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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dissecting Critical Factors for Electrochemical CO 2 Reduction on Atomically Precise Au Nanoclusters

Here, this work investigates the critical factors impacting electrochemical CO 2 reduction reaction (CO 2 RR) using atomically precise Au nanoclusters (NCs) as electrocatalysts. First, the influence of size on CO 2 RR is studied by precisely controlling NC size in the 1–2.5 nm regime. We find that the electrocatalytic CO partial current density increases for smaller NCs, but the CO Faradaic efficiency (FE) is not directly associated with the NC size. This indicates that the surface-to-volume ratio, i.e. the population of active sites, is the dominant factor for determining the catalytic activity, but the selectivity is not directly impacted by size. Second, we compare the CO 2 RR performance of Au 38 isomers (Au 38 Q and Au 38 T) to reveal that structural rearrangement of identical size NCs can lead to significant changes in both CO 2 RR activity and selectivity. Au 38 Q shows higher activity and selectivity towards CO than Au 38 T, and density functional theory (DFT) calculations reveal that the average formation energy of the key *COOH intermediate on the proposed active sites is significantly lower on Au 38 Q than Au 38 T. These results demonstrate how the structural isomerism can impact stabilization of reaction intermediates as well as the overall CO 2 RR performance of identical size Au NCs. Overall, this work provides important structure–property relationships for tailoring the NCs for CO 2 RR.

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

Planar, longitudinal, compressive waves in solids: Thermodynamics and uniaxial strain restrictions

A new tri-axial pressure-based constitutive expression has been found using Cauchy's stress tensor. This stress state emphasizes pressure and shear stress. The description is a pressure plus an effective shear stress allowing for a constitutive law based on atomic solid-state phase changes in crystalline cells due to pressure plus shear-based dislocation motion commonly associated with plasticity. Pressure has a new role in the material's constitutive response as it is separated from plasticity. The thermo-mechanical system describes third-order Gibbs’ expressions without specific volume restrictions placed upon the material. Isothermally, the ratio of heat to shear work in elastic copper is shown to approach zero at a very low temperature and become larger than one as temperature approaches melting. Wave compression models investigated are elastic and plastic: in fully elastic materials, the planar wave is restricted by Poisson's effect although plastic shear changes this constraint. Plastic deformation, dominated by dissipative shear stresses in uniaxial strain, heats the material while excluding phase changes from hydrostatic pressures. The material properties per se across Hugoniot shocks are described with entropy concepts. Shock waves are exceedingly complex since the constitutive laws are linked at extreme temperatures, pressures, and shear stresses. Isothermal, isentropic, isochoric, and iso-shear conditions are used throughout with Jacobian algebra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Symplectic effective field theory for nuclear structure studies

Here, a Symplectic Effective Field Theory that unveils the observed emergence of symplectic symmetry in atomic nuclei is advanced. Specifically, starting from a simple extension of the harmonic-oscillator Lagrangian, an effective field theory applied against symplectic basis states is shown to yield a Hamiltonian system with one fitted parameter. The scale of the system can be determined self consistently as the ratio of the average volume of a nucleus assumed to be spherical to its volume as determined by the average number of oscillator quanta, which is stretched by the fact that the plane-wave solution satisfies the equations of motion at every order without the need for perturbative corrections. As an application of the theory, results for 20 Ne, 22 Ne and 22 Mg are presented that yield energy spectra, B(E2) values, and matter radii in good agreement with experimentally measured results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Permanent Magnets Featuring Heavy Main Group Elements for Magnetic Anisotropy

Permanent magnets are the functional component of electric motors and generators found in numerous renewable energy applications. To improve energy conversion in such applications, we require fundamentally new magnets that generate higher magnetic flux per volume while retaining the properties conferred by rare-earth elements incorporated into current technologies. We hypothesize that by engendering a covalent interaction between two elements, we can access a new regime of magnetic materials where the two components of a magnetic moment—spin and orbital angular momentum—come from two separate atoms to form a complete magnetic moment. Our previous research utilized high-pressure conditions to discover two new candidate materials ideal for assessing this hypothesis. The first material, FeBi 2 , enables the study of an unprecedented solid state metal-metal bonding interaction. The second, MnBi 2 represents the second member of the promising Mn–Bi family known for its magnetic properties. Importantly, MnBi 2 is isostructural to FeBi 2 . Together these chemically simple but magnetically rich materials provide an elegant platform for elucidating fundamental design principals of magnetic anisotropy while inspiring the synthesis of new magnetic materials. More generally, solid-state chemistry remains a synthetic black box. To fully harness the potential of such new materials, it is vital to create a window into both the structure and the properties of our high-pressure materials. One missing area of importance to energy science is high-pressure magnetometry. To this end, we assessed the magnetic structure of these materials through two objectives: (1) we performed magnetometry measurements at high-pressures, including performing high-pressure X-ray Magnetic Circular Dichroism (XMCD) experiments on these materials that are only synthesized at high-pressure and cannot be recovered to ambient conditions and (2) we targeted the recovery of these materials using dynamic compression approaches, starting with laser shock techniques. Future directions include expanding our focus to ternary phase space, employing high-throughput computational approaches to direct our search for magnetic materials across the Periodic Table. This award was originated at Northwestern, and reopened as a new grant at MIT. This is the close out for Northwestern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Effective path length corrections in beam-beam scattering experiments

The effect of the change of scattering geometry with scattering angle in beam-beam experiments is investigated. Atomic (molecular) target distributions associated with static gas, orifice, tube, capillary array (with and without further collimation), and jet sources have been considered in model calculations for a number of commonly used electron scattering geometries. The relationship between scattering intensity, cross section, and the geometrical integral called 'effective path length' is derived. Volume correction factors (the reciprocal of effective path length) have been calculated for sample cases to illustrate the effect of various beam and scattering geometry characteristics. The validity of the model calculation has been experimentally verified. Most of the commonly used scattering geometries require significant correction of the scattering intensity distributions, but with proper planning scattering geometries can be designed such that the intensity and the cross section angular distribution are identical within 1%.

Brinkmann, R. T.↗
DOE OSTI2025

Theory meets experiment: Insights into structure and magnetic properties of Fe 1-x Ni x B alloy

Here, we studied the structural and magnetic properties of the solid solution Fe 1-x Ni x B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray spectroscopy reveal that the Fe 1-x Ni x B solid solution crystallizes in the β-FeB structure type up to x = 0.6–0.7 and exhibits anisotropic unit cell volume contraction with increasing Ni concentration. Magnetic measurements showed a transition from ferromagnetism to paramagnetism around x = 0.7. For x = 0.5, the low (< 0.3 μ B ) magnetic moments suggest itinerant magnetism despite the relatively high Curie temperature (up to 225 K). Theoretical calculations indicated different types of magnetic orderings depending on the Fe/Ni atomic order, with the antiferromagnetic state being stable for ordered FeNiB 2 , whereas the ground state is ferromagnetic for the disordered alloy. Calculations also predicted the coexistence of low- and high-spin states in Fe atoms around the composition with x = 0.5, in line with the experimental evidence from 57 Fe Mössbauer spectroscopy. The two magnetically distinct Fe sites for x = 0.3, 0.4, and 0.5 observed by 57 Fe Mössbauer spectroscopy can also be interpreted as two magnetically different regions or clusters. The formation of these clusters could affect the critical behavior near a quantum magnetic transition based on a potential ferromagnetic quantum critical point identified computationally and experimentally near x = 0.64. This work highlights the complex interplay between structure and magnetism in Fe 1-x Ni x B alloys, suggesting areas for future research on quantum critical behavior.

Bhaskar, Gourab [Iowa State Univ., Ames, IA (Unite↗
DOE OSTI2020

The lattice parameter – composition relationship of the body centered cubic uranium-niobium alloys

In this paper, in-situ time-of-flight neutron diffraction experiments were performed on uranium-niobium alloy with 6 wt% Nb to study the lattice parameter-composition relationship for the body centered cubic (bcc) alloys. Based on lattice-parameter measurements of Nb-supersaturated γs phase over the range of 450 – 790 °C, an improved Vegard's-type relationship was established for determination of Nb concentrations at elevated temperatures. Neutron diffraction data were also collected as a function of aging time over the 450 - 600 °C range when γs phase decomposed isothermally into the mixture of orthorhombic α-U and Nb-rich bcc phase, as well as at room-temperature on the alloys aged ex-situ at 500 °C up to five years. From these measurements, the average Nb concentrations in the bcc phase were determined based on the Rietveld refinements of weight fraction and mass conservation relations (lever rule). Over the 15at% – 78at% range of Nb concentrations that correspond to different experimental aging times, the lattice parameters at constant temperatures exhibit a nonlinear S-shaped variation with Nb concentration, and the associated excess volumes of mixing can be described by a subregular solution model of the Redlich–Kister type of polynomial. Over the full range of composition the S-shaped deviation from Vegard's law can be modeled using a combination of an elastic continuum model and a perturbation to the radii of the solute atoms in the solvent, suggesting that electronic interactions between solute and solvent atoms could play an important role in the compositional dependence of lattice parameter for the γ-phase U-Nb alloys. While Vegard's law is a straightforward and reasonably good approximation for the bcc solid solutions in the U-Nb system, the Nb concentrations determined from the weight fraction refinements of diffraction data provide internally consistent, mass-conserving estimates of solute redistribution for the monotectoid reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Results from the Baksan Experiment on Sterile Transitions (BEST)

The Baksan Experiment on Sterile Transitions (BEST) was designed to investigate the deficit of electron neutrinos 𝜈𝑒 observed in previous gallium-based radiochemical measurements with high-intensity neutrino sources, commonly referred to as the “gallium anomaly,” which could be interpreted as evidence for oscillations between 𝜈𝑒 and sterile neutrino (𝜈 𝑠 ) states. A 3.414-MCi 51 Cr 𝜈 𝑒 source was placed at the center of two nested Ga volumes and measurements were made of the production of 71 Ge through the charged current reaction, 71 Ga ⁢(𝜈 𝑒 ,𝑒 − ) ⁢71 Ge, at two average distances. The measured production rates for the inner and the outer targets, respectively, are [54.9$^{+2.5}_{−2.4}$⁢(stat) ± 1.4⁢(syst)] and [55.6$^{+2.7}_{−2.6}$⁢(stat) ± 1.4⁢(syst)] atoms of 71 Ge/𝑑. The ratio (𝑅) of the measured rate of 71 Ge production at each distance to the expected rate from the known cross section and experimental efficiencies are 𝑅 in = 0.79 ± 0.05 and 𝑅 out = 0.77 ± 0.05. The ratio of the outer to the inner result is 0.97 ± 0.07, which is consistent with unity within uncertainty. The rates at each distance were found to be similar, but 20%–24% lower than expected, thus reaffirming the anomaly. Furthermore, these results are consistent with 𝜈 𝑒 → 𝜈 𝑠 oscillations with a relatively large Δ⁢𝑚 2 (>0.5 eV 2 ) and mixing sin 2 ⁡2⁢𝜃 (≈ 0.4).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Experiments with the low melting indium-bismuth alloy system

The following is a laboratory experiment designed to create an interest in and to further understanding of materials science. The primary audience for this material is the junior high school or middle school science student having no previous familiarity with the material, other than some knowledge of temperature and the concepts of atoms, elements, compounds, and chemical reactions. The objective of the experiment is to investigate the indium-bismuth alloy system. Near the eutectic composition, the liquidus is well below the boiling point of water, allowing simple, minimal hazard casting experiments. Such phenomena as metal oxidation, formation of intermetallic compound crystals, and an unusual volume increase during solidification could all be directly observed. A key concept for students to absorb is that properties of an alloy (melting point, mechanical behavior) may not correlate with simple interpolation of properties of the pure components. Discussion of other low melting metals and alloys leads to consideration of environmental and toxicity issues, as well as providing some historical context. Wetting behavior can also be explored.

Krepski, Richard P.↗
NASA NTRS1994

NASA Propulsion Engineering Research Center, Volume 2

This is the second volume in the 1994 annual report for the NASA Propulsion Engineering Research Center's Sixth Annual Symposium. This conference covered: (1) Combustors and Nozzles; (2) Turbomachinery Aero- and Hydro-dynamics; (3) On-board Propulsion systems; (4) Advanced Propulsion Applications; (5) Vaporization and Combustion; (6) Heat Transfer and Fluid Mechanics; and (7) Atomization and Sprays.

Source record↗
NASA NTRS2002

Entropically Driven Self-Assembly of Colloidal Crystals on Templates in Space

These experiments aim to create new colloidal crystalline materials, to study the assembly and thermodynamics of these materials, to measure the optical properties of these materials. and to fix the resulting structures so that they can be brought back and studied on earth. In microgravity, the elimination of particle sedimentation effects creates a purely "thermodynamic" environment for colloidal suspensions wherein particle size, volume fraction, and interparticle interactions are the primary determinants of the assembled structures. We will control the colloidal assembly process using attractive, entropic particle interactions brought about by the depletion effect. By using attractive interactions for colloidal assembly we create conditions for growth that resemble those associated with "conventional" microscopic systems such as atoms and molecules. This approach differs qualitatively from the more common "space-filling" mode of colloidal crystal growth that is driven purely by packing constraints. It is anticipated that at least some of the solidified structures will survive reentry to earth's gravitational field, and that their optical, magnetic, and electrical properties can then be studied in detail upon return.

Yodh, Arjun G.↗
DOE OSTI2020

Imaging Based Detector with Efficient Scintillators for Neutron Diffraction Measurements

The Anger Camera developed by the detector group at the Oak Ridge National Laboratory was utilized for the present work for its unique advantage of employing multiple modules to obtain large active measurement area for detecting diffracted/scattered thermal neutrons. Considering the relatively small flux associated with diffracted/scattered neutrons, suitable efficiency with high spatial resolution is a requirement for utilizing two-dimensional imaging detectors. The potential to implement pulse shape (in addition to pulse height) discrimination-based scintillators further enhances the ability to detect diffracted neutrons with improved signal to noise ratio. In this paper, initial results associated with 6Li glass-based scintillator will be presented. The authors explored the feasibility of using this system to detect and quantify diffraction peaks and peak shifts at the Neutron Residual Stress Facility (NRSF2), High Flux Isotope Reactor (HFIR) in the Oak Ridge National Laboratory (ORNL). Suitable camera mounting and shielding had to be developed. Reference measurements using polycrystalline powders with known atomic planar spacing will be discussed along with measurement settings associated with expected resolution for peak shift measurements. Initial results are promising and demonstrate that a suitable scintillation-based neutron detecting system is viable for residual stress-based diffraction measurements. Small area detectors are also feasible with suitable consideration to scattering volume and distance to detector.

Seals, Matthew↗
DOE OSTI2023

Pattern of global spin alignment of ϕ and K*0 mesons in heavy-ion collisions

The strong force, as one of the four fundamental forces at work in the universe, governs interactions of quarks and gluons, and binds together the atomic nucleus. Notwithstanding decades of progress since Yukawa first developed a description of the force between nucleons in terms of meson exchange 1 , a full understanding of the strong interaction remains a major challenge in modern science. One remaining difficulty arises from the non-perturbative nature of the strong force, which leads to the phenomenon of quark confinement at distance scales on the order of the size of the proton. Here we show that in relativistic heavy-ion collisions, where quarks and gluons are set free over an extended volume, two species of produced vector (spin-1) mesons, namely φ and K∗0 , emerge with a surprising pattern of global spin alignment. In particular, the global spin alignment for φ is unexpectedly large, while that for K∗0 is consistent with zero. The observed spin-alignment pattern and magnitude for the φ cannot be explained by conventional mechanisms, while a model with strong force fields2, 3 accommodates the current data. This is the first time that the strong force field is experimentally supported as a key mechanism that leads to global spin alignment. We extract a quantity proportional to the intensity of the field of the strong force. Within the framework of the Standard Model, where the strong force is typically described in the quark and gluon language of Quantum Chromodynamics, the field being considered here is an effective proxy description. This is a qualitatively new class of measurement, which opens a new avenue for studying the behaviour of strong force fields via their imprint on spin alignment.

Abdallah, M. S.↗
DOE OSTI2023

Transitional Structures with Continuous Variations in Atomic Positions from Anatase to Rutile Improve Photocatalytic Activity

Abstract TiO 2 polymorphs have distinct properties that are widely employed in various applications. However, mechanisms of transformations between these polymorphs are not fully understood, especially at atomic scale, inhibiting advancing the design and application of the transitional phases. Here, based on results from semi‐in situ transmission electron microscopy, density functional theory, and X‐ray photoemission experiments, a physical picture of transitional structures is discovered, in which continuous variations in atomic positions form along a previously unreported anatase‐to‐rutile phase transformation path of [010] A –to–[] R and (004) A –to– (011) R . These gradient structures give rise to continuous band bending, which promotes electron‐hole separation and inhibits their recombination across the bulk of the particles, leading to a large functionally active volume fraction and resulting in high photoactivity. These findings suggest that interphase matter based on extended gradient structures can be designed to advance new functions not achievable using abrupt interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhancing Composite Toughness Through Hierarchical Interphase Formation

High strength and ductility are highly desired in fiber-reinforced composites, yet achieving both simultaneously remains elusive. A hierarchical architecture is developed utilizing high aspect ratio chemically transformable thermoplastic nanofibers that form covalent bonding with the matrix to toughen the fiber-matrix interphase. The nanoscale fibers are electrospun on the micrometer-scale reinforcing carbon fiber, creating a physically intertwined, randomly oriented scaffold. Unlike conventional covalent bonding of matrix molecules with reinforcing fibers, here, the nanofiber scaffold is utilized - interacting non-covalently with core fiber but bridging covalently with polymer matrix - to create a high volume fraction of immobilized matrix or interphase around core reinforcing elements. This mechanism enables efficient fiber-matrix stress transfer and enhances composite toughness. Molecular dynamics simulation reveals enhancement of the fiber-matrix adhesion facilitated by nanofiber-aided hierarchical bonding with the matrix. The elastic modulus contours of interphase regions obtained from atomic force microscopy clearly indicate the formation of stiffer interphase. These nanoengineered composites exhibit a ≈60% and ≈100% improved in-plane shear strength and toughness, respectively. This approach opens a new avenue for manufacturing toughened high-performance composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of ion irradiation effects on mineral analogues of concrete aggregates

Irradiation can cause prominent damage to reactor concrete aggregates leading to amorphization, strength and modulus decrease, radiation induced volume expansion (RIVE) and micro-cracking, which limits their long-term performance. Here, to develop an improved understanding of irradiation effects in concrete, three mineral analogues of concrete aggregates (limestone, marble and quartzite) were irradiated by 5.5 MeV He ions and 13 MeV Ni ions to surface doses of 0.011 displacements per atom (dpa) and 0.23 dpa, respectively, at room temperature. The two different ion species allow irradiation spectrum effects (ionizing and displacive) to be examined. Irradiation induced cracks were observed in He irradiated limestone and marble, and Ni irradiated quartzite. Full amorphization was observed in Ni irradiated quartzite with 14.3 % RIVE, and ∼25 % hardness and modulus decrease, while almost no change was observed in He irradiated quartzite except 4.35 % RIVE, revealing a possible ionization enhanced diffusion effect for high energy light ions. Furthermore, partial amorphization was observed in Ni irradiated marble and limestone matrix with a 12 % hardness decrease in marble while no amorphization was observed for He irradiation with a 20 % hardness increase in limestone matrix. The role of knock-on damage and irradiation spectrum on amorphization, volumetric expansion and mechanical property changes are discussed. Moreover, the onset and critical doses for amorphization and RIVE in quartz are obtained for ion irradiations at room temperature. The dose dependence of RIVE exhibits a delay compared to the amorphization behavior. The superior irradiation resistance of calcite phase compared to quartz phase implies there could be advantages to using calcareous aggregates and lowering the usage of siliceous aggregates for concrete in nuclear power plants for extended operation beyond 60 years. However, other effects such as corrosion, aging and reactions during severe accidents should also be considered, and further investigations are needed.

Amorphous↗
DOE OSTI2022

EWALD: A macromolecular diffractometer for the second target station

Revealing the positions of all the atoms in large macromolecules is powerful but only possible with neutron macromolecular crystallography (NMC). Neutrons provide a sensitive and gentle probe for the direct detection of protonation states at near-physiological temperatures and clean of artifacts caused by x rays or electrons. Currently, NMC use is restricted by the requirement for large crystal volumes even at state-of-the-art instruments such as the macromolecular neutron diffractometer at the Spallation Neutron Source. EWALD’s design will break the crystal volume barrier and, thus, open the door for new types of experiments, the study of grand challenge systems, and the more routine use of NMC in biology. EWALD is a single crystal diffractometer capable of collecting data from macromolecular crystals on orders of magnitude smaller than what is currently feasible. The construction of EWALD at the Second Target Station will cause a revolution in NMC by enabling key discoveries in the biological, biomedical, and bioenergy sciences.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗