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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Novel Transition Metal Compounds with Promising Thermoelectric Properties

Progress in the search for new high temperature thermoelectric materials at the Jet Propulsion Laboratory is reviewed. Novel transition metal compounds were selected as potential new high performance thermoelectric materials and criteria of selection are presented and discussed. Samples of these new compounds were prepared at JPL by a variety of techniques. Encouraging experimental results obtained on several of these compounds are reported and show that they have the potential to be the next generation of thermoelectric materials.

Caillat, T.↗
DOE OSTI2022

Understanding the Solution Dynamics and Binding of a PVDF Binder with Silicon, Graphite, and NMC Materials and the Influence on Cycling Performance

The impact of the binding, solution structure, and solution dynamics of poly(vinylidene fluoride) (PVDF) with silicon on its performance as compared to traditional graphite and Li 1.05 Ni 0.33 Mn 0.33 Co 0.33 O 2 (NMC) electrode materials was explored. Through refractive index (RI) measurements, the concentration of the binder adsorbed on the surface of electrode materials during electrode processing was determined to be less than half of the potentially available material resulting in excessive free binder in solution. Using ultrasmall-angle neutron scattering (USANS) and small-angle neutron scattering (SANS), it was found that PVDF forms a conformal coating over the entirety of the silicon particle. This is in direct contrast to graphite–PVDF and NMC–PVDF slurries, where PVDF only covers part of the graphite surface, and the PVDF chains make a network-like graphite–PVDF structure. Conversely, a thick layer of PVDF covers NMC particles, but the coating is porous, allowing for ion and electronic transport. The homogeneous coating of silicon breaks up percolation pathways, resulting in poor cycling performance of silicon materials as widely reported. These results indicate that the Si–PVDF interactions could be modified from a binder to a dispersant.

25 ENERGY STORAGE↗
NASA NTRS1985

Materials Test Laboratory activities at the NASA-Johnson Space Center White Sands Test Facility (WSTF)

The NASA Johnson Space Center White Sands Test Facility (WSTF) performs aerospace materials testing and evaluation. Established in 1963, the facility grew from a NASA site dedicated to the development of space engines for the Apollo project to a major test facility. In addition to propulsion tests, it tests materials and components, aerospace fluids, and metals and alloys in simulated space environments.

Stradling, J.↗
DOE OSTI2022

Material Resilience in Harsh Service Conditions

Resilience describes the attributes of a material that allow it to withstand or resist detrimental environmental effects degrading properties and performance. In service, materials may experience harsh or extreme conditions, but even modest thermal or load conditions experienced over a long period can degrade performance. Thus, the National Nuclear Security Administration mission requires predictive understanding of materials performance in harsh and extreme conditions over long periods. This performance is particularly relevant for applications in which replacement is impractical, impossible, or costly. This area of leadership addresses the evolution of material properties in environments that include static and dynamic stress, radiation, and chemical or thermal extremes. A particular focus is on situations when environments coexist or for which collection of experimental data is challenging or impossible. The capability to predict and control the nature and evolution of properties to allow designing resilience is a crucial aspect of mission success in national nuclear, global, and energy security.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assembling Si 2 BN nanoribbons into a 3D porous structure as a universal anode material for both Li- and Na-ion batteries with high performance

The development of anode materials is critical to the success of sodium ion batteries (SIBs). Because of the size difference between Li and Na, the commercial anode material graphite in Li-ion batteries does not work for Na-ion batteries. Thus, it will be ideal if some universal anode materials could work for both Li- and Na-ion batteries with high performance. Inspired by a recent study on the high performance of a 2D-Si 2 BN sheet as an anode material for Li-ion batteries, we design a three dimensional (3D) porous structure by using the nanoribbons of a Si 2 BN sheet as building blocks. Based on the state-of-the-art ab initio calculations, we find that the resulting 3D porous Si 2 BN structure is stable chemically, dynamically and thermally, exhibiting a high specific capacity of 512.42 (341.61 mA h g -1 ), a low voltage of 0.27 V (0.15 V), a small volume expansion of 2.5% (2.7%), and a low migration energy barrier of 0.44 eV (0.19 eV) for Li- (Na-) ion batteries. Finally, these intriguing features, together with the light mass and rich abundance of Si, B and N, suggest that the 3D porous Si2BN structure is a promising candidate for the anode material of both Li- and Na-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Research on the mechanism of interactions between Li/Na/K atoms and electrode materials

As the demand for high-capacity battery materials continues to grow, the exploration of the interaction mechanisms between Li/Na/K atoms and electrode materials has gained tremendous attention. In this study, we introduce a descriptor (ɛɑ) aimed at efficiently identifying high-performance electrode materials, specifically from two-dimensional transition metal chalcogenides and C and N compounds (MXenes). Our density functional theory calculations disclose a robust linear relationship between this descriptor and the adsorption energy (Ead), represented as Ead = ɛɑ + b. The fitting parameters, ɛɑ and b, are individually linked to the inherent properties of the substrate and adsorbate. Explicitly, the descriptor ɛɑ represents the capacity of the electrode material to accommodate an extra electron, while the intercept b is determined by the ionization energy (EIP) of alkali atoms and the coupling energy (Ecp) between the cation to the negatively charged substrate. This finding serves as a practical guide for designing high-capacity battery materials and paves the way for future advancements in this field.

Physics↗
DOE OSTI2023

Opening the Bandgap of Metallic Half-Heuslers via the Introduction of d–d Orbital Interactions

Half-Heusler compounds with semiconducting behavior have been developed as high-performance thermoelectric materials for power generation. Many half-Heusler compounds also exhibit metallic behavior without a bandgap and thus inferior thermoelectric performance. Here, taking metallic half-Heusler MgNiSb as an example, a bandgap opening strategy is proposed by introducing the d–d orbital interactions, which enables the opening of the bandgap and the improvement of the thermoelectric performance. The width of the bandgap can be engineered by tuning the strength of the d–d orbital interactions. The conduction type and the carrier density can also be modulated in the Mg 1- x Ti x NiSb system. Both improved n-type and p-type thermoelectric properties are realized, which are much higher than that of the metallic MgNiSb. The proposed bandgap opening strategy can be employed to design and develop new half-Heusler semiconductors for functional and energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Valence Disproportionation of GeS in the PbS Matrix Forms Pb 5 Ge 5 S 12 Inclusions with Conduction Band Alignment Leading to High n-Type Thermoelectric Performance

Converting waste heat into useful electricity using solid-state thermoelectrics has a potential for enormous global energy savings. Lead chalcogenides are among the most prominent thermoelectric materials, whose performance decreases with an increase in chalcogen amounts (e.g., PbTe>PbSe>PbS). Herein, we demonstrate the simultaneous optimization of the electrical and thermal transport properties of PbS-based compounds by alloying with GeS. The addition of GeS triggers a complex cascade of beneficial events as follows: Ge 2+ substitution in Pb 2+ and discordant off-center behavior; formation of Pb 5 Ge 5 S 12 as stable second phase inclusions through valence disproportionation of Ge 2+ to Ge0 and Ge 4+ . PbS and Pb 5 Ge 5 S 12 exhibit good conduction band energy alignment that preserves the high electron mobility; the formation of Pb 5 Ge 5 S 12 increases the electron carrier concentration by introducing S vacancies. Sb doping as the electron donor produces a large power factor and low lattice thermal conductivity (κ lat ) of ~0.61 Wm -1 K -1 . The highest performance was obtained for the 14% GeS-alloyed samples, which exhibited an increased room temperature electron mobility of ~121 cm 2 V -1 s -1 for 3 × 10 19 cm -3 carrier density, and a ZT, of 1.32 at 923 K. This is ~ 55% greater that the corresponding Sb-doped PbS sample and is one of the highest reported for the n-type PbS system. Moreover, the average ZT (ZT avg ) of ~0.76 from 400 to 923 K is the highest for PbS-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Remote Recession Sensing of Ablative Heat Shield Materials

Tests were performed to demonstrate the feasibility of a new method of measuring surface recession of a material sample during arc-jet testing in the NASA Ames mARC subscale developmental facility. The measurement principle was inspired through tracer elements such as Ca and Na which were seen in the spectra taken during the airborne observation campaign of the Stardust re-entry and which could be clearly observed standing out against the emission spectra emitted by postshock layer and glowing surface of the re-entry capsule. The measurement principle involves seeding of the heat shield materials at a defined depth with tracer elements which show strong and characteristic emission lines in the post shock plasma. Once the material recession reaches the seeding depth, these elements get into the hot plasma and show up in the emission spectra. The methodology was successfully demonstrated during arc-jet testing of phenolic impregnated carbonablator (PICA) material which was seeded in depth with a mixture of NaCl and MgCl in powder form. In the emission spectroscopy data, the emission lines of Mg and Na showed up about 1.5 seconds after probe insertion into the arc-jet plasma and vanished after another 2.5 seconds when recessionhad consumed the seeding material. From these data, a recession rate of about 1 mm/s is estimated.The heat flux during the test was measured to be 2575 W/sq cm on a hemispherical heat flux probewhich corresponds to a heat flux of 1036 W/sq cm on the rectangular test articles. An estimate for a lower limit of the surface temperature of 2800K during the test was obtained by fitting Planck radiation to the continuum spectra emitted by the PICA sample. Typical recession rates of PICA during testing in the large arc-jet facilities at similar test conditions are reported to be on the order of 0.05 to 0.1 cm/s which agrees well with the recession rates of 0.05-0.06 cm/s estimated from the emission spectroscopy data. Further tests under better controlled conditions are suggested to quantify this measurement method. Through a different choice of seeding materials with lower melting point, an extension of the measurement principle to monitor char depth seems feasible but was not yet demonstrated. Possible applications besides ground testing are recession and possibly char depth measurements during real re-entry. Detection through emission spectroscopy could be accomplished through ground based or airborne observation as performed during the Stardust and Hayabusa re-entries, or through on-board spectrometers. A suitable mission would be the re-entryof the OSIRIS-REX mission planned for late 2023. The measured data are presented and interpreted, the results and details of future applications are discussed.

instrumentation↗
DOE OSTI2025

Dataset of tensile properties for sub-sized specimens of nuclear structural materials

Mechanical testing with sub-sized specimens plays an important role in the nuclear industry, facilitating tests in confined experimental spaces with lower irradiation levels and accelerating the qualification of new materials. The reduced size of specimens results in different material behavior at the microscale, mesoscale, and macroscale, in comparison to standard-sized specimens, which is referred to as the “specimen size effect.” Although analytical models have been proposed to correlate the properties of sub-sized specimens to standard-sized specimens, these models lack broad applicability across different materials and testing conditions. The objective of this study is to create the first large public dataset of tensile properties for sub-sized specimens used in nuclear structural materials. We performed an extensive literature review of relevant publications and extracted over 1,000 tensile testing records comprising 55 columns including material type and composition, manufacturing information, irradiation conditions, specimen dimensions, and tensile properties. The dataset can serve as a valuable resource to investigate the specimen size effect and develop computational methods to correlate the tensile properties of sub-sized specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning enabled discovery of application dependent design principles for two-dimensional materials

Abstract The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity and train an ensemble of models to predict thermodynamic, mechanical and electronic properties. We carry out a screening of nearly 45,000 structures for two separate applications: mechanical strength and photovoltaics. By collecting statistics of the screened candidates, we investigate structural and compositional design principles that impact the properties of the structures surveyed. Our approach recovers some well-accepted design rules: hybrid organic-inorganic perovskites with lead and tin tend to be good candidates for solar cell applications and titanium based MXenes usually have high stiffness coefficients. Interestingly, other members of the group 4 elements also contribute to increasing the mechanical strength of MXenes. For all-inorganic perovskites, we discover some compositions that have not been deeply studied in the field of photovoltaics and thus open up paths for further investigation. We open-source the code-base to spur further development in this space.

Venturi, Victor (ORCID:0000000156727549)↗
NASA NTRS1979

Space manufacturing III; Proceedings of the Fourth Conference, Princeton University, Princeton, N.J., May 14-17, 1979

Papers are presented on the various technological, political, economic, environmental and social aspects of large manufacturing facilities in space. Specific topics include the potential global market for satellite solar power stations in 2025, the electrostatic separation of lunar soil, methods for extraterrestrial materials processing, the socio-political status of efforts toward the development of space manufacturing facilities, the financing of space industrialization, the optimization of space manufacturing systems, the design and project status of Mass Driver Two, and the use of laser-boosted lighter-than-air-vehicles as heavy-lift launch vehicles. Attention is also given to systems integration in the development of controlled ecological life support systems, the design of a space manufacturing facility to use lunar materials, high performance solar sails, the environmental effects of the satellite power system reference design, the guidance, trajectory and capture of lunar materials ejected from the moon by mass driver, the relative design merits of zero-gravity and one-gravity space environments, consciousness alteration in space and the prospecting and retrieval of asteroids.

Grey, J.↗
NASA NTRS1993

LDEF Materials Results for Spacecraft Applications

These proceedings describe the application of LDEF data to spacecraft and payload design, and emphasize where space environmental effects on materials research and development is needed as defined by LDEF data. The LDEF six years of exposure of materials has proven to be by far the most comprehensive source of information ever obtained on the long-term performance of materials in the space environment. The conference provided a forum for materials scientists and engineers to review and critically assess the LDEF results from the standpoint of their relevance, significance, and impact on spacecraft design practice. The impact of the LDEF findings on materials selection and qualification, and the needs and plans for further study, were addressed from several perspectives. Many timely and needed changes and modifications in external spacecraft materials selection have occurred as a result of LDEF investigations.

Whitaker, Ann F.↗
DOE OSTI2025

Metal hydrides: a historical perspective

Metal hydrides are known for their outstanding performance as materials for hydrogen storage and processing. These materials find applications for short- and long-term energy storage, compression and supply of hydrogen gas, thermal energy storage, as electrodes and electrolytes in rechargeable batteries, for the microstructural optimisation of functional materials, in thin film technologies, as catalysts, getters and in many other uses. After the discovery of the first binary metal hydrides back in the 19th century, their studies covered all possible binary M-H systems and expanded rapidly into the field of ternary hydrides following the recognition of the excellent hydrogen storage performance of LaNi 5 - and TiFe-based materials, which operate efficiently at room temperature and at near-ambient H 2 pressures. This review aims to provide an overview of the early works, as well as selected recent results on various classes of metal hydrides. It also covers the recent activities from the major contributing countries and continents, including USA, Europe, Japan, China and Australia. These studies relate to achieving the hydrogen storage systems goals set by the Department of Energy in the United States which inspired the research activities at the national and international level, through execution of the tasks on hydrogen-based energy storage managed by the International Energy Agency. The review is prepared by international experts in the field and covers the most important past developments and also presents the recent achievements in the field.

08 HYDROGEN↗
NASA NTRS2007

Thermal Performance Testing of Cryogenic Insulation Systems

Efficient methods for characterizing thermal performance of materials under cryogenic and vacuum conditions have been developed. These methods provide thermal conductivity data on materials under actual-use conditions and are complementary to established methods. The actual-use environment of full temperature difference in combination with vacuum-pressure is essential for understanding insulation system performance. Test articles include solids, foams, powders, layered blankets, composite panels, and other materials. Test methodology and apparatus design for several insulation test cryostats are discussed. The measurement principle is liquid nitrogen boil-off calorimetry. Heat flux capability ranges from approximately 0.5 to 500 watts per square meter; corresponding apparent thermal conductivity values range from below 0.01 up to about 60 mW/m- K. Example data for different insulation materials are also presented. Upon further standardization work, these patented insulation test cryostats can be available to industry for a wide range of practical applications.

Fesmire, James E.↗
DOE OSTI2026

Investigation of irradiation damage and heat deposition: a comparative analysis for HEU-to-LEU conversion in HFIR

The planned conversion of the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory from highly enriched uranium (HEU) to low-enriched uranium (LEU) fuel requires detailed evaluation of experiment-relevant parameters to ensure continued performance for materials testing and isotope production. Here, this study presents the first comprehensive assessment of displacements per atom (dpa) and heat deposition rates in target materials within the HFIR flux trap with both HEU and candidate LEU core configurations. Seven analyses were conducted to evaluate key performance metrics, including fast neutron flux distribution, cross section response functions, cross section data, and local dpa and heat deposition rates using mesh- and cell-based tallies. Simulations employed Shift, Monte Carlo N-Particle (MCNP), and the HIFR Controller (HFIRCON) tool suite for high-fidelity transport and depletion modeling. The LEU designs—using U 3 Si 2 -Al dispersion fuel and operating at 95 MW—were compared to the current 85 MW HEU configuration. Results show that while the candidate LEU cores exhibit higher dpa rates due to a harder spectrum and extended cycle lengths, they also demonstrate reduced heat deposition rates in irradiation experiments, primarily due to increased gamma self-shielding from higher 238 U content in the core. These findings confirm that LEU conversion can maintain HFIR’s materials irradiation capabilities but may require redesigning existing experimental hardware.

HEU↗
DOE OSTI2023

Improving Cooperative Interactions Between Halogenated Aromatic Additives and Aromatic Side Chain Acceptors for Realizing 19.22% Efficiency Polymer Solar Cells

Processing additive plays an important role in the standard operation procedures for fabricating top performing polymer solar cells (PSCs) through efficient interactions with key photovoltaic materials. However, improving interaction study of acceptor materials to high performance halogenated aromatic additives such as diiodobenzene (DIB) is a widely neglected route for molecular engineering toward more efficient device performances. Here, in this work, two novel Y-type acceptor molecules of BTP-TT and BTP-TTS with different aromatic side chains on the outer positions are designed and synthesized. The resulting aromatic side chains significantly enhanced the interactions between the acceptor molecules and DIB through an arene/halogenated arene interaction, which improved the crystallinity of the acceptor molecules and induced a polymorph with better photovoltaic performances. Thus, high power conversion efficiencies (PCEs) of 18.04% and 19.22% are achieved in binary and ternary blend devices using BTP-TTS as acceptor and DIB as additive. Aromatic side chain engineering for improving additive interactions is proved to be an effective strategy for achieving much higher performance photovoltaic materials and devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets

Abstract Modern data mining methods have demonstrated effectiveness in comprehending and predicting materials properties. An essential component in the process of materials discovery is to know which material(s) will possess desirable properties. For many materials properties, performing experiments and density functional theory computations are costly and time-consuming. Hence, it is challenging to build accurate predictive models for such properties using conventional data mining methods due to the small amount of available data. Here we present a framework for materials property prediction tasks using structure information that leverages graph neural network-based architecture along with deep-transfer-learning techniques to drastically improve the model’s predictive ability on diverse materials (3D/2D, inorganic/organic, computational/experimental) data. We evaluated the proposed framework in cross-property and cross-materials class scenarios using 115 datasets to find that transfer learning models outperform the models trained from scratch in 104 cases, i.e., ≈90%, with additional benefits in performance for extrapolation problems. We believe the proposed framework can be widely useful in accelerating materials discovery in materials science.

Chemistry↗