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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

LASSO for CALPHAD Model Selection Enables Data-Efficient Thermodynamic Modeling: An Application in Thermochemical Hydrogen Production Materials

Phenomenological CALPHAD (CALculation of PHAse Diagrams) models, widely used for multicomponent materials, often contain a considerable number of parameters and require fitting using data from a relatively small number of experimental measurements or theoretical calculations. Sometimes these parameters are introduced for the purpose of improving model fits but without clear physical justification, which leads to overparametrized models with poor generalization performance. Automated approaches for optimal model selection based on the available data therefore become critical. Here, in this work, a least absolute shrinkage and selection operator (LASSO)-based approach is developed for model selection by leveraging the linearity of the CALPHAD model with respect to its parameters to convert the model selection and fitting to a LASSO minimization problem. We demonstrate its utility for thermodynamic modeling of thermochemical hydrogen (TCH) production materials using lanthanum strontium manganite (LSM) as an example. Various TCH-relevant properties, including oxygen stoichiometry as a function of oxygen partial pressure, enthalpy of reduction, and entropy of reduction, are successfully predicted with reasonable accuracy using a minimal set of model parameters. Importantly, the model selection and fitting involve minimal human decision; it can therefore be applied to high-throughput DFT defect calculations and yield efficient workflows for TCH material modeling and optimization.

CALPHAD↗
NASA NTRS1994

Hydrogen and related materials at high density: Physics, chemistry and planetary implications

Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

Hemley, R. J.↗
NASA NTRS1992

Sliding durability of candidate seal fiber materials in hydrogen from 25 to 900 C

Sliding durability studies of candidate ceramic fibers were conducted in hydrogen to support the high temperature seal development program at NASA LeRC. Pin-on-disk tests were used to measure the friction and durability of a tow or bundle of ceramic fibers in sliding against a superalloy disk. This procedure was used previously to test candidate fibers in an air environment. The fibers based upon mullite (Al2O3-SiO2) chemistry (Nextel 550, 440, and 312) exhibited better durability in hydrogen than in air. HPZ, a complex silicon carboxynitride fiber which showed good durabilty in air, however, showed a significant loss of durability in hot hydrogen. These results are consistent with recent thermodynamic and experimental studies of ceramic compatibility with hydrogen at elevated temperatures. These research results indicate that only oxide fibers display good durability in both air and hydrogen environments. Also, simple, low cost testing in air can provide an adequate data base for initial seal material screening and selection, especially for oxide fiber candidates. The findings of this research provide critical input to the seal design team.

Dellacorte, Christopher↗
NASA NTRS2000

Materials Compatibility Testing in Concentrated Hydrogen Peroxide

Materials test methods from the 1960's have been used as a starting point in evaluating materials for today's space launch vehicles. These established test methods have been modified to incorporate today's analytical laboratory equipment. The Orbital test objective was to test a wide range of materials to incorporate the revolution in polymer and composite materials that has occurred since the 1960's. Testing is accomplished in 3 stages from rough screening to detailed analytical tests. Several interesting test observations have been made during this testing and are included in the paper. A summary of the set-up, test and evaluation of long-term storage sub-scale tanks is also included. This sub-scale tank test lasted for a 7-month duration prior to being stopped due to a polar boss material breakdown. Chemical evaluations of the hydrogen peroxide and residue left on the polar boss surface identify the material breakdown quite clearly. The paper concludes with recommendations for future testing and a specific effort underway within the industry to standardize the test methods used in evaluating materials.

Boxwell, R.↗
NASA NTRS1985

Neutron-induced 2.2 MeV background in gamma ray telescopes

Neutron-induced gamma ray production is an important source of background in Compton scatter gamma ray telescopes where organic scintillator material is used. Most important is deuteron formation when atmospheric albedo and locally produced neutrons are thermalized and subsequently absorbed in the hydrogenous material. The resulting 2.2 MeV gamma ray line radiation essentially represents a continuous isotropic source within the scintillator itself. Interestingly, using a scintillator material with a high hydrogen-to-carbon ratio to minimize the scintillator material with a high hydrogen-to-carbon ratio to minimize the neutron-induced 4.4 MeV carbon line favors the np reaction. The full problem of neutron-induced background in Compton scatter telescopes has been previously discussed. Results are presented of observations with the University of California balloon-borne Compton scatter telescope where the 2.2 MeV induced line emission is prominently seen.

Zanrosso, E. M.↗
DOE OSTI2026

Combustion synthesis of nanoscale magnesium borides with improved hydrogen uptake and release

The overarching goal of the reported project was to develop reversible metal hydrides that can be dehydrogenated and recharged at relatively low temperatures and pressures. The project complemented the research on reversible metal hydrides for hydrogen storage conducted by the Hydrogen Materials – Advanced Research Consortium (HyMARC). The students involved were trained at both the University of Texas at El Paso (UTEP) and Sandia National Laboratories (SNL). The research objectives were to fabricate nanoscale magnesium boride powders with different B/Mg atomic ratios and to investigate the effects of B/Mg ratio and particle size on the hydrogenation properties of the obtained materials. Magnesium diboride (MgB 2 ) and tetraboride (MgB 4 ) were synthesized by using combustion synthesis and by heating in a tube furnace. The latter method resulted in materials with significantly reduced impurity levels. An effective method for the removal of magnesium oxide impurities was identified. High-energy ball milling produced submicron MgB 2 and MgB 4 powders. However, hydrogenation experiments at pressures up to 700 bar have not shown any uptake of hydrogen. Thermogravimetric analysis of the decomposition of the obtained MgB 2 and MgB 4 demonstrated higher thermodynamic stability of the latter. Thus, the boron-rich nature and phase stability of magnesium borides with high B/Mg ratios make them poor candidates for direct hydrogenation. However, the synthesized MgB 4 is a promising energetic additive to solid fuels for high-speed air-breathing propulsion as it offers a lower oxidation onset temperature and greater energy density than MgB 2 .

08 HYDROGEN↗
NASA NTRS1991

Composite material systems for hydrogen management

The task of managing hydrogen entry into elevated temperature structural materials employed in turbomachinery is a critical engineering area for propulsion systems employing hydrogen or decomposable hydrocarbons as fuel. Extant structural materials, such as the Inconel series, are embrittled by the ingress of hydrogen in service, leading to a loss of endurance and general deterioration of load-bearing dependability. Although the development of hydrogen-insensitive material systems is an obvious engineering option, to date insensitive systems cannot meet the time-temperature-loading service extremes encountered. A short-term approach that is both feasible and technologically sound is the development and employment of hydrogen barrier coatings. The present project is concerned with developing, analyzing, and physically testing laminate composite hydrogen barrier systems, employing Inconel 718 as the structural material to be protected. Barrier systems will include all metallic, metallic-to-ceramic, and, eventually, metallic/ceramic composites as the lamellae. Since space propulsion implies repetitive engine firings without earth-based inspection and repair, coating durability will be closely examined, and testing regimes will include repetitive thermal cycling to simulate damage accumulation. The target accomplishments include: generation of actual hydrogen permeation data for metallic, ceramic-metallic, and hybrid metallic/ceramic composition barrier systems, practically none of which is currently extant; definition of physical damage modes imported to barrier systems due to thermal cycling, both transient temperature profiles and steady-state thermal mismatch stress states being examined as sources of damage; and computational models that incorporate general laminate schemes as described above, including manufacturing realities such as porosity, and whatever defects are introduced through service and characterized during the experimental programs.

Pangborn, R. N.↗
NASA NTRS2016

Hydrogen Embrittlement

Hydrogen embrittlement (HE) is a process resulting in a decrease in the fracture toughness or ductility of a metal due to the presence of atomic hydrogen. In addition to pure hydrogen gas as a direct source for the absorption of atomic hydrogen, the damaging effect can manifest itself from other hydrogen-containing gas species such as hydrogen sulfide (H2S), hydrogen chloride (HCl), and hydrogen bromide (HBr) environments. It has been known that H2S environment may result in a much more severe condition of embrittlement than pure hydrogen gas (H2) for certain types of alloys at similar conditions of stress and gas pressure. The reduction of fracture loads can occur at levels well below the yield strength of the material. Hydrogen embrittlement is usually manifest in terms of singular sharp cracks, in contrast to the extensive branching observed for stress corrosion cracking. The initial crack openings and the local deformation associated with crack propagation may be so small that they are difficult to detect except in special nondestructive examinations. Cracks due to HE can grow rapidly with little macroscopic evidence of mechanical deformation in materials that are normally quite ductile. This Technical Memorandum presents a comprehensive review of experimental data for the effects of gaseous Hydrogen Environment Embrittlement (HEE) for several types of metallic materials. Common material screening methods are used to rate the hydrogen degradation of mechanical properties that occur while the material is under an applied stress and exposed to gaseous hydrogen as compared to air or helium, under slow strain rates (SSR) testing. Due to the simplicity and accelerated nature of these tests, the results expressed in terms of HEE index are not intended to necessarily represent true hydrogen service environment for long-term exposure, but rather to provide a practical approach for material screening, which is a useful concept to qualitatively evaluate the severity of hydrogen embrittlement. The effects of hydrogen gas on mechanical properties such as tensile strength, ductility, fracture, low and high cycle fatigue, crack growth rate, and creep rupture are analyzed with respect to the general trends established from the HEE index values. It is observed that the severity of HE effects is also influenced by environmental factors such as pressure, temperature, and hydrogen gas purity. The severity of HE effects is also influenced by material factors such as surface finish, heat treatment, and product forms, compositions, grain direction, and crystal orientations.

Jonathan A. Lee↗
NASA NTRS1976

Potential structural material problems in a hydrogen energy system

Potential structural material problems that may be encountered in the three components of a hydrogen energy system - production, transmission/storage, and utilization - have been identified. Hydrogen embrittlement, corrosion, oxidation, and erosion may occur during the production of hydrogen. Hydrogen embrittlement is of major concern during both transmission and utilization of hydrogen. Specific materials research and development programs necessary to support a hydrogen energy system are described. An awareness of probable shortages of strategic materials has been maintained in these suggested programs.

Gray, H. R.↗
NASA NTRS1975

Potential structural material problems in a hydrogen energy system

Potential structural material problems that may be encountered in the three components of a hydrogen energy system - production, transmission/storage, and utilization - were identified. Hydrogen embrittlement, corrosion, oxidation, and erosion may occur during the production of hydrogen. Hydrogen embrittlement is of major concern during both transmission and utilization of hydrogen. Specific materials research and development programs necessary to support a hydrogen energy system are described.

Gray, H. R.↗
NASA NTRS1990

Thermodynamic analysis of chemical stability of ceramic materials in hydrogen-containing atmospheres at high temperatures

The chemical stability of several ceramic materials in hydrogen-containing environments was analyzed with thermodynamic considerations in mind. Equilibrium calculations were made as a function of temperature, moisture content, and total system pressure. The following ceramic materials were considered in this study: SiC, Si3N4, SiO2, Al2O3, mullite, ZrO2, Y2O3, CaO, MgO, BeO, TiB2, TiC, HfC, and ZrC. On the basis of purely thermodynamic arguments, upper temperature limits are suggested for each material for long-term use in H2-containing atmospheres.

Misra, Ajay K.↗
NASA NTRS2010

Potential Use of In Situ Material Composites such as Regolith/Polyethylene for Shielding Space Radiation

NASA has an extensive program for studying materials and methods for the shielding of astronauts to reduce the effects of space radiation when on the surfaces of the Moon and Mars, especially in the use of in situ materials native to the destination reducing the expense of materials transport. The most studied material from the Moon is Lunar regolith and has been shown to be as efficient as aluminum for shielding purposes (1). The addition of hydrogenous materials such as polyethylene should increase shielding effectiveness and provide mechanical properties necessary of structural materials (2). The neutron radiation shielding effectiveness of polyethylene/regolith stimulant (JSC-1A) composites were studied using confluent human fibroblast cell cultures exposed to a beam of high-energy spallation neutrons at the 30deg-left beam line (ICE house) at the Los Alamos Neutron Science Center. At this angle, the radiation spectrum mimics the energy spectrum of secondary neutrons generated in the upper atmosphere and encountered when aboard spacecraft and high-altitude aircraft. Cell samples were exposed in series either directly to the neutron beam, within a habitat created using regolith composite blocks, or behind 25 g/sq cm of loose regolith bulk material. In another experiment, cells were also exposed in series directly to the neutron beam in T-25 flasks completely filled with either media or water up to a depth of 20 cm to test shielding effectiveness versus depth and investigate the possible influence of secondary particle generation. All samples were sent directly back to JSC for sub-culturing and micronucleus analysis. This presentation is of work performed in collaboration with the NASA sponsored Center for Radiation Engineering and Science for Space Exploration (CRESSE) at Prairie View A&M.

Theriot, Corey A.↗
DOE OSTI2025

Hydrogen Adsorption, Reactivity, and Catalysis on Colloidal Iron Carbide Nanoparticles

Supported iron carbide particles have long served as catalysts for CO hydrogenation (the Fischer Tropsch synthesis, FTS) and continue to be attractive. Despite this, little is known about their chemistry. Reported here is a colloidal Fe x C nanoparticle (NP) model system that allows direct observation of surface hydrogen and CO, as well as quantification of the surface H. Dodecylamine-capped Fe x C NPs (DDA-Fe x C NPs) were synthesized through solution-phase carburization of Fe NPs and form stable colloids in low-polarity organic solvents. Treatment of these colloids with H 2 or D 2 produced highly hydrogenated materials, and FTIR spectra of DDA-Fe x C-D n showed that most of the D binds to carbides, with at least four distinct v(C-D) modes. The surface C-H(D) bonds were all reactive, transferring hydrogen to alkenes and other reagents in solution. Titration and ICP measurements showed a 0.17:1 ratio of added H:total Fe, or roughly. 40 H per 1.8 nm DDA-Fe x C NP. Conversely, CO was preferentially bound to surface Fe sites, with FTIR spectra showing a single broad v(CO) that shifted with CO coverage or co-adsorption of H 2 . The DDA-Fe x C NPs were active catalysts for both olefin hydrogenation and the FTS, under mild conditions and without catalyst pre-treatment. The CO hydrogenation reactions yielded a broad distribution of long-chain linear paraffins and olefins. Though quantitative comparisons with typical FTS results are not possible because of our use of sealed batch reactors and other factors, the observations of high catalytic reactivity demonstrate the relevance of this model system to iron-carbide catalysis. DFT calculations on model slab surfaces with varying iron carbide stoichiometries revealed that the thermodynamically preferred surface adsorption sites are C for H ads and Fe for CO ads . A variety of binding sites and binding energies were found for each adsorbate. We are unaware of previous studies indicating that a diverse array of C-H bonds is the primary source of reactive H on iron carbides. Experimentally, the diversity of *C-H sites was evident in reactions with H-atom donors and abstractors of different strengths, from both the reaction stoichiometries and IR spectra. The different surface–H binding energies correlate with the v(C-D) stretching frequencies. Furthermore, these insights into complex iron carbide surfaces and catalysis could assist catalyst design, and they showcase the importance of stoichiometric studies of reaction intermediates.

08 HYDROGEN↗
NASA NTRS1997

Safety Standard for Hydrogen and Hydrogen Systems: Guidelines for Hydrogen System Design, Materials Selection, Operations, Storage and Transportation

The NASA Safety Standard, which establishes a uniform process for hydrogen system design, materials selection, operation, storage, and transportation, is presented. The guidelines include suggestions for safely storing, handling, and using hydrogen in gaseous (GH2), liquid (LH2), or slush (SLH2) form whether used as a propellant or non-propellant. The handbook contains 9 chapters detailing properties and hazards, facility design, design of components, materials compatibility, detection, and transportation. Chapter 10 serves as a reference and the appendices contained therein include: assessment examples; scaling laws, explosions, blast effects, and fragmentation; codes, standards, and NASA directives; and relief devices along with a list of tables and figures, abbreviations, a glossary and an index for ease of use. The intent of the handbook is to provide enough information that it can be used alone, but at the same time, reference data sources that can provide much more detail if required.

Source record↗