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Results for “Energy levels & level densities”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Characterization of Mn-doped In(1-x)Ga(x)As(y)P(1-y) grown by LPEE

Mn-doped In(1-x)Ga(x)As(y)P(1-y) epilayers lattice matched to InP substrate have been grown by the liquid phase electroepitaxial (LPEE) technique. The variation of growth velocity of the epilayers with current density and the doping characteristics of Mn in the epilayer has been studied. The temperature dependence of the hole concentration and the mobility has been analyzed to determine the donor and acceptor densities, thermal activation energy of the level associated with Mn and the dominant scattering mechanisms that limit the hole mobility. The photoluminescence spectra of the doped epilayers are examined at 10 K as a function of the excitation level.

Iyer, Shanthi N.↗
NASA NTRS1993

A method for continuous monitoring of the Ground Reaction Force during daily activity

Theoretical models and experimental studies of bone remodeling have identified peak cyclic force levels (or cyclic tissue strain energy density), number of daily loading cycles, and load (strain) rate as possible contributors to bone modeling and remodeling stimulus. To test our theoretical model and further investigate the influence of mechanical forces on bone density, we have focused on the calcaneus as a model site loaded by calcaneal surface tractions which are predominantly determined by the magnitude of the external ground reaction force (GRF).

Whalen, Robert↗
DOE OSTI2023

Quantifying Charge Carrier Localization in PBTTT Using Thermoelectric and Spectroscopic Techniques

Chemically doped poly[2,5-bis(3-alkylthiophen-2-yl)thieno[3,2- b ]thiophene] (PBTTT) shows promise for many organic electronic applications, but rationalizing its charge transport properties is challenging because conjugated polymers are inhomogeneous, with convoluted optical and solid-state transport properties. Herein, we use the semilocalized transport (SLoT) model to quantify how the charge transport properties of PBTTT change as a function of iron(III) chloride (FeCl 3 ) doping level. We use the SLoT model to calculate fundamental transport parameters, including the carrier density needed for metal-like electrical conductivities and the position of the Fermi energy level with respect to the transport edge. We then contextualize these parameters with other polymer-dopant systems and previous PBTTT reports. Additionally, we use grazing incidence wide-angle X-ray scattering and spectroscopic ellipsometry techniques to better characterize inhomogeneity in PBTTT. Our analyses indicate that PBTTT obtains high electrical conductivities due to its quickly rising reduced Fermi energy level, and this rise is afforded by its locally high carrier densities in highly ordered microdomains. Ultimately, this report sets a benchmark for comparing transport properties across polymer-dopant-processing systems.

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

Improved first-principles equation-of-state table of deuterium for high-energy-density applications

Here, we present a first-principles equation-of-state (EOS) table of deuterium aimed at improving the previously established first-principles equation-of-state table (FPEOS). The EOS table presented here, referred to as iFPEOS, introduces (1) a universal density functional theory (DFT) treatment of all density and temperature conditions, (2) a fully consistent treatment of exchange-correlation (XC) thermal effects across the entire range of temperatures covered, and (3) quantum treatment of ions. Based on ab initio molecular dynamics driven by thermal density functional theory, iFPEOS includes density points in the range 1×10 –3 $\leqslant$ ρ $\leqslant$ 1.6×10 3 g/cm 3 and temperature points in the range 800 K $\leqslant$ T $\leqslant$ 256 MK, thus covering the challenging warm dense matter (WDM) regime. For an improved description of the electronic structure, iFPEOS employs an advanced free-energy XC density functional with explicit temperature dependence, which is at the metageneralized gradient approximation level of DFT. We use the latest orbital-free free-energy density functional for the high-temperature regime where it shows excellent agreement with standard Mermin-Kohn-Sham DFT. For quantum treatment of ions we use path-integral molecular dynamics in order to take into account nuclear quantum effects. Results are compared to other EOS models and most recent experimental measurements of deuterium properties such as the molecular-toatomic fluid transition, the principal and reshock Hugoniot, and sound speed. We find that iFPEOS provides an improved agreement with experimental data compared to other first-principles EOS models in the WDM regime for pressures up to 200 GPa and temperatures up to 60 000 K. For higher pressures and temperatures, however, iFPEOS is in agreement with other models in predicting lower compressibility and higher sound speed along the Hugoniot, compared to experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Image-enhanced bipolaron formation at organic semiconductor/electrode interfaces

We explore the image charge interaction for organic semiconductor bipolarons near a conducting interface and find that the cross term between one of the constituent charges and the image of its neighbor stabilizes the bipolaron by up to ~0.3 eV, dramatically increasing the concentration of this species near the interface. Using density functional theory calculations for the common hole transport molecule N,N'-bis(3-methylphenyl)- N,N'-diphenylbenzidine, we validate a simple point charge description of this effect and incorporate it within an interface energy level alignment model to predict the density of polarons and bipolarons near the interface. We find that the image effect greatly enhances bipolaron formation in the first few monolayers, leading to the expectation that bipolarons account for more than 1% of the total interface charge in many cases of practical interest. Furthermore, this result reinforces the notion that bipolarons are robust near the contacts of many organic semiconductor devices and thus helps to rationalize their involvement in the phenomenon of unipolar organic magnetoresistance.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Atomic data for S IV and solar observations of the 3x/2/3p /2/P-3s3p/2/ /4/P multiplet

High resolution observations of intersystem lines of S IV near 1400 A are available from Skylab. These lines are potentially useful as density diagnostics for the solar atmosphere. Energy levels, transition probabilities and collision strengths have, therefore, been calculated for S IV, including the configurations 3x(2)3p, 3s3p(2), and 3s(2)3d. Line intensities and level populations have been calculated as a function of electron density. The calculated population of the 3s3p(2) (4)P(5/2) level is found to reach a pseudo-Boltzmann equilibrium at a density which is four times higher than is inferred from solar spectra and level population calculations of lighter ions such as O IV.

Bhatia, A. K.↗
DOE OSTI2022

Developing an In-situ Formed Dynamic Protection Layer to Mitigate Lithium Interface Shifting: Preventing Dendrite Formation on Metallic Lithium Surface to Facilitate Long Cycle Life of Lithium Solid-State Batteries

After extensive research on various system, a fully lithiated Si anode material (Li 3.75 Si) was synthesized. The high energy density, long cycle life anode demonstrated no apparent dendrite growth in an all-solid-state Li battery. A flexible solid-state electrolyte film with a thickness less than 50 μm was developed. All-solid-state Li full batteries were built and tested with NMC811, organic, organosulfide and sulfur cathode. Energy density of 1140 Wh/Kg at material level and 376 Wh/Kg at electrode level were demonstrated for over 500 cycles and with no apparent dendrite formation on the Li anode.

25 ENERGY STORAGE↗
DOE OSTI2022

Proton-Mediated and Ir-Catalyzed Iron/Iron-Oxide Redox Kinetics for Enhanced Rechargeability and Durability of Solid Oxide Iron–Air Battery

Long duration energy storage (LDES) is an economically attractive approach to accelerating clean renewable energy deployment. The newly emerged solid oxide iron–air battery (SOIAB) is intrinsically suited for LDES applications due to its excellent low-rate performance (high-capacity with high efficiency) and use of low-cost and sustainable materials. However, rechargeability and durability of SOIAB are critically limited by the slow kinetics in iron/iron-oxide redox couples. Here the use of combined proton-conducting BaZr 0.4 Ce 0.4 Y 0.1 Yb 0.1 O 3 (BZC4YYb) and reduction-promoting catalyst Ir to address the kinetic issues, is reported. It is shown that, benefiting from the facilitated H + diffusion and boosted FeOx-reduction kinetics, the battery operated under 550 °C, 50% Fe-utilization and 0.2 C, exhibits a discharge specific energy density of 601.9 Wh kg –1 -Fe with a round-trip efficiency (RTE) of 82.9% for 250 h of a cycle duration of 2.5 h. Under 500 °C, 50% Fe-utilization and 0.2 C, the same battery exhibits 520 Wh kg –1 -Fe discharge energy density with an RTE of 61.8% for 500 h. This level of energy storage performance promises that SOIAB is a strong candidate for LDES applications.

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

Strain-retardant coherent perovskite phase stabilized Ni-rich cathode

The use of state-of-the-art Ni-rich layered oxides (LiNi x Co y Mn 1-x-y O 2 , x > 0.5) as the cathode material for lithium-ion batteries can push the energy and power density to a higher level than is currently available. However, volume variation associated with anisotropic lattice strain and stress that is being developed during lithium (de) intercalation induces severe structural instability and electrochemical decay of the cathode materials, which is amplified further when the battery is operating at a high voltage (above 4.5 V), which is essential for unlocking its high energy. Even after much effort by the research community, an intrinsic strain-retardant method for directly alleviating the continuous accumulation of lattice strain remains elusive. By introducing a coherent perovskite phase into the layered structure functioning as a ‘rivet’, we significantly mitigate the pernicious structural evolutions by a pinning effect. The lattice strain evolution in every single cycle is markedly reduced by nearly 70% when compared with conventional materials, which significantly enhances morphological integrity leading to a notable improvement in battery cyclability. This strain-retardant approach broadens the perspective for lattice engineering to release the strain raised from lithium (de)intercalation and paves the way for the development of high-energy-density cathodes with long durability.

25 ENERGY STORAGE↗
DOE OSTI2021

Depth-resolved cathodoluminescence and surface photovoltage spectroscopies of gallium vacancies in β-Ga 2 O 3 with neutron irradiation and forming gas anneals

The gallium vacancy is one of the dominant native point defects in β-Ga 2 O 3 , one that, together with its complexes, can have a major effect on free carrier densities and transport in this wide bandgap semiconductor. We used a combination of depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to identify the optical and energy-level properties of these defects as well as how their defect densities and spatial distributions vary with neutron irradiation and temperature-dependent-forming gas anneals. These studies reveal optical signatures that align closely with theoretical energy-level predictions. Likewise, our optical techniques reveal variations in these defect densities that are consistent with hydrogen passivation of gallium vacancies as a function of temperature and depth from the free Ga 2 O 3 surface. These techniques can help guide the understanding and control of dominant native point defects in Ga 2 O 3 .

42 ENGINEERING↗
DOE OSTI2026

Deciphering the Dynamic Balance Between Solvation Strength and Polysulfides Reaction Heterogeneity in Practical Lithium‐Sulfur Batteries

Achieving stable interfacial chemistry in lithium–sulfur batteries under practical conditions remains a key barrier to commercialization. Here, we demonstrate that interfacial dynamics can be effectively regulated by coupling solvation-power control with intrinsic heterogeneity of sulfur redox chemistry through the introduction of a weakly solvating fluorinated cosolvent, LIB 1200ET (1200ET). Compared with conventional fluorinated ethers, 1200ET efficiently shifts Li + solvation environment toward a more non-coordinated configuration at low volume fractions, enabling substantial solvation modulation without significantly impairing sulfur redox kinetics. This solvation transition weakens Li + –solvent interactions while strengthening Li + –anion and Li + –lithium polysulfide (LPS) coordination, suppressing LPS solubility and promoting reconstruction of solid–electrolyte interphase (SEI). Regulated LPS chemistry, together with 1200ET, leads to formation of a S 4+ -rich, LiF-reinforced SEI with enhanced ionic conductivity and mechanical robustness. Spatially resolved sulfur K-edge X-ray absorption spectroscopy on pouch cells reveals pronounced current-density-dependent chemical heterogeneity, distinguishing kinetically dominated and solvation-controlled regions. Under practical conditions (3.7 mg cm −2 sulfur loading, E/S = 6 µL mg −1 ), a single-layer pouch cell delivers 527 mAh g −1 over 200 cycles at C/3, while an Ah-level multilayer pouch cell achieves an energy density of 358 Wh kg −1 . These results establish non-coordinating cosolvent-driven solvation engineering as a scalable strategy for practical Li–S batteries.

36 MATERIALS SCIENCE↗
NASA NTRS1978

A continuously pulsed copper halide laser with a cable-capacitor Blumlein discharge circuit

Experimental characteristics of a continuously pulsed copper halide laser with a cable-capacitor Blumlein discharge circuit are reported. Quartz laser tubes 1 m in length and 1.5 and 2.5 cm in diameter were employed to study the effects of the electrical circuit, lasant, and buffer gas on laser performance. Measured properties of the Blumlein circuit are compared with an analytic solution for an idealized circuit. Both CuCl and CuBr with neon and helium buffer gas were studied. A maximum average power of 12.5 W was obtained with a 1.5 nF capacitor charged to 8 kV and discharged at 31 kHz with CuCl and neon buffer gas at 0.7 kPa in a 2.5-cm-diam tube. A maximum efficiency of 0.72 percent was obtained at 9 W average power. Measurements of the radial distribution of the power in the laser beam and the variation of laser power at 510.6 and 578.2 nm with halide vapor density are also reported. Double and continuously pulsed laser characteristics are compared, and the role of copper metastable level atoms in limiting the laser pulse energy density is discussed.

Nerheim, N. M.↗
DOE OSTI2025

Precise Synthesis of 4.75 V-Tolerant LiCoO 2 with Homogeneous Delithiation and Reduced Internal Strain

The rapid advancements in 3C electronic devices necessitate an increase in the charge cutoff voltage of LiCoO 2 to unlock a higher energy density that surpasses the currently available levels. However, the structural devastation and electrochemical decay of LiCoO 2 are significantly exacerbated, particularly at ≥4.5 V, due to the stress concentration caused by more severe lattice expansion and shrinkage, coupled with heterogeneous Li + intercalation/deintercalation reactions. Herein, employing the molten-salt synthesis technique, we propose a universal morphology-shaping strategy to attain bulk reaction homogeneity and reduce internal strains, even at extremely high charge voltages. The newly designed flattened polygon prismlike LiCoO 2 (P-LCO) particle, featuring a regular symmetrical arrangement along the c-axis, demonstrates a more homogeneous Li + extraction/insertion reaction, which results in a restrained transformation to detrimental O1 phase and reduced variation in lattice volume throughout the (de)lithiation processes. This benefits the mitigation of the local stress accumulation misfit dislocations and particle cracking, ultimately maintaining the mechanical stability of the cathode. Consequently, P-LCO is capable of breaking the voltage ceiling and exhibits exceptional long-term cycling capability at an ultrahigh voltage of 4.75 V. In conclusion, this work offers a brand-new perspective for the rational design of cathode morphology to address capacity deterioration caused by inhomogeneous delithiation and internal strain, thus inspiring the development of high-energy-density cathodes with improved durability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Opportunities and Challenges of High-Energy Lithium Metal Batteries for Electric Vehicle Applications

Lithium metal batteries have great advantages over state-of-the-art lithium ion batteries in terms of energy density and cost, which present huge opportunities for long-range and low-cost electric vehicles in the future. However, the automotive industry has critical requirements on specific characteristics of battery cells, including but not limited to cycle life, working temperature range, fast discharge–charge capability, volume change, safety, and so on. In this Focus Review, we discuss both the cell- and system-level requirements and challenges of high-energy-density lithium metal batteries for future electrical vehicle applications and highlight some recent key progress in these aspects. Furthermore, our main objective is to identify key strategies on how to solve these challenges and inspire more research and development effort to accelerate the practical applications of lithium metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Multilayer Electrodes with Metalized Polymer Current Collector for High-Energy Lithium-Ion Batteries with Extreme-Fast-Charging Capability

The pursuit of batteries capable of extreme fast charging (XFC), that also satisfy high energy and safety criteria, poses a significant challenge to current lithium-ion battery technologies. Additionally, the increasing demand for aluminum (Al) and copper (Cu) in electrification, and vehicle light weighting is driving these metals towards near-critical status in the medium term. This study introduced metalized polymer films by depositing an Al or Cu thin layer onto two sides of a polyethylene terephthalate (PET) film – named mPET/Al and mPET/Cu, as lightweight, cost-effective alternatives to traditional metal current collectors in LIBs. We have utilized current collectors that significantly reduce weight (by 73%), thickness (by 33%), and cost (by 85%) compared to traditional metal foil counterparts. We conducted an extensive evaluation of their mechanical and electrical properties, including in-plane and through-plane resistivities, affirming their suitability for the roll-to-roll battery manufacturing process. Additionally, a novel XFC testing protocol was employed to thoroughly assess the cells' (both half and full-cell) performance across various C-rates and under long-term tests. These advancements have the potential to enhance energy density to 280 Wh/kg at the electrode level under 10-minute charging at 6C. Through testing, including a novel XFC protocol across various C-rates and long-term cycling (up to 1000 cycles) in different cell configurations, we have demonstrated the superior performance of these metalized polymer films. Notably, mPET/Cu and mPET/Al foils exhibited comparable capacities to conventional cells under XFC, with the mPET cells showing a 27% improvement in energy density at 6C and maintaining significant energy density after 1000 cycles. This study underscored the potential of mPET foils to revolutionize the roll-to-roll battery manufacturing process and significantly advance the performance metrics of LIBs in EV applications. Moreover, our results suggest that there is potential to enhance the performance of mPET foils, especially mPET/Al, by optimizing the manufacturing process to achieve higher conductivity.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Semi-classical approximation description of static properties of nuclei

In this report, we present recent development in semi-classical description of static properties of nuclei. By employing the Wigner transform, we derive simple semiclassical approximations for evaluating properties of nuclear system. We present results of calculations of static properties, using the energy density functional associated with Skyrme effective nucleon–nucleon interaction. In particular, we consider properties of the Wigner distribution function, line of beta stability, Coulomb and symmetry energies, deformation energies, equation of state, nuclear radii, and single-particle level density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2011

Energy Storage Technology Development for Space Exploration

The National Aeronautics and Space Administration is developing battery and fuel cell technology to meet the expected energy storage needs of human exploration systems. Improving battery performance and safety for human missions enhances a number of exploration systems, including un-tethered extravehicular activity suits and transportation systems including landers and rovers. Similarly, improved fuel cell and electrolyzer systems can reduce mass and increase the reliability of electrical power, oxygen, and water generation for crewed vehicles, depots and outposts. To achieve this, NASA is developing non-flow-through proton-exchange-membrane fuel cell stacks, and electrolyzers coupled with low permeability membranes for high pressure operation. The primary advantage of this technology set is the reduction of ancillary parts in the balance-of-plant fewer pumps, separators and related components should result in fewer failure modes and hence a higher probability of achieving very reliable operation, and reduced parasitic power losses enable smaller reactant tanks and therefore systems with lower mass and volume. Key accomplishments over the past year include the fabrication and testing of several robust, small-scale non-flow-through fuel cell stacks that have demonstrated proof-of-concept. NASA is also developing advanced lithium-ion battery cells, targeting cell-level safety and very high specific energy and energy density. Key accomplishments include the development of silicon composite anodes, lithiatedmixed- metal-oxide cathodes, low-flammability electrolytes, and cell-incorporated safety devices that promise to substantially improve battery performance while providing a high level of safety.

Mercer, Carolyn R.↗
DOE OSTI2025

Density Functional Tight Binding Insights into Plasmonic Silver–Platinum Nanoparticles and Alloys for Enhanced Photocatalysis

Developing accurate and efficient Slater-Koster (SK) tight-binding parameter sets is essential for quantum plasmonic studies of alloyed metal nanoparticles, as conventional time dependent density functional theory (TD-DFT) calculations are computationally prohibitive for larger clusters. In this work, we develop and validate density functional tight binding (DFTB) parameter sets for both ground state (GS-SK) and excited state (ES-SK) calculations to study the structural, electronic, and optical properties of silver (Ag), platinum (Pt), and Ag–Pt nanoalloys. Our investigation of the ground state properties demonstrates that the GS-SK parameters enable DFTB to closely reproduce the electronic structures of platinum clusters with diverse sizes and geometries – showing qualitative agreement with DFT for density of states (DOS) profiles and energy levels. The ES-SK parameters accurately describe excited-state properties compared to TD-DFT reference calculations, including the broad, featureless absorption profiles of Pt that are dominated by interband transitions. Using the ES-SK parameters within a real-time TD-DFTB framework, we compute size-dependent optical absorption spectra of Ag, Pt and Ag-Pt nanocubes containing up to 1099 atoms (size ∼4.18 nm). A detailed study of Ag–Pt and Pt-Ag core–shell nanoparticles shows quenching of the Ag plasmon resonance even at monolayer coverage for Ag-Pt, but not for Pt-Ag. We also show how to define submonolayer Ag-core Pt-shell cubic structures that have similar optical properties to those generated experimentally for much larger particles, which offers potential for describing plasmon-enhanced photocatalysis. Collectively, the GS-SK and ES-SK parameter sets provide an accurate, computationally efficient approach for modeling the complex optical and electronic behavior of noble–transition metal nanostructures and their alloys.

SPR↗