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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Advanced Fabrication Techniques of Metal Hydrides for Science and Technology Applications (Abbreviated Final Report)

Lithium Hydride (LiH) atomic properties make it an excellent candidate for thermal energy storage, hydrogen storage, and nuclear reactor technology. High Energy Density (HED) experiments on LiH at the National Ignition Facility (NIF) can also provide critical Equation of State (EOS) and Hugoniot data. Density requirements for LiH vary per application and therefore physical and structural requirements for LiH are non-uniform. Historical production of LiH relies on casting processesthat are limited by density and grain-size control, which leads to unfavorable machinable characteristics. LiH manufacturing is further hindered due to its chemical reactivity and propensity to readily react with moisture. This work aimed at exploring advanced fabrication techniques for LiH such as 1) uniaxial powder pressing methods and 2) laser powder bed fusion (L-PBF) additive manufacturing. Uniaxial powder compaction offers advantageous tailorable mechanical and physical properties via density control, and L-PBF can produce net-shaped complex parts with unique microstructure. Uniaxial pressing proved successful in readily producing LiH with density control.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced Fabrication Techniques of Metal Hydrides for Science and Technology Applications (Full Technical Report)

Lithium Hydride (LiH) atomic properties make it an excellent candidate for thermal energy storage, hydrogen storage, and nuclear reactor technology. High Energy Density (HED) experiments on LiH at the National Ignition Facility (NIF) can also provide critical Equation of State (EOS) and Hugoniot data. Density requirements for LiH vary per application and therefore physical and structural requirements for LiH are non-uniform. Historical production of LiH relies on casting processes that are limited by density and grain-size control, which leads to unfavorable machinable characteristics. LiH manufacturing is further hindered due to its chemical reactivity and propensity to readily react with moisture. This work aimed at exploring advanced fabrication techniques for LiH such as 1) uniaxial powder pressing methods and 2) laser powder bed fusion (L-PBF) additive manufacturing. Uniaxial powder compaction offers advantageous tailorable mechanical and physical properties via density control, and L-PBF can produce net-shaped complex parts with unique microstructure. Uniaxial pressing proved successful in readily producing LiH with density control.

36 MATERIALS SCIENCE↗
NASA NTRS1972

MORSE Monte Carlo shielding calculations for the zirconium hydride reference reactor

Verification of DOT-SPACETRAN transport calculations of a lithium hydride and tungsten shield for a SNAP reactor was performed using the MORSE (Monte Carlo) code. Transport of both neutrons and gamma rays was considered. Importance sampling was utilized in the MORSE calculations. Several quantities internal to the shield, as well as dose at several points outside of the configuration, were in satisfactory agreement with the DOT calculations of the same.

Burgart, C. E.↗
DOE OSTI2021

Efficient and Safe Hydrogen Refueling of Fuel Cell Vehicles from an Emergency Chemical Hydride Storage Source

Zero-emissions hydrogen fuel cell electrical vehicles (FCEVs) have become more popular in recent years. However, the limited availability of hydrogen fueling stations is considered a critical barrier to sustainable adoption of hydrogen FCEV. To enable the widespread deployment and commercialization of hydrogen FCEV, the availability of hydrogen refueling stations needs to improve. One of the consequences of the lack of hydrogen refueling infrastructure is that consumers can suffer from “range anxiety”, meaning consumers would get anxious of running out of fuel during long-distance trip [4]. A practical solution is to provide a compact emergency hydrogen refueler that can be used if the consumer runs out of hydrogen before reaching the nearest hydrogen refueling station. A safe, compact, and user-friendly hydrogen refueler would give consumers the flexibility they need to feel comfortable using their hydrogen FCEV when planning a long-distance trip. Offering this product would alleviate range anxiety, and it would make Hydrogen FCEV a more attractive alternative to gasoline vehicles. The emergency hydrogen refueler consists of a lithium hydride bed that reacts with liquid water to produce hydrogen gas and lithium hydroxide.

08 HYDROGEN↗
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

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

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗
DOE OSTI2019

Moisture Corrosion of LiH: A Kinetic Investigation by DRIFT Spectroscopy

Lithium hydride (LiH) is a unique, ionic compound with applications in a variety of industries. Unfortunately, LiH is very reactive toward H 2 O even at ppm levels, forming oxide (Li 2 O) and hydroxide (LiOH) corrosion layers while outgassing H 2 . An effective means to eliminate unwanted outgassing is vacuum-heating to convert LiOH into Li 2 O, although subsequent re-exposure to moisture during transport/handling reconverts some Li 2 O back to LiOH. A corrosion growth model for previously vacuum-baked LiH is necessary for long-term prediction of the hydrolysis of LiH. In this work, a para-linear hydroxide corrosion growth model is proposed for the reaction of previously vacuum-baked LiH samples with moisture. This model, composed of two competing diffusion reaction fronts at the LiOH/Li 2 O and Li 2 O/LiH interfaces, is validated experimentally by subjecting a previously vacuum-baked polycrystalline LiH sample to 35 ppm of H 2 O at room temperature while monitoring the corrosion growth as a function of time with diffuse-reflectance infrared Fourier transform (DRIFT) spectroscopy. The para-linear growth model for the hydrolysis of previously vacuum-baked LiH proposed in this report can also serve as a template for the hydrolysis of other hygroscopic oxides grown on metal or metal hydride substrates.

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

A Comparison of Exact and Model Exchange–Correlation Potentials for Molecules

Accurate exchange–correlation (XC) potentials for three-dimensional systems–via solution of the inverse density functional theory (DFT) problem–are now available to test the quality of DFT approximations. Herein, the exact XC potential for seven molecules–dihydrogen at four different bond-lengths, lithium hydride, water, and ortho-benzyne–are computed from full configuration interaction reference densities. These are compared to model XC potentials from nonlocal (B3LYP, HSE06, SCAN0, and M08-HX) and semilocal/local (SCAN, PBE, and PW92) XC functionals. Whereas for most systems, relative errors in the ground-state densities are O(10 –3 –10 –2 ) , the model XC potentials have much higher errors of O(10 –1 –10 0 ) . Among the model XC functionals, SCAN0 offers the best agreement with the exact XC potential, underlining the significance of satisfying exact conditions as well as including nonlocal effects in XC functionals. This work indicates that tests against the exact XC potential will provide a promising new direction for building more accurate XC functionals for DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Transverse emittance reduction in muon beams by ionization cooling

Accelerated muon beams have been considered for the next-generation studies of high-energy lepton–antilepton collisions and neutrino oscillations. However, high-brightness muon beams have not yet been produced. The main challenge for muon acceleration and storage stems from the large phase-space volume occupied by the beam, derived from the production mechanism of muons through the decay of pions. The phase-space volume of the muon beam can be decreased through ionization cooling. Here we show that ionization cooling leads to a reduction in the transverse emittance of muon beams that traverse lithium hydride or liquid hydrogen absorbers in the Muon Ionization Cooling Experiment. Our results represent a substantial advance towards the realization of muon-based facilities that could operate at the energy and intensity frontiers.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

LiH formation and its impact on Li batteries revealed by cryogenic electron microscopy

Little is known about how evolved hydrogen affects the cycling of Li batteries. Hypotheses include the formation of LiH in the solid-electrolyte interphase (SEI) and dendritic growth of LiH. Here, we discover that LiH formation in Li batteries likely follows a different pathway: Hydrogen evolved during cycling reacts to nucleate and grow LiH within already deposited Li metal, consuming active Li. We provide the evidence that LiH formed in Li batteries electrically isolates active Li from the current collector that degrades battery capacity. We detect the coexistence of Li metal and LiH also on graphite and silicon anodes, showing that LiH forms in most Li battery anode chemistries. Last, we find that LiH has its own SEI layer that is chemically and structurally distinct from the SEI on Li metal. Our results highlight the formation mechanism and chemical origins of LiH, providing critical insight into how to prevent its formation.

25 ENERGY STORAGE↗
NASA NTRS1973

S8DR shield examination

The SNAP 8 developmental reactor lithium hydride shield was examined after being irradiated for over 7000 hours at relatively low temperature. A crack was located in the seam weld of the containment vessel, probably the result of hot short cracking under thermal stress. The LiH was visually examined at two locations and its appearance was typical of low temperature irradiated LiH. The adherence of the chrome oxide emittance coating was found to be excellent.

Mason, D. G.↗
NASA NTRS1977

Radiation protection design considerations for man in geosynchronous orbits

A description is presented of preliminary studies which have been carried out to identify design requirements and mission constraints imposed by the geosynchronous radiation environment. The radiation species of dominant impact are the trapped electrons and solar flare particles. The criterion used in the conducted shielding design analysis has been to limit the skin dose to 100 rems for 3 months. The analysis included the optimization of an electron/bremsstrahlung shield for residence within the vehicle, the minimization of the dose received in extravehicular activity, and the calculation of special shield requirements for solar flares. An investigation was conducted of the potential benefits accruing from a three-layered composite shield with part of the aluminum layer replaced with a lower atomic number material. The materials considered were polyethylene, carbon, beryllium, and lithium hydride.

Rossi, M. L.↗
NASA NTRS1991

Radiation protection for human missions to the Moon and Mars

Radiation protection assessments are performed for advanced Lunar and Mars manned missions. The Langley cosmic ray transport code and the nucleon transport code are used to quantify the transport and attenuation of galactic cosmic rays and solar proton flares through various shielding media. Galactic cosmic radiation at solar maximum and minimum, as well as various flare scenarios are considered. Propagation data for water, aluminum, liquid hydrogen, lithium hydride, lead, and lunar and Martian regolith (soil) are included. Shield thickness and shield mass estimates required to maintain incurred doses below 30 day and annual limits (as set for Space Station Freedom and used as a guide for space exploration) are determined for simple geometry transfer vehicles. On the surface of Mars, dose estimates are presented for crews with their only protection being the carbon dioxide atmosphere and for crews protected by shielding provided by Martian regolith for a candidate habitat.

Simonsen, Lisa C.↗
NASA NTRS1992

Environmental fatigue of an Al-Li-Cu alloy. Part 2: Microscopic hydrogen cracking processes

Based on a fractographic analysis of fatigue crack propagation (FCP) in Al-Li-Cu alloy 2090 stressed in a variety of inert and embrittling environments, microscopic crack paths are identified and correlated with intrinsic da/dN-delta K kinetics. FCP rates in 2090 are accelerated by hydrogen producing environments (pure water vapor, moist air, and aqueous NaCl), as defined in Part 1. For these cases, subgrain boundary fatigue cracking (SGC) dominates for delta K values where the crack tip process zone, a significant fraction of the cyclic plastic zone, is sufficiently large to envelop 5 micron subgrains in the unrecrystallized microstructure. SGC may be due to strong hydrogen trapping at T1 precipitates concentrated at sub-boundaries. At low delta K, the plastic zone diameter is smaller than the subgrain size and FCP progresses along (100) planes due to either local lattice decohesion or aluminum-lithium hydride cracking. For inert environments (vacuum, helium, and oxygen), or at high delta K where the hydrogen effect on da/dN is small, FCP is along (111) slip planes; this mode does not transition with increasing delta K and plastic zone size. The SGC and (100) crystallographic cracking modes, and the governing influence of the crack tip process zone volume (delta K), support hydrogen embrittlement rather than a surface film rupture and anodic dissolution mechanism for environmental FCP. Multi-sloped log da/dN-log delta K behavior is produced by changes in process zone hydrogen-microstructure interactions, and not by purely micromechanical-microstructure interactions, in contradiction to microstructural distance-based fatigue models.

Robert S Piascik↗
NASA NTRS1991

Shielding analysis for a manned Mars rover powered by an SP-100 type reactor

Shield design is one of the most crucial tasks in the integration of a nuclear reactor power system to a manned Mars rover. A multilayered W and LiH shield is found to minimize the shield mass and satisfy the dose rate limit of 30 rem/y to the rover crew. The effect on dose rate of tungsten layers thicknesses and position within the lithium hydride shields is investigated. Due to the large cross section for the W (n,gamma) reaction, secondary gammas become a significant radiation source. The man-rated shield mass for the Mars rover vehicle is correlated to the reactor thermal power. The correlation fits to within 9 percent of the calculated shield mass and results in an uncertainty of below 4 percent in the overall rover mass. The shield mass varied from 8600 kg to 20580 kg for a reactor thermal power of 100 to 1000 kW(t), respectively.

Morley, Nicholas J.↗