Color Center Qubit Synthesis with Pulsed Ion Beams

Short-pulse ion beams have been developed in recent years and now enable applications in materials science. A tunable flux of selected ions delivered in pulses of a few nanoseconds can affect the balance of defect formation and dynamic annealing in materials. We report results from color center formation in silicon with pulses of 900 keV protons. G-centers in silicon are near-infrared photon emitters with emerging applications as single-photon sources and for spin-photon qubit integration. G-centers consist of a pair of substitutional carbon atoms and one silicon interstitial atom and are often formed by carbon ion implantation and thermal annealing. Here, we report on G-center formation with proton pulses in silicon samples that already contained carbon, without carbon ion implantation or thermal annealing. The number of G-centers formed per proton increased when we increased the pulse intensity from 6.9 × 10 9 to 7.9 × 10 10 protons/cm 2 /pulse, demonstrating a flux effect on G-center formation efficiency. We observe a G-center ensemble linewidth of 0.1 nm (full width half maximum), narrower than previously reported. Pulsed ion beams can extend the parameter range available for fundamental studies of radiation-induced defects and the formation of color centers for spin-photon qubit applications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Interpreting ion-energy distributions using charge exchange emitted from deeply kinetic field-reversed-configuration plasmas

Energy resolving the atomic hydrogen outflux created within plasmas by charge exchange (CX) of hot plasma ions with cooler hydrogen neutrals is used to infer the ion energy distribution within the plasma, IED p . In high- β plasma with field nulls and ion gyro-radii comparable to the plasma size, the measured ion energy distribution (IED m ) of the CX outflux will depend on the viewing angle and position of the detector. Here, we describe the physics for this, results from a synthetic diagnostic code that contrasts the IED m to the IED p within relatively small and hot field-reversed-configuration plasmas, and how these data can show the presence of magnetic nulls and different orbit classes in the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Effect of Impurities on Radical Formation in Gibbsite Radiolysis

The generation and stabilization of gamma radiation-induced hydrogen atoms in gibbsite (Al(OH)3) nanoplates is directly related to the nature of residual ions from synthetic precursors used, whether nitrates or chlorides. The concentration of hydrogen atoms trapped in the interstitial layers of gibbsite is lower and decays faster in comparison to boehmite (AlOOH), which could affect the waste management of these materials.

Hlushko, Hannah↗
DOE OSTI2024

Radiation damage study of POCO ZXF-5Q graphite for neutrino production targets using 4.5 MeV helium ions

To address the challenges of increased beam power and target survivability associated with next-generation particle production beam lines, high dose, high-energy proton beam conditions are simulated using irradiation from low-energy ion beams. A low-energy ion irradiation study of POCO ZXF-5Q graphite under conditions similar to those of the NuMI NT-02 neutrino production target at the Fermi National Accelerator Laboratory is reported. Helium ion irradiation was performed at 100 ∘ C to a maximum damage level of 0.9 displacements per atom (DPA). Irradiation induced hardening, swelling of the irradiated region, inter-plane lattice expansion, and intraplane lattice contraction with increasing ion fluence was observed using micromechanical (nanoindentation, atomic force microscopy) and electron microscopy (high-resolution imaging, selected area diffraction) characterization. Similar changes were also observed in post irradiation examination of the NT-02 target indicating that ion irradiation can be a valuable tool for estimating radiation damage in proton beam targets. Caution must be exercised though, because the hardening, lattice alteration, and swelling occur to different magnitudes for a given damage level. The observed hardening and embrittlement were greater for ion irradiated graphite. For He ion irradiated samples the lattice spacing changes were smaller at low damage levels (78% less expansion and 71% less contraction at 0.1 DPA) and larger at high damage levels (38% more expansion and 5% more contraction at 0.9 DPA) relative to that observed in the NT-02 target. The magnitude of swelling was 8.5× greater under ion irradiation which is influenced by the differing damage gradients and inclusion of implanted He ions in the region of interest.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Heavy ion irradiation induced failure of gallium nitride high electron mobility transistors: effects of in-situ biasing

Abstract While radiation is known to degrade AlGaN/GaN high-electron-mobility transistors (HEMTs), the question remains on the extent of damage governed by the presence of an electrical field in the device. In this study, we induced displacement damage in HEMTs in both ON and OFF states by irradiating with 2.8 MeV Au 4+ ion to fluence levels ranging from 1.72 × 10 10 to 3.745 × 10 13 ions cm −2 , or 0.001–2 displacement per atom (dpa). Electrical measurement is done in situ , and high-resolution transmission electron microscopy (HRTEM), energy dispersive x-ray (EDX), geometrical phase analysis (GPA), and micro-Raman are performed on the highest fluence of Au 4+ irradiated devices. The selected heavy ion irradiation causes cascade damage in the passivation, AlGaN, and GaN layers and at all associated interfaces. After just 0.1 dpa, the current density in the ON-mode device deteriorates by two orders of magnitude, whereas the OFF-mode device totally ceases to operate. Moreover, six orders of magnitude increase in leakage current and loss of gate control over the 2-dimensional electron gas channel are observed. GPA and Raman analysis reveal strain relaxation after a 2 dpa damage level in devices. Significant defects and intermixing of atoms near AlGaN/GaN interfaces and GaN layer are found from HRTEM and EDX analyses, which can substantially alter device characteristics and result in complete failure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Single Ru(II) Ions on Ceria as a Highly Active Catalyst for Abatement of NO

Atom trapping leads to catalysts with atomically dispersed Ru 1 O 5 sites on (100) facets of ceria, as identified by spectroscopy and DFT calculations. This is a new class of ceria-based materials with Ru properties drastically different from the known M/ceria materials. They show excellent activity in catalytic NO oxidation, a critical step that requires use of large loadings of expensive noble metals in diesel aftertreatment systems. Ru 1 /CeO 2 is stable during continuous cycling, ramping, and cooling as well as the presence of moisture. Furthermore, Ru 1 /CeO 2 shows very high NO x storage properties due to formation of stable Ru–NO complexes as well as a high spill-over rate of NO x onto CeO 2 . Only ~0.05 wt % of Ru is required for excellent NO x storage. Ru 1 O 5 sites exhibit much higher stability during calcination in air/steam up to 750 °C in contrast to RuO 2 nanoparticles. Here we clarify the location of Ru(II) ions on the ceria surface and experimentally identify the mechanism of NO storage and oxidation using DFT calculations and in situ DRIFTS/mass spectroscopy. Moreover, we show excellent reactivity of Ru 1 /CeO 2 for NO reduction by CO at low temperatures: only 0.1–0.5 wt % of Ru is sufficient to achieve high activity. Modulation-excitation in situ infrared and XPS measurements reveal the individual elementary steps of NO reduction by CO on an atomically dispersed Ru ceria catalyst, highlighting unique properties of Ru 1 /CeO 2 and its propensity to form oxygen vacancies/Ce +3 sites that are critical for NO reduction, even at low Ru loadings. Our study highlights the applicability of novel ceria-based single-atom catalysts to NO and CO abatement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗