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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Preliminary far-field plume sputtering characterization of the Stationary Plasma Thruster (SPT-100)

For electric propulsion devices to be considered for use on communications satellites, integration impacts must be examined in detail. Two phenomena of concern associated with highly energetic plumes are contamination via sputtered material from the thruster and sputter erosion of downstream surfaces. In order to characterize the net effect of both phenomena, an array of witness plates were mounted in several types of holders and were exposed to the SPT-100 thruster plume for 50 hours. Surface analysis of the witness plates revealed that in the most energetic regions of the plume, there was a net removal of material from the samples facing the thruster. In the peripheral regions, net deposits were observed and characterized by the changes in optical properties of these samples. Changes in surface properties of samples located in collimators were within experimental uncertainty.

Pencil, Eric J.↗
DOE OSTI2023

Radiation effects on materials for electrochemical energy storage systems

Batteries and electrochemical capacitors (ECs) are of critical importance for applications such as electric vehicles, electric grids, and mobile devices. However, the performance of existing battery and EC technologies falls short of meeting the requirements of high energy/high power and long durability for increasing markets such as the automotive industry, aerospace, and grid-storage utilizing renewable energies. Therefore, improving energy storage materials performance metrics is imperative. In the past two decades, radiation has emerged as a new means to modify functionalities in energy storage materials. There exists a common misconception that radiation with energetic ions and electrons will always cause radiation damage to target materials, which might potentially prevent its applications in electrochemical energy storage systems. But in this review, we summarize recent progress in radiation effects on materials for electrochemical energy storage systems to show that radiation can have both beneficial and detrimental effects on various types of energy materials. Prior work suggests that fundamental understanding toward the energy loss mechanisms that govern the resulting microstructure, defect generation, interfacial properties, mechanical properties, and eventual electrochemical properties is critical. Here, we discuss radiation effects in the following categories: (1) defect engineering, (2) interface engineering, (3) radiation-induced degradation, and (4) radiation-assisted synthesis. We analyze the significant trends and provide our perspectives and outlook on current research and future directions in research seeking to harness radiation as a method for enhancing the synthesis and performance of battery materials.

25 ENERGY STORAGE↗
DOE OSTI2022

A compendium and meta-analysis of flatband potentials for TiO2, ZnO, and SnO2 semiconductors in aqueous media

Semiconductor/electrolyte interfaces are of great interest to numerous scientific fields including renewable energy, (photo)electrochemistry, and energy storage. The semiconductor flatband potential is a key parameter in locating the conduction band minimum or valence band maximum of the semiconductor material in electrolyte. Despite its importance for quantifying the energetic location of the semiconductor bands, literature reports for the same material demonstrate significant variability in the flatband potential. In this compendium and meta-analysis, reported flatband potentials of the common semiconductor materials TiO2, SnO2, and ZnO in aqueous electrolyte were compiled and assessed to quantify the spread in literature flatband potentials as well as determine the factors that lead to the significant spread. For TiO2, SnO2, and ZnO, literature flatband potentials referenced to the reversible hydrogen electrode span a range of nearly 2 V each. Flatband potential tabulations were separated by variables such as the solution pH, the crystalline polymorph, the crystal facet, the morphology, and the dimensions or combinations of these variables to assess the factors that contribute to the observed spread. Important and surprising findings from these categorizations are summarized: (1) Even for the narrowest categorizations, the spread in flatband potential is still large. (2) Flatband potentials of TiO2 and SnO2 follow the expected Nernstian dependence with solution pH. ZnO materials deviate from this Nernstian dependence. (3) In the aggregate, there is no statistically significant difference in the reported flatband potentials of anatase and rutile TiO2. Single crystal tabulations were the only distributions to have statistically significant differences in the flatband potential between anatase and rutile TiO2. (4) Anatase TiO2 materials with a nanotube morphology appear to have a +400 mV difference in mean flatband potential compared to all other morphologies, but we argue that this is likely due to widespread misuse of the Mott–Schottky analysis. Other interesting findings are revealed within the spread of literature flatband potentials, and possible explanations are provided to generate discussion. We also briefly review and discuss common techniques that were used to determine the flatband potential and the pitfalls/criticisms of these techniques. Last, we discuss some ways in which future research on the determination of the flatband potential can be performed to improve the reliability of reported values and the quality of the work. In total, the results from this meta-analysis suggest multiple factors can affect the measured flatband potential and that an abundance of caution should be applied when attempting to quantify the flatband potential of complex or nanostructured systems.

Patel, Milan Y. (ORCID:0000000291948141)↗
DOE OSTI2022

Hydrogen Storage in Partially Exfoliated Magnesium Diboride Multilayers

Metal boride nanostructures have shown significant promise for hydrogen storage applications. However, the synthesis of nanoscale metal boride particles is challenging because of their high surface energy, strong inter- and intraplanar bonding, and difficult-to-control surface termination. Here, it is demonstrated that mechanochemical exfoliation of magnesium diboride in zirconia produces 3-4 nm ultrathin MgB 2 nanosheets (multilayers) in high yield. High-pressure hydrogenation of these multilayers at 70 MPa and 330 °C followed by dehydrogenation at 390 °C reveals a hydrogen capacity of 5.1 wt%, which is ≈50 times larger than the capacity of bulk MgB 2 under the same conditions. This enhancement is attributed to the creation of defective sites by ball-milling and incomplete Mg surface coverage in MgB 2 multilayers, which disrupts the stable boron-boron ring structure. The density functional theory calculations indicate that the balance of Mg on the MgB 2 nanosheet surface changes as the material hydrogenates, as it is energetically favorable to trade a small number of Mg vacancies in Mg(BH 4 ) 2 for greater Mg coverage on the MgB 2 surface. To conclude, the exfoliation and creation of ultrathin layers is a promising new direction for 2D metal boride/borohydride research with the potential to achieve high-capacity reversible hydrogen storage at more moderate pressures and temperatures.

08 HYDROGEN↗
DOE OSTI2021

Crystallization of the P 3 Sn 4 Phase upon Cooling P 2 Sn 5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential

We performed molecular dynamics simulations to study the crystallization of the P3Sn4 phase from P 2 Sn 5 liquid using a machine learning (ML) interatomic potential with desirable efficiency and accuracy. Our results capture the liquid properties of P 2 Sn 5 at 1300 K, which is well above the melting temperature. The phase separation and crystallization are observed when P 2 Sn 5 liquid is cooled down below 832 and 505 K, respectively. The simulation results are in good agreement with the experimentally observed phase transformation behaviors and provide useful insights into the complex nucleation and crystallization process at the details of atomistic scale. Our work also demonstrated that ML interatomic potentials based on neural network deep learning are robust and capable of accurately describing the energetics and kinetics of complex materials through molecular dynamics simulations.

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

Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the “pinning” of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound.

Physics↗
DOE OSTI2026

The scientific case for concurrent neutron and X-ray scattering and spectroscopy

The interrogation of materials with X-rays or neutrons to determine structure, energetics, and dynamics is fundamental to advancing physical and chemical materials science and enabling innovative material technologies. A persistent challenge in materials development is that progress depends on understanding structure and dynamics across multiple length and time scales in increasingly complex, multicomponent systems featuring interfaces, heterogeneity, and hierarchical organization. Despite rapidly growing demands on materials characterization, current experimental approaches are almost exclusively based on isolated X-ray or neutron scattering and spectroscopy, reflecting a paradigm largely unchanged for decades. To assess the scientific need for a new experimental paradigm, a 3-day workshop sponsored by the U.S. National Science Foundation (NSF) was held at the SpringHill Suites, San Jose, California, from June 2 to 4, 2022. The workshop brought together 70 national and international experts who critically evaluated opportunities enabled by concurrent neutron and X-ray (NeX) scattering, spectroscopy, and imaging experiments. The participants reached a clear consensus that establishing NeX capabilities is crucial for advancing the science of complex materials in the United States. This report illustrates the scientific drivers for NeX experiments through representative examples spanning biomaterials, energy materials, soft matter, nanomaterials, quantum materials, geoscience, and applied materials research. The complementarity of neutrons and X-rays is essential for robust model development and refinement, particularly in multiphase and multicomponent systems. While joint refinement of data from separate experiments is valuable, concurrent measurements uniquely eliminate uncertainties arising from sample evolution, environmental drift, and irreproducibility associated with experiments performed at different locations and times. Realizing NeX capabilities will require the development of new instrumentation, data analysis frameworks, and robust sample environments compatible with both neutron and X-ray probes. Addressing these challenges will enable unambiguous interpretation of complex materials behavior and open new frontiers in materials research.

X-ray↗
NASA NTRS1979

Unfolding the air vanes on a supersonic air-launched missile

ASALM (Advanced Strategic Air-Launched Missile) is a supersonic air vehicle designed to be air-launched from a carrier aircraft. The four aft aerodynamic control vanes are folded to maximize the number of missiles carried on-board. The unfolding (erection) system must be small, energetic, fast, and strong. The materials selected and problems that arose during development of the unfolding system are described.

Wohltmann, M.↗
NASA NTRS1984

Space plasma high-voltage drainage experiment (A0054)

The objectives of this experiment are to place large numbers of dielectric samples under electric stress in space; to determine their in-space current drainage behavior; to recover, inspect, and further test these samples in laboratory facilities; and finally to specify allowable electric stress levels for these materials as applied to solar-array and thermal control coatings for prolonged exposure in space. These findings, in turn, will pace the design of encapsulated, lightweight, high-voltage solar arrays as well as the development of coating materials for spacecraft operation in energetic charged-particle environments such as that experienced at geosynchronous altitudes during magnetic substorms.

Taylor, W. W. L.↗
NASA NTRS1982

Parallel-processing with surface plasmons, a new strategy for converting the broad solar spectrum

A new strategy for efficient solar-energy conversion is based on parallel processing with surface plasmons: guided electromagnetic waves supported on thin films of common metals like aluminum or silver. The approach is unique in identifying a broadband carrier with suitable range for energy transport and an inelastic tunneling process which can be used to extract more energy from the more energetic carriers without requiring different materials for each frequency band. The aim is to overcome the fundamental 56-percent loss associated with mismatch between the broad solar spectrum and the monoenergetic conduction electrons used to transport energy in conventional silicon solar cells. This paper presents a qualitative discussion of the unknowns and barrier problems, including ideas for coupling surface plasmons into the tunnels, a step which has been the weak link in the efficiency chain.

Anderson, L. M.↗
NASA NTRS1992

Life systems for a lunar base

The Biosphere 2 project is pioneering work on life systems that can serve as a prototype for long-term habitation on the Moon. This project will also facilitate the understanding of the smaller systems that will be needed for initial lunar base life-support functions. In its recommendation for a policy for the next 50 years in space, the National Commission on Space urged, 'To explore and settle the inner Solar System, we must develop biospheres of smaller size, and learn how to build and maintain them' (National Commission on Space, 1986). The Biosphere 2 project, along with its Biospheric Research and Development Center, is a materially closed and informationally and energetically open system capable of supporting a human crew of eight, undertaking work to meet this need. This paper gives an overview of the Space Biospheres Ventures' endeavor and its lunar applications.

Nelson, Mark↗
NASA NTRS1995

Anisotropies observed within ejecta during solar particle onsets

The observation of solar energetic particle onsets within ejecta material suggests that the magnetic field topology of these ejecta is more likely to be that of a 'magnetic bottle' rooted at the Sun than that of a detached plasmoid-like structure. Another possibility is that only open field lines are present. We examine the anisotropies of particle onsets which onset inside ejecta material. A striking feature of a significant fraction of these events is that they show, at onset, strong flows from the east of the Sun, in contrast to the flows from the west usually observed at the onset of solar particle events outside of ejecta. This observation confirms that magnetic field lines can be strongly distorted inside ejecta so as to lie nearly opposite to the Parker spiral direction. This conclusion is fully consistent with the presence of looped magnetic structures in ejecta. If only open field lines are present, it is unclear how these large field line distortions could have been produced.

Richardson, I. G.↗
NASA NTRS2005

Proof-of-Concept Trajectory Designs for a Multi-Spacecraft, Low-Thrust Heliocentric Solar Weather Buoy Mission

A new solar weather mission has been proposed, involving a dozen or more small spacecraft spaced at regular, constant intervals in a mutual heliocentric circular orbit between the orbits of Earth and Venus. These solar weather buoys (SWBs) would carry instrumentation to detect and measure the material in solar flares, solar energetic particle events, and coronal mass ejections as they flowed past the buoys, serving both as science probes and as a radiation early warning system for the Earth and interplanetary travelers to Mars. The baseline concept involves placing a mothercraft carrying the SWBs into a staging orbit at the Sun-Earth L1 libration point. The mothercraft departs the L1 orbit at the proper time to execute a trailing-edge lunar flyby near New Moon, injecting it into a heliocentric orbit with its perihelion interior to Earth s orbit. An alternative approach would involve the use of a Double Lunar Swingby (DLS) orbit, rather than the L1 orbit, for staging prior to this flyby. After injection into heliocentric orbit, the mothercraft releases the SWBs-all equipped with low-thrust pulsed plasma thrusters (PPTs)-whereupon each SWB executes a multi-day low-thrust finite bum around perihelion, lowering aphelion such that each achieves an elliptical phasing orbit of different orbital period from its companions. The resulting differences in angular rates of motion cause the spacecraft to separate. While the lead SWB achieves the mission orbit following an insertion burn at its second perihelion passage, the remaining SWBs must complete several revolutions in their respective phasing orbits to establish them in the mission orbit with the desired longitudinal spacing. The complete configuration for a 14 SWB scenario using a single mothercraft is achieved in about 8 years, and the spacing remains stable for at least a further 6 years. Flight operations can be simplified, and mission risk reduced, by employing two mothercraft instead of one. In this scenario: the second mothercraft stays in a libration-point or DLS staging orbit until the first mothercraft has achieved nearly 180 separation from the Earth. The timing of the second mothercraft's subsequent lunar flyby is planned such that this spacecraft will be located 180 from the first mothercraft upon completion of its heliocentric circularization maneuvers. Both groups of satellites then only have to spread out over 180 to obtain full 360 coverage around the Sun.

Muller, Ronald↗
DOE OSTI2023

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Combustion Synthesis of Advanced Porous Materials in Microgravity Environment

Combustion synthesis, otherwise known as self-propagating high temperature synthesis (SHS), can be used to produce engineered advanced porous material implants which offer the possibility for bone ingrowth as well as a permanent structure framework for the long-term replacement of bone defects. The primary advantage of SHS is based on its rapid kinetics and favorable energetics. The structure and properties of materials produced by SHS are strongly dependent on the combustion reaction conditions. Combustion reaction conditions such as reaction stoichiometry, particle size, green density, the presence and use of diluents or inert reactants, and pre-heating of the reactants, will affect the exothermicity of the reaction. A number of conditions must be satisfied in order to obtain high porosity materials: an optimal amount of liquid, gas and solid phases must be present in the combustion front. Therefore, a balance among these phases at the combustion front must be created by the SHS reaction to successfully engineer a bone replacement material system. Microgravity testing has extended the ability to form porous products. The convective heat transfer mechanisms which operate in normal gravity, 1 g, constrain the combustion synthesis reactions. Gravity also acts to limit the porosity which may be formed as the force of gravity serves to restrict the gas expansion and the liquid movement during reaction. Infiltration of the porous product with other phases can modify both the extent of porosity and the mechanical properties.

Zhang, X.↗
NASA NTRS1989

Working group written presentation: Trapped radiation effects

The results of the Trapped Radiation Effects Panel for the Space Environmental Effects on Materials Workshop are presented. The needs of the space community for new data regarding effects of the space environment on materials, including electronics are listed. A series of questions asked of each of the panels at the workshop are addressed. Areas of research which should be pursued to satisfy the requirements for better knowledge of the environment and better understanding of the effects of the energetic charged particle environment on new materials and advanced electronics technology are suggested.

Vampola, Alfred L.↗
DOE OSTI2023

Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials

A major obstacle for machine learning (ML) in chemical science is the lack of physically informed feature representations that provide both accurate prediction and easy interpretability of the ML model. In this work, we describe adsorption systems using novel two-dimensional energy histogram (2D-EH) features, which are obtained from the probe-adsorbent energies and energy gradients at grid points located throughout the adsorbent. The 2D-EH features encode both energetic and structural information of the material and lead to highly accurate ML models (coefficient of determination R2 ~ 0.94–0.99) for predicting single-component adsorption capacity in metal–organic frameworks (MOFs). Here, we consider the adsorption of spherical molecules (Kr and Xe), linear alkanes with a wide range of aspect ratios (ethane, propane, n-butane, and n-hexane), and a branched alkane (2,2-dimethylbutane) over a wide range of temperatures and pressures. The interpretable 2D-EH features enable the ML model to learn the basic physics of adsorption in pores from the training data. We show that these MOF-data-trained ML models are transferrable to different families of amorphous nanoporous materials. We also identify several adsorption systems where capillary condensation occurs, and ML predictions are more challenging. Nevertheless, our 2D-EH features still outperform structural features including those derived from persistent homology. The novel 2D-EH features may help accelerate the discovery and design of advanced nanoporous materials using ML for gas storage and separation in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗