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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multiple incommensurate magnetic states in the kagome antiferromagnet Na 2 Mn 3 Cl 8

The kagome lattice can host exotic magnetic phases arising from frustrated and competing magnetic interactions. However, relatively few insulating kagome materials exhibit incommensurate magnetic ordering. Here, we present a study of the magnetic structures and interactions of antiferromagnetic Na 2 Mn 3 Cl 8 with an undistorted Mn 2+ kagome network. Using neutron-diffraction and bulk magnetic measurements, we show that Na 2 Mn 3 Cl 8 hosts two different incommensurate magnetic states, which develop at T N1 = 1.6 K and T N2 = 0.6 K. Magnetic Rietveld refinements indicate magnetic propagation vectors of the form q=(q x , q y , $\frac{3}{2}$), and our neutron-diffraction data can be well described by cycloidal magnetic structures. By optimizing exchange parameters against magnetic diffuse-scattering data, we show that the spin Hamiltonian contains ferromagnetic nearest-neighbor and antiferromagnetic third-neighbor Heisenberg interactions, with a significant contribution from long-ranged dipolar coupling. This experimentally determined interaction model is compared with density-functional-theory simulations. Using classical Monte Carlo simulations, we show that these competing interactions explain the experimental observation of multiple incommensurate magnetic phases and may stabilize multi-q states. Here, our results expand the known range of magnetic behavior on the kagome lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effect of Different Forms of Application of a Laser Surface Treatment on Fatigue Crack Growth of an AA6013-T4 Aluminum Alloy

This work analyzes the effect of surface-localized laser heating treatment on the fatigue crack growth (FCG) rate on region II of the sigmoidal da/dN × ΔK curve of an aerospace-grade AA6013-T4 aluminum alloy sheet with 1.3 mm thickness. The influence on microstructure changes is also evaluated. Aiming to improve the FCG resistance without changing the mechanical behavior of the alloy, a Yb:fiber laser beam is defocused to generate a laser spot diameter of 2 mm, using 200 W power and a laser speed of 2 mm/s. Two laser lines are applied over fatigue C(T) specimens in two different forms: on only one and on both lateral specimen surfaces. Guinier–Preston zones, dispersoids and coarse constituent particles are found on the base material. On the heat-treated material, the same precipitates and also β′ and Q′ precipitates are found. These microstructural variations due to the laser thermal cycle, together with the presence of induced compressive residual stresses, improved the fatigue behavior of the material. The FCG retardation is optimized when two laser lines were applied on both lateral surfaces of the specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning Oxygen Redox Reaction through the Inductive Effect with Proton Insertion in Li-Rich Oxides

As a parent compound of Li-rich electrodes, Li 2 MnO 3 exhibits high capacity during the initial charge; however, it suffers notoriously low Coulombic efficiency due to oxygen and surface activities. Here, we successfully optimize the oxygen activities toward reversible oxygen redox reactions by intentionally introducing protons into lithium octahedral vacancies in the Li 2 MnO 3 system with its original structural integrity maintained. Combining structural probes, theoretical calculations, and resonant inelastic X-ray scattering results, a moderate coupling between the introduced protons and lattice oxygen at the oxidized state is revealed, which stabilizes the oxygen activities during charging. Such a coupling leads to an unprecedented initial Coulombic efficiency (99.2%) with a greatly improved discharge capacity of 302 mAh g -1 in the protonated Li 2 MnO 3 electrodes. These findings directly demonstrate an effective concept for controlling oxygen activities in Li-rich systems, which is critical for developing high-energy cathodes in batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Micellar Mimicry of Intermetallic C14 and C15 Laves Phases by Aqueous Lyotropic Self-Assembly

Concentration-dependent supramolecular self-assembly of amphiphilic molecules in water furnishes a variety of nanostructured lyotropic liquid crystals (LLCs), which typically display high symmetry bicontinuous network and discontinuous micellar morphologies. Aqueous dispersions of soft spherical micelles derived from small molecule amphiphile hydration typically pack into exemplary body-centered cubic and closest-packed LLCs. However, investigations of hydrated mixtures of the ionic surfactant tetramethylammonium decanoate loaded with 40 wt % n-decane (TMADec-40) revealed the formation of a high symmetry bicontinuous double diamond LLC, as well as cubic C15 and hexagonal C14 Laves LLC phases that mirror the MgCu 2 and MgZn 2 intermetallic structure types, respectively. Detailed small-angle X-ray scattering analyses demonstrate that the complex C15 and C14 LLCs exhibit large unit cells, in which 12 or more ~3–4 nm diameter micelles of multiple discrete sizes arrange into tetrahedral close packing arrangements with exceptional long-range translational order. The symmetry breaking that drives self-assembly into these low-symmetry LLC phases is rationalized in terms of a frustrated balance between maximizing counterion-mediated micellar cohesion within the ensemble of oil-swollen particles, while simultaneously optimizing local spherical particle symmetry to minimize molecular-level variations in surfactant solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Conversion of Syngas-Derived C2+ Mixed Oxygenates to C3-C5 Olefins over ZnxZryOz Mixed Oxides Catalysts

In this study we report on a ZnxZryOz mixed oxide type catalyst capable of converting a syngas-derived C2+ mixed oxygenate feedstock to isobutene-rich olefins. Aqueous model feed comprising of ethanol, acetaldehyde, acetic acid, ethyl acetate, methanol, and propanol was used as representative liquid product derived from a Rh-based mixed oxygenate synthesis catalyst. Greater than 50% carbon yield to C3-C5 mixed olefins was demonstrated when operating at 400-450oC and 1 atm. In order to rationalize formation of the products observed feed components were individually evaluated. Major constituents of the feed mixture (ethanol, acetaldehyde, acetic acid, and ethyl acetate) were found to produce isobutene-rich olefins. C-C coupling was also demonstrated for propanol feedstock - a minor constituent of the mixed oxygenate feed - producing branched C6 olefins, revealing scalability to alcohols higher than ethanol following an analogous reaction pathway. Using ethanol and propanol feed mixtures, cross-coupling reactions produced mixtures of C4, C5, and C6 branched olefins. The presence of H2 in the feed was found to facilitate hydrogenation of the ketone intermediates, thus producing straight chain olefins as byproducts. While activity loss from coking is observed complete catalyst regeneration is achieved by employing mild oxidation. For conversion of the mixed oxygenate feed a Zr/Zn ratio of 2.5 and a reaction temperature of 450oC provides the best balance of stability, activity, and selectivity. X-ray diffraction and scanning transmission electron microscopy analysis reveals the presence of primarily cubic phase ZrO2 and a minor amount of the monoclinic phase, with ZnO being highly dispersed in the lattice. The presence of ZnO appears to stabilize the cubic phase resulting in less monoclinic phase as the ZnO concentration increases. Infrared spectroscopy shows the mixed oxide acid sites are characterized as primarily Lewis type acidity. The direct relationship between isobutene production and the ratio of basic/acidic sites was demonstrated. An optimized balance of active sites for isobutene production from acetone was obtained with a basic/acidic site ratio of ~2. This technology for the conversion of aqueous mixtures of C2+ mixed oxygenates provides significant advantages over other presently studied catalysts in that its unique properties permit the utilization of a variety of feeds in a consistently selective manner.

biomass, catalyst, mixed oxides, ethanol, acetic a↗
DOE OSTI2025

Weak phonon coupling to nematic quantum critical mode in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2

Here, in this work, we investigate the softening of the in-plane transverse acoustic phonon driven by electronic nematicity in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2 using inelastic x-ray scattering, with a focus on the optimally doped sample (𝑥 = 0.31) sample—a system exhibiting signatures of a putative nematic quantum critical point and minimal disorder among iron pnictides. We observe only a modest softening of the phonon frequency and no evidence of critical damping, suggesting that the nematic quantum critical fluctuations couple only weakly to the lattice from our quantum critical model. Given the close proximity of the structural and magnetic transition temperatures in the underdoped sample—which implies that spin-nematic fluctuations couple strongly to the lattice—we conjecture that the quantum critical nematic fluctuations are predominantly orbital in origin.

Wu, S. [University of California, Berkeley, CA (Un↗
DOE OSTI2024

Exploring thermal equilibria of the Fermi-Hubbard model with variational quantum algorithms

Here, this study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at heightened temperatures in condensed matter systems. Conventional computational methods encounter challenges, especially in managing chemical potential, prompting exploration into Hamiltonian approaches. Despite the promise of quantum algorithms, their efficacy is hampered by coherence limitations when simulating extended imaginary time evolution sequences. To overcome these constraints, this research focuses on optimizing variational quantum algorithms to probe the thermal properties of the Fermi-Hubbard model. Physics-inspired circuit designs are tailored to alleviate coherence constraints, facilitating a more comprehensive exploration of materials at elevated temperatures. Our study demonstrates the potential of variational algorithms in simulating the thermal properties of the Fermi-Hubbard model while acknowledging limitations stemming from error sources in quantum devices and encountering barren plateaus.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Metalorganic chemical vapor deposition-regrown Ga-rich InGaP films on SiGe virtual substrates for Si-based III-V optoelectronic device applications

Ga-rich InGaP materials are attractive applications for yellow-green spectral range optoelectronics such as light-emitting diodes and solar cells on silicon substrate. Bulk, Ga-rich InGaP films grown by metalorganic chemical vapor deposition on SiGe virtual substrates were investigated in the V/III compositional ratio range of 44.3–402 using chamber pressures from 100 to 200 mbar. These films were nominally lattice matched to the SiGe virtual substrate with a bandgap energy of 2.07–2.09 eV at low temperature (10 K). The authors show that the surface morphology of the Ga-rich InGaP films was dependent on the growth conditions, including the V/III gas phase ratio, pressure, and growth rate. By optimizing the growth conditions, the authors achieved improved surface morphologies of the Ga-rich InGaP films. The hillock density of the films produced using a V/III gas phase ratio of 44.3 and 75.4, a growth pressure of 100 mbar, and a growth rate of 0.9 μm/h was about an order of magnitude lower (30.3–50 × 104 cm−2) than that observed using higher V/III gas phase ratios such as 201 and 402. An increase in luminescence efficiency of Ga-rich InGaP materials was observed when the hillock density is lower. The authors discuss the mechanisms of the hillock formation.

Kim, TaeWan↗
DOE OSTI2018

STATUS OF THE JLEIC ION COLLIDER RING DESIGN

We present an update on the lattice design and beam dynamics study of the ion collider ring of JLEIC (Jefferson Lab Electron Ion Collider). The collider ring consists of two 261.7 degree arcs connected by two straight sections crossing each other. One of the straights houses an interaction region (IR) and is shaped to make a 50 mrad crossing angle with the electron beam at the interaction point (IP) to meet physics requirements. The forward acceptance requirements downstream of the IP in the ion direction lead to an asymmetric IR lattice design. The detector solenoid effects and the multipole fields of the IR magnets further complicate this picture. In this paper, compensation of the detector solenoid effects is considered together with orbit correction and multipole effects. We also study local compensation of the magnet multipoles using dedicated multipole correctors. And an optimization of the betatron tunes is also presented.

Wei, Guohui↗
DOE OSTI2018

High Precision Integrated Beam-Position and Emittance Monitor

The purpose of this project was to design and build a set of resonant cavity beam diagnostics including a monopole cavity, two dipole cavities, and a quadrupole mode cavity. An array of such diagnostics placed in an accelerator FODO lattice can be used to reconstruct beam emittance and envelope information on a pulse-by-pulse basis. In this project a more efficient quadrupole cavity shape was discovered which could provide the required sensitivity with just two cells vs. nine cells as originally envisioned. This new design was studied and optimized with RF simulation programs, followed by mechanical specifications and drawings, and fabrication of the diagnostics. The device was tested with a relativistic electron beam at Brookhaven National Laboratory ATF accelerator.

43 PARTICLE ACCELERATORS↗
NASA NTRS1993

InGaAs concentrator cells for laser power converters and tandem cells

In(0.53)Ga(0.47)As N-on-P concentrator cells were made as part of an effort to develop 1.315 micron laser power converters. The 1.315 micron laser power conversion efficiency was estimated as 29.4 percent (at 5.57 W/cm(sup 2)) based on an 86 percent measured external quantum efficiency at 1.315 microns, and a measured open circuit voltage (484 mV), and fill-factor (67 percent) at the equivalent AM0 short-circuit photocurrent (5.07 A/cm(sup 2)). A 13.5 percent percent AMO efficiency was achieved at 89 suns and 25 C. Measured one-sun and 100-sun AMO efficiency, log I-V analysis, and quantum efficiency are presented for InGaAs cells with and without InP windows to passivate the front surface. Windowed cells performed better at concentration than windowless cells. Lattice mismatch between InGaAs epilayers and InP substrate was less than 800 ppm. Theoretical efficiency is estimated for 1.315 microns laser power converters versus the bandgap energy. Adding aluminum to InGaAs to form In(x)Al(y)Ga(1-x-y)As is presented as a way to achieve an optimal bandgap for 1.315 microns laser power conversion.

Wojtczuk, S.↗
NASA NTRS2017

Extension of HCDstruct for Transonic Aeroservoelastic Analysis of Unconventional Aircraft Concepts

A substantial effort has been made to implement an enhanced aerodynamic modeling capability in the Higher-fidelity Conceptual Design and structural optimization tool. This additional capability is needed for a rapid, physics-based method of modeling advanced aircraft concepts at risk of structural failure due to dynamic aeroelastic instabilities. To adequately predict these instabilities, in particular for transonic applications, a generalized aerodynamic matching algorithm was implemented to correct the doublet-lattice model available in Nastran using solution data from a priori computational fluid dynamics anal- ysis. This new capability is demonstrated for two tube-and-wing aircraft configurations, including a Boeing 737-200 for implementation validation and the NASA D8 as a first use case. Results validate the current implementation of the aerodynamic matching utility and demonstrate the importance of using such a method for aircraft configurations featuring fuselage-wing aerodynamic interaction.

Quinlan, Jesse R.↗
DOE OSTI2017

Cu substituted CeCo 5 : New optimal permanent magnetic material with reduced criticality

A comprehensive theoretical prediction using a mechanism of site substitution confirms the crucial role of Cu in enhancing the capabilities of CeCo 5 as a competitive magnet with its known high coercivity. A remarkable enhancement of magnetic anisotropy energy (MAE) of 3.09 meV/f.u. and 2.94 meV/f.u. without significant decrease of magnetic moment is found for 10% and 5% Cu substitution at 2c sites of the hexagonal lattice. Our calculations predict the increment of coercivity and magnetocrystalline anisotropy (1.6 times) compared to pristine CeCo 5 . Furthermore, the exceptional enhancement in MAE is due to the formation of asymmetric charge hybridization among the Cu (2c) and Co (both 2c and 3g) sites along the uniaxial direction. Because of this asymmetric charge distribution environment, the intrinsic behavior of Ce adjacent to Cu changes abruptly making them more uniaxial and magnetically enhanced creating mixed valence states. For our calculations, we have employed the full-potential augmented plane wave method in conjunction with spin orbit coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Review—Development of Highly Active and Durable Hybrid Compressive Platinum Lattice Catalysts for Polymer Electrolyte Membrane Fuel Cells: Mathematical Modeling and Experimental Work

This review provides a comprehensive overview on the development of highly active and durable platinum catalysts with ultra-low Pt loadings for polymer electrolyte membrane fuel cells (PEMFCs) through a combined mathematical modeling and experimental work. First, simulation techniques were applied to evaluate the validity of the Tafel approximation for the calculation of the mass activity (MA) and specific activity (SA). A one-dimensional agglomeration model was developed and solved to understand the effects of exchange current density, porosity, agglomerate size, Nafion ® film thickness, and Pt loading on the MA and SA. High porosity (> 60%) and agglomerations at high Pt loadings cause the loss of the Tafel approximation and consequently the decrease in MA and SA. A new structure parameter was introduced to estimate the real porous structure using the fractal theory. The volumetric catalyst density was corrected by the fractal dimension (measured by Hg porosimetry), which gave a good agreement with the experimental values. The loading-dependent Tafel equation was then derived, which contains both the utilization and the non-linear scaling factor. Second, activated carbon composite support (ACCS) with optimized surface area, porosity, pore size, and pore size distribution was developed. The hydrophilic/hydrophobic ratio, structural properties (amorphous/crystalline ratio), and the number of active sites were optimized through metal-catalyzed pyrolysis. Stability of ACCS and Pt/ACCS were evaluated using an accelerated stress test (AST). The results indicated that Pt/ACCS showed no significant loss of MA and power density after 5,000 cycles at 1.0–1.5 V, while the commercial Pt/C catalysts showed drastic losses of MA and power density. Finally, monolayers of compressed Pt (core–shell-type Pt 3 Co 1 ) catalysts were structured by diffusing Co atoms (previously embedded in ACCS) into Pt. Compressive Pt lattice (Pt * ) catalysts were synthesized through an annealing procedure developed at the University of South Carolina (USC). The Pt * /ACCS catalyst showed high initial power density (rated) of 0.174 g Pt kW −1 and high stability (24 mV loss) at 0.8 A cm −2 after 30,000 cycles (0.6–1.0 V). The outstanding performance of Pt * /ACCS is due to the synergistic effect of ACCS and compressive Pt * lattice.

25 ENERGY STORAGE↗
DOE OSTI2022

Understanding intercalation chemistry for sustainable aqueous zinc–manganese dioxide batteries

Rechargeable aqueous Zn-MnO 2 technology combines one of the oldest battery chemistries with favourable sustainability characteristics, including safety, cost and environmental compatibility. However, the ambiguous charge storage mechanism presents a challenge to fulfil the great potential of this energy technology. In this work, we leverage on advanced electron microscopy, electrochemical analysis and theoretical calculations to look into the intercalation chemistry within the cathode material, or α-MnO 2 more specifically. We show that Zn 2+ insertion into the cathode is unlikely in the aqueous system; rather, the charge storage process is dominated by proton intercalation to form α-H x MnO 2 . We further reveal anisotropic lattice change as a result of entering protons proceeding from the surface into the bulk of α-MnO 2 , which accounts for the structural failure and capacity decay of the electrode upon cycling. Our work not only advances the fundamental understanding of rechargeable zinc batteries but also suggests the possibility to optimize proton intercalation kinetics for better-performing cell designs. A rechargeable aqueous Zn-MnO 2 battery features a combination of favourable sustainability characteristics from safety to cost. The authors deploy advanced characterizations and theoretical calculations to provide fresh insight into the charge storage mechanism, which not only closes an ongoing debate but suggests ways forward.

25 ENERGY STORAGE↗
DOE OSTI2015

Structural study of growth, orientation and defects characteristics in the functional microelectromechanical system material aluminium nitride

The real structure and morphology of piezoelectric aluminum nitride (AlN) thin films as essential components of magnetoelectric sensors are investigated via advanced transmission electron microscopy methods. State of the art electron diffraction techniques, including precession electron diffraction and automated crystal orientation mapping (ACOM), indicate a columnar growth of the AlN grains optimized for piezoelectric application with a (0 0 0 1) texture. Comparing ACOM with piezoresponse force microscopy measurements, a visual correlation of the structure and the piezoelectric properties is enabled. With a quantitative analysis of the ACOM measurements, a statistical evaluation of grain rotations is performed, indicating the presence of coincidence site lattices with Σ7, Σ13a, Σ13b, Σ25. Using a geometric phase analysis on high resolution micrographs, the occurrence of strain is detected almost exclusively at the grain boundaries. Moreover, high resolution imaging was applied for solving the atomic structure at stacking mismatch boundaries with a displacement vector of 1/2 〈1 0 -1 1〉. All real structural features can be interpreted via simulations based on crystallographic computing in terms of a supercell approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Constrained model calibration of grain structure dependent spall dynamics in shock-loaded tantalum

Here, we perform a gas gun experiment by shock loading tantalum samples of varying grain structures to assess the suitability of a numerical model for simulating spall behavior. The observed differences in spall strength, as well spallation and re-compression history, are not captured in uncalibrated hydrodynamic simulations. An optimization is performed on the Johnson spall model to determine the best parameters that fit the observed trends. Linear stability analysis is employed to motivate bounds on those parameters. Herein, optimized simulations agree well with the experimental results, reproducing pullback depth and recompression timescales across the different samples tested. Further, the observed pullback time of the single crystal sample was found to imply, via the stability analysis, a percolation threshold in good agreement with the theoretical value for a body centered cubic lattice. Therefore, the combined linear stability and percolation analysis shows promise and may be applied to other materials with diverse microstructures. Collectively, the findings demonstrate that the model is suitable for reproducing spall-induced free surface behavior across various microstructures, but also points to caution in using model coefficients for uncalibrated microstructures.

58 GEOSCIENCES↗