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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Pt Atomic Single-Layer Catalyst Embedded in Defect-Enriched Ceria for Efficient CO Oxidation

The local coordination structure of metal sites essentially determines the performance of supported metal catalysts. Here, using a surface defect enrichment strategy, we successfully fabricated Pt atomic single-layer (Pt ASL ) structures with 100% metal dispersion and precisely controlled local coordination environment (embedded vs adsorbed) derived from Pt single-atoms (Pt 1 ) on ceria-alumina supports. The local coordination environment of Pt 1 not only governs its catalytic activity but also determines the Pt 1 structure evolution upon reduction activation. For CO oxidation, the highest turnover frequency can be achieved on the embedded Pt ASL in the CeO 2 lattice, which is 3.5 times of that on the adsorbed Pt ASL on the CeO 2 surface and 10–70 times of that on Pt1. The favorable CO adsorption on embedded Pt ASL and improved activation/reactivity of lattice oxygen within CeO 2 effectively facilitate the CO oxidation. This work provides new insights for the precise control of the local coordination structure of active metal sites for achieving 100% atomic utilization efficiency and optimal intrinsic catalytic activity for targeted reactions simultaneously.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Hierarchically structured TiO 2 for Ba-filled skutterudite with enhanced thermoelectric performance

The influence of hierarchical TiO 2 inclusions on electrical and thermal transport properties has been investigated in the Ba-filled skutterudite compound Ba 0.3 Co 4 Sb 12 synthesized by ball milling followed by hot pressing. The hierarchical TiO 2 , with the morphology of nanocrystallite aggregates, was prepared using a carbon sphere-templated method. It was found that TiO 2 inclusions strongly enhance the Seebeck coefficient while they weakly degrade the electric conductivity. In addition, TiO 2 inclusions reduce significantly the lattice thermal conductivity through all-scale length phonon scattering due to the hierarchically-structured TiO 2 particles. ZT values up to 1.2 were obtained for Ba 0.3 Co 4 Sb 12 with an optimal amount and dispersion of TiO 2 inclusions. These observations reported here demonstrate an exciting scientific opportunity to raise the figure-of-merit of filled skutterudites via hierarchical dispersion.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Lattice mismatch induced ripples and wrinkles in planar graphene/boron nitride superlattices

A continuum theory to describe periodic ripple formation in planar graphene/boron nitride superlattices is formulated. Due to the lattice mismatch between the two materials, it is shown that flat superlattices are unstable with respect to ripple formation of appropriate wavelengths. A competition between bending energy and transverse stretching energy gives rise to an optimal ripple wavelength that depends on the superlattice pitch. The optimal wavelengths predicted by the continuum theory are in good agreement with atomic scale total energy calculations previously reported by Nandwana and Ertekin [Nano Lett. 15, 1468 (2015)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Demonstration of acoustic waveguiding and tight bending in phononic crystals

The systematic design, fabrication, and characterization of an isolated, single-mode, 90° bend phononic crystal (PnC) waveguide are presented. A PnC consisting of a 2D square array of circular air holes in an aluminum substrate is used, and waveguides are created by introducing a line defect in the PnC lattice. A high transmission coefficient is observed (–1 dB) for the straight sections of the waveguide, and an overall 2.3 dB transmission loss is observed (a transmission coefficient of 76%) for the 90° bend. Further optimization of the structure may yield higher transmission efficiencies. Lastly, this manuscript shows the complete design process for an engineered 90° bend PnC waveguide from inception to experimental demonstration.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Impact of Lattice Mismatch and Stoichiometry on the Structure and Bandgap of (Fe,Cr)2O3 Epitaxial Thin Films

The structural properties of high-quality epitaxial (Fe1-xCrx)2O3 thin films are investigated across the composition range. Epitaxial films are deposited on a-Al2O3(0001) substrates by oxygen-plasma-assisted molecular beam epitaxy. Corundum (Fe1-xCrx)2O3 supercells relaxed by density functional theory confirm that the non-linear behavior of the bulk lattice parameters originates in the magnetic structure of the alloy films. High-resolution x-ray diffraction reveals the degree of epitaxial strain relaxation in the films, with Cr-rich films remaining partially strained to the Al2O3 substrate. For intermediate compositions, a lattice expansion and non-Poisson-like tetragonal distortion are found. Scanning transmission electron microscopy and electron energy loss spectroscopy reveal a columnar grain structure in the films, with uniform mixing of cations on the nanometer scale. Oxygen non-stoichiometry is quantified by non-Rutherford resonant elastic scattering measurements utilizing 3.04 MeV He+. Intermediate-composition films are found to be slightly over-stoichiometric, resulting in the observed lattice expansion. Cr-rich films, in contrast, appear to be slightly oxygen deficient. A model is proposed to explain these results based on the energetics of oxygen defect formation and rate of oxygen diffusion in the corundum lattice. Compressive biaxial strain is found to reduce the bandgap of epitaxial Cr2O3 relative to the bulk value. The relationships which are elucidated between epitaxial film structure and optical properties can be applied to bandgap optimization in the (Fe,Cr)2O3 system.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Self-consistent PIC simulations of ultimate space charge compensation with electron lenses

Further progress of fundamental particle physics requires high intensity and high brightness of accelerated proton and ion beams. This goal is essential for the FAIR hadron beams at GSI, for the neutrino production at the facilities such as Fermilab and JPARC, and for the Large Hadron Collider luminosity at CERN. One of the most formidable obstacles toward that goal is the beam's own space charge, whose forces cause beam emittance growth, losses and lifetime degradation. Typically, such effects become intolerable when the space charge tune-shift parameter Δ QSC exceeds ~ - (0.25–0.5). To reduce these detrimental effects, it was suggested to use electron lenses to compensate the space charge forces. Furthermore, this paper reports on detailed particle-in-cell space charge and electron lens compensation simulations for extremely intense proton bunches whose space charge tune-shift parameter exceeds -1.0. Different scenarios were evaluated based on reduction in the emittance growth and particle loss at a 4σ aperture. Further, we investigate phenomena and issues related to the focusing lattice errors, importance of the transverse and longitudinal matching of the electron beam profiles to the proton ones, and vary the strength and the number of the electron lenses distributed around a circular machine to optimize the reduction of harmful space charge effects.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Beam optics ramping in underconstrained lattice design: Application to Electron-Ion Collider hadron storage ring cooling section

This paper presents the lattice design and optics ramping strategy for the cooling section of the hadron storage ring at the electron-ion collider. The main challenge is that available tuning knobs exceed beam-optics constraints. Independently optimized injection and top-energy optics often yield disconnected solutions, making interpolation impossible. To address this, we propose two new methods. The first is an intermediate-penalty scheme that ensures ramping path continuity by penalizing constraint violations at intermediate states. The second is a continuation-based approach that adapts high-energy optics to low energy, guided by an adaptive weighting scheme to balance injection and ramping constraints. The solutions meet all beam dynamics and hardware limits. The two methods offer a general strategy for ramping in systems where the solution space is under-constrained and the starting and target configurations are far apart.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Transmission electron microscopy for the evaluation and optimization of crystal growth

The crystallization of protein samples remains the most significant challenge in structure determination by X-ray crystallography. Here, the effectiveness of transmission electron microscopy (TEM) analysis to aid in the crystallization of biological macromolecules is demonstrated. It was found that the presence of well ordered lattices with higher order Bragg spots, revealed by Fourier analysis of TEM images, is a good predictor of diffraction-quality crystals. Moreover, the use of TEM allowed (i) comparison of lattice quality among crystals from different conditions in crystallization screens; (ii) the detection of crystal pathologies that could contribute to poor X-ray diffraction, including crystal lattice defects, anisotropic diffraction and crystal contamination by heavy protein aggregates and nanocrystal nuclei; (iii) the qualitative estimation of crystal solvent content to explore the effect of lattice dehydration on diffraction and (iv) the selection of high-quality crystal fragments for microseeding experiments to generate reproducibly larger sized crystals. Applications to X-ray free-electron laser (XFEL) and micro-electron diffraction (microED) experiments are also discussed.

Stevenson, Hilary P.↗
DOE OSTI2021

Lieb-Robinson Light Cone for Power-Law Interactions

The Lieb-Robinson theorem states that information propagates with a finite velocity in quantum systems on a lattice with nearest-neighbor interactions. What are the speed limits on information propagation in quantum systems with power-law interactions, which decay as 1 / r α at distance r ? Here, we present a definitive answer to this question for all exponents α > 2 d and all spatial dimensions d . Schematically, information takes time at least r min { 1 , α - 2 d } to propagate a distance r . As recent state transfer protocols saturate this bound, our work closes a decades-long hunt for optimal Lieb-Robinson bounds on quantum information dynamics with power-law interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mechanisms of the micro-crack generation in an ultra-thin AlN/GaN superlattice structure grown on Si(110) substrates by metalorganic chemical vapor deposition

We investigate the generation mechanisms of micro-cracks (MCs) in an ultra-thin AlN/GaN superlattice (SL) structure grown on Si(110) substrates by metalorganic chemical vapor deposition. The SL is intended to be used as an interlayer (IL) for relaxing tensile stress and obtaining high-quality crack-free GaN grown on Si substrates. It is found that the MCs can be generated by two different mechanisms, where large mismatches of the lattice constant (LC) and the coefficient of thermal expansion (CTE) play key roles in the issue. Different MC configurations (low-density and high-density MCs) are observed, which are considered to be formed during the different growth stages (SL growth and cooling down processes) due to the LC and the CTE effects. In-situ and ex-situ experimental results support the mechanism interpretations of the MCs generation. The mechanism understanding makes it possible to optimize the SL IL structure for growing high-quality crack-free GaN films on Si substrates for optical and electronic device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermodynamic stability and structures of iron chloride surfaces: A first-principles investigation

In this study, we report a comprehensive density functional theory investigation of the structure and thermodynamic stability of FeCl{sub 2} and FeCl{sub 3} surfaces. Calculated lattice constants and heats of formation for bulk FeCl{sub 2} and FeCl{sub 3} were found to be in relatively good agreement with experimental measurements. We provide structural parameters for 15 distinct FeCl{sub 2} and FeCl{sub 3} surfaces along the three low-index orientations. The optimized geometries for all surfaces are compared with analogous bulk values. Ab initio atomistic thermodynamic calculations have been carried out to assess the relative thermodynamic stability of FeCl{sub 2} and FeCl{sub 3} surfaces under practical operating conditions of temperatures and pressures. The FeCl{sub 2} (100-Cl) surface is found to afford the most stable configuration at all experimentally accessible gas phase conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Simplified 2D Skin Lattice Models for Multi-Axial Camber Morphing Wing Aircraft

Conventional fixed wing aircraft require a selection of certain thickness of skin material that guarantees structural strength for aerodynamic loadings in various flight modes. However, skin structures of morphing wings are expected to be flexible as well as stiff to structural and coupled aerodynamic loadings from geometry change. Many works in the design of skin structures for morphing wings consider only geometric compliance. Among many morphing classifications, we consider camber rate change as airfoil morphing that changes its rate of the airfoil that induces warping, twisting, and bending in multi-axial directions, which makes compliant skin design for morphing a challenging task. It is desired to design a 3D skin structure for a morphing wing; however, it is a computationally challenging task in the design stage to optimize the design parameters. Therefore, it is of interest to establish the structure design process in rapid approaches. As a first step, the main theme of this study is to numerically validate and suggest simplified 2D plate models that fully represents multi-axial 3D camber morphing. In addition to that, the authors show the usage of lattice structures for the 2D plate models’ skin that will lead to on-demand design of advanced structure through the modification of selected structure.

Alsaidi, Bashir↗
DOE OSTI2025

Cooperative and bifunctional Ga-Ca-Cr 2 O 3 @CaO structured monoliths as versatile platform for reactive capture of CO 2 and its subsequent conversion to ethylene

Cooperative and bifunctional materials (BFMs) that integrate adsorbents and catalysts offer a promising strategy for the reactive capture of CO 2 to produce valuable fuels and chemicals. In this study, we developed structured BFMs via 3D printing that combine CaO as an adsorbent with Ga–Ca–Cr 2 O 3 metal oxides as the catalyst for the reactive capture of CO 2 and its subsequent conversion to C 2 H 4 via the oxidative dehydrogenation of C 2 H 6 (CO 2 -ODHE). Three different Ga–Ca compositions were used to modify the catalyst surface characteristics and enhance C 2 H 4 selectivity. In these formulations, Ga ions stabilize the oxygen lattice of the BFM, while Ca ions interact strongly with Cr to form CaCrO 4 , thereby altering the oxygen species and enhancing the material’s basic properties. Under adsorption–reaction conditions at 600–650 °C, the optimal BFM achieved an excellent C 2 H 4 selectivity of 96.4 %, attributed to a balanced redox process and improved basicity that facilitate efficient C 2 H 6 conversion and rapid desorption of C 2 H 4 without excessive oxidation. Overall, this work provides new insights into the formulation of BFMs monoliths and highlights the critical role of catalytic surface modification in enhancing C 2 H 4 selectivity in the CO 2 -ODHE reactive capture process.

C2H4 production↗
DOE OSTI2013

Synchrotron X-ray diffraction study of the Ba{sub 1−x}SrSnO{sub 3} solid solution

At room temperature the sequence of phases with increasing amounts of strontium in the stannate perovskite system Ba{sub 1−x}SrSnO{sub 3} has been established from high resolution synchrotron X-ray powder diffraction. The observed sequence orthorhombic (Pbnm), orthorhombic (Ibmm), tetragonal (I4/mcm), and cubic (Pm3-bar m) is a consequence of the sequential introduction of cooperative tilting of the corner sharing SnO{sub 6} octahedra. The cell volume changes smoothly across the series with no obvious discontinuities associated with the phase transitions. - Graphical abstract: Portions of the synchrotron X-ray diffraction profiles (λ=0.82453 Å) from selected Ba{sub 1−x}Sr{sub x}SnO{sub 3} samples together with the results of fitting by the Rietveld method. Highlights: ► Structures of the stannate perovskites Ba{sub 1−x}SrSnO{sub 3} refined from synchrotron XRD. ► The sequence Pm3-bar m→I4/mcm→Ibmm→Pbnm results from tilting of the octahedra. ► The tilting maintains optimal bonding of the cations seen from the BVS analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Citrate-based sol-gel synthesis of blue- and green-emitting BaLa{sub 2}WO{sub 7}:Tm{sup 3+} or Er{sup 3+} phosphors and their luminescence properties

Highlights: • The BLWO:Tm{sup 3+} or Er{sup 3+} phosphors were prepared by a citrate-based sol-gel method. • The BLWO:Tm{sup 3+} or Er{sup 3+} phosphors exhibited blue and green emissions under UV or NUV excitations. • The blue- and green-emitting BLWO:Tm{sup 3+} or Er{sup 3+} phosphors exhibited good thermal properties. - Abstract: BaLa{sub 2}WO{sub 7}:Tm{sup 3+} or Er{sup 3+} (BLWO:Tm{sup 3+} or Er{sup 3+}) single doped phosphors were prepared by a citrate-based sol-gel method. The crystalline properties of the prepared blue- and green-emitting phosphor materials were analyzed by X-ray diffraction (XRD) after annealing at 1350 °C. The XRD patterns of the both phosphors revealed monoclinic structure with a space group of P21/b. The morphological properties and elemental mappings of the BLWO:0.02Tm{sup 3+} and BLWO:0.01Er{sup 3+} phosphors were measured by field-emission scanning electron microscope images and energy dispersive X-ray spectrum, respectively. The photoluminescence (PL) spectra of BLWO:Tm{sup 3+} phosphors showed characteristic emission peaks of Tm{sup 3+} ions from the visible blue to near-infrared regions with the dominant emission at 799 nm ({sup 3}H{sub 4} → {sup 3}H{sub 6}) under ultraviolet (UV) and near-UV excitation wavelengths. Similarly, Er{sup 3+} ions activated BLWO phosphors exhibited intense green emissions at 548 nm ({sup 4}S{sub 3/2} → {sup 4}I{sub 15/2}) under the characteristic excitation wavelength of 381 nm. Furthermore, the temperature-dependent PL emission spectra and the luminescence decay curves were measured for the optimized BLWO:0.02Tm{sup 3+} and BLWO:0.01Er{sup 3+} phosphors. The chromaticity coordinates for the optimized blue- and green-emitting phosphors were calculated.

36 MATERIALS SCIENCE↗
DOE OSTI2019

New Family of Argyrodite Thioantimonate Lithium Superionic Conductors

We report on a new family of argyrodite lithium superionic conductors, as solid solutions Li 6+x MxSb 1–x S 5 I (M = Si, Ge, Sn), that exhibit superionic conductivity. These represent the first antimony argyrodites to date. Exploration of the series using a combination of single crystal X-ray and synchrotron/neutron powder diffraction, combined with impedance spectroscopy, reveals that an optimal degree of substitution (x), and substituent induces slight S 2– /I – anion site disorder—but more importantly drives Li + cation site disorder. The additional, delocalized Li-ion density is located in new high energy lattice sites that provide intermediate interstitial positions (local minima) for Li + diffusion and activate concerted ion migration, leading to a low activation energy of 0.25 eV. Excellent room temperature ionic conductivity of 14.8 mS·cm –1 is exhibited for cold-pressed pellets—up to 24 mS·cm –1 for sintered pellets—among the highest values reported to date. This enables all-solid-state battery prototypes that exhibit promising properties. Furthermore, even at -78 °C, suitable bulk ionic conductivity of the electrolyte is retained (0.25 mS·cm –1 ). Selected thioantimonate iodides demonstrate good compatibility with Li metal, sustaining over 1000 h of Li stripping/plating at current densities up to 0.6 mA·cm –2 . The significantly enhanced Li ion conduction and lowered activation energy barrier with increasing site disorder reveals an important strategy toward the development of superionic conductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ultra-low-density digitally architected carbon with a strutted tube-in-tube structure

Porous materials with engineered stretching-dominated lattice designs, which offer attractive mechanical properties with ultra-light weight and large surface area for wide-ranging applications, have recently achieved near-ideal linear scaling between stiffness and density. Here, rather than optimizing the microlattice topology, we explore a different approach to strengthen low-density structural materials by designing tube-in-tube beam structures. We develop a process to transform fully dense, three-dimensional printed polymeric beams into graphitic carbon hollow tube-in-tube sandwich morphologies, where, similar to grass stems, the inner and outer tubes are connected through a network of struts. Compression tests and computational modelling show that this change in beam morphology dramatically slows down the decrease in stiffness with decreasing density. In situ pillar compression experiments further demonstrate large deformation recovery after 30–50% compression and high specific damping merit index. Lastly, our strutted tube-in-tube design opens up the space and realizes highly desirable high modulus–low density and high modulus–high damping material structures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

High temperature efficient, stable Si wafer-based selective solar absorbers

Creating selective solar absorber systems using simple, stable structures capable of surviving high temperatures is essential for widespread adoption of efficient, high-temperature solar thermal technologies. In this study, semiconductor-metal tandem selective solar absorbers based on commercially available Si wafers are fabricated and measured at different high temperatures. High selectivity of the devices is obtained at temperature as high as 490 °C, and the structure is demonstrated to be mechanically and thermally stable even at slightly higher temperatures (up to 535 °C). Increased free carrier absorption and lattice absorption of Si are observed at elevated temperatures, which raise thermal re-radiation dramatically. In order to mitigate this effect, a thin Si film-based selective absorber has also been computationally designed and optimized, which is predicted to exhibit even higher thermal transfer efficiency (60–70%) at a wide range of solar concentrations (20–100 suns). In conclusion, the simple structure combined with the mechanical and thermal stability enables the low-cost Si substrate-based selective solar absorber to find wide applications in solar thermal energy conversion systems.

14 SOLAR ENERGY↗