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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Structure and Magnetic Properties of Graded (001)-Oriented FePt Films Prepared by Magnetron Sputtering and Rapid Thermal Annealing

L1{sub 0}-FePt/[Fe/Pt]{sub 27} multilayer films were prepared on (100)-oriented single-crystal MgO substrates. Structural analysis indicates epitaxial growth of the L1{sub 0}-FePt films during high-temperature deposition. The room-temperature-deposited [Fe/Pt]{sub 27} multilayer exhibits the fcc-FePt structure grown epitaxially on the L1{sub 0}-FePt base layer. The degree of chemical order and thereby the anisotropy of the top layer has been controlled by varying the temperature of a post-deposition annealing process. Compared with the as-deposited films, coercivities of the films annealed below 400 {sup ∘}C are substantially decreased by introducing the formation of a graded anisotropy in the partially ordered top layer. Coercivities decrease for annealing temperatures that are greater than 400 {sup ∘}C due to improved ordering of the top layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Phase transition and possible metallization in CeVO{sub 4} under pressure

Phase stability of CeVO{sub 4} under pressure has been investigated using synchrotron based angle dispersive x-ray diffraction (ADXRD), electrical resistance and first principles calculations. The results indicate that the ambient zircon structure of the compound transforms to a low symmetry monoclinic monazite phase beyond 3.8 GPa with nearly 8.6% volume discontinuity. Beyond 11 GPa, the pattern could be fitted to a similar monazite structure which is about 12.7% denser and has a much larger monoclinic beta angle. On pressure release the first monoclinic phase is recovered. The electrical resistance data show a large drop in resistance with pressure indicating substantial narrowing down of the band gap. Electronic structure calculations support these observations and suggest possible pressure induced metallization in this material. - Pressure induced structural phase transition in CeVO{sub 4} as observed by x- ray diffraction (pressure vs. volume) and possible metallization in CeVO{sub 4} through electrical resistance and first principles electronic structure calculations. - Highlights: • Structural and electrical behavior of CeVO{sub 4} under pressure studied using x-ray diffraction and electrical resistance measurements and first principles calculations. • Two successive structural transitions confirmed by experiment and theory: zircon–monazite I–monazite II. • Band gap collapse and possible metallization is indicated by electrical resistance measurements and electronic structure calculations under pressure. • Novel observation of lower bulk modulus in the high pressure phase (both by experiment and calculations) explained through structural analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Fergusonite-type CeNbO{sub 4+δ}: Single crystal growth, symmetry revision and conductivity

Large fergusonite-type (ABO{sub 4}, A=Ce, B=Nb) oxide crystals, a prototype electrolyte composition for solid oxide fuel cells (SOFC), were prepared for the first time in a floating zone mirror furnace under air or argon atmospheres. While CeNbO{sub 4} grown in air contained CeNbO{sub 4.08} as a minor impurity that compromised structural analysis, the argon atmosphere yielded a single phase crystal of monoclinic CeNbO{sub 4}, as confirmed by selected area electron diffraction, powder and single crystal X-ray diffraction. The structure was determined in the standard space group setting C12/c1 (No. 15), rather than the commonly adopted I12/a1. AC impedance spectroscopy conducted under argon found that stoichiometric CeNbO{sub 4} single crystals showed lower conductivity compared to CeNbO{sub 4+δ} confirming interstitial oxygen can penetrate through fergusonite and is responsible for the higher conductivity associated with these oxides. - Graphical abstract: Large fergusonite-type CeNbO{sub 4} crystals were prepared for the first time in a floating zone mirror furnace. Crystal growth in an argon atmosphere yielded a single phase monoclinic CeNbO4, as confirmed by selected area electron diffraction, powder and single crystal X-ray diffraction. The structure was determined in the standard space group setting C12/c1 (No. 15), rather than the commonly adopted I12/a1. AC impedance spectroscopy found CeNbO{sub 4} single crystals showed lower conductivity compared to CeNbO{sub 4+δ} confirming interstitial oxygen can penetrate through fergusonite and is responsible for the higher conductivity associated with these oxides. Highlights: • Preparation of single crystals of CeNbO{sub 4} using a floating zone mirror furnace. • Correction to the crystal symmetry of the monoclinic form of CeNbO{sub 4}. • Report the conductivity of a single crystal of CeNbO{sub 4}.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase

Bacterial 5'-methylthioadenosine/ S -adenosylhomocysteine nucleosidase (MTAN) hydrolyzes adenine from its substrates to form S -methyl-5-thioribose and S -ribosyl- L -homocysteine. MTANs are involved in quorum sensing, menaquinone synthesis, and 5'-methylthioadenosine recycling to S -adenosylmethionine. Helicobacter pylori uses MTAN in its unusual menaquinone pathway, making H. pylori MTAN a target for antibiotic development. Human 5'-methylthioadenosine phosphorylase (MTAP), a reported anticancer target, catalyzes phosphorolysis of 5'-methylthioadenosine to salvage S -adenosylmethionine. Transition-state analogues designed for Hp MTAN and MTAP show significant overlap in specificity. Fifteen unique transition-state analogues are described here and are used to explore inhibitor specificity. We report several analogues of Hp MTAN bind in the picomolar range while inhibiting human MTAP with orders of magnitude weaker affinity. Structural analysis of Hp MTAN shows inhibitors extending through a hydrophobic channel to the protein surface. The more enclosed catalytic sites of human MTAP require the inhibitors to adopt a folded structure, displacing the phosphate nucleophile from the catalytic site.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Evidence for pseudo–Jahn-Teller distortions in the charge density wave phase of 1$\textit{T}-\text{TiSe}_2$

Here, the charge density wave (CDW) instability in 1$\textit{T}-\text{TiSe}_2$ is revisited to investigate its electronic and structural origins using angle resolved photoemission spectroscopy (ARPES), neutron diffraction, and density functional theory (DFT) calculations. The evidence for Jahn-Teller (JT)-like distortions in the CDW state is provided from the local structure analysis that shows splitting of the Ti-Se bonds into short and long. The magnitude of the split is inconsistent with the commonly accepted Di Salvo model for the structural distortions in the CDW phase. From the APRES data, it is deduced that a nontrivial temperature-dependent energy shift of the Se $4\textit{p}$ valence bands occurs, but is absent for the Ti $3\textit{d}$ conduction bands. Collectively, these observations suggest that a JT-like mechanism is most likely central to the CDW instability in 1$\textit{T}-\text{TiSe}_2$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Iron Accumulates in Huntington’s Disease Neurons: Protection by Deferoxamine

Huntington’s disease (HD) is a progressive neurodegenerative disorder caused by a polyglutamine-encoding CAG expansion in the huntingtin gene. Iron accumulates in the brains of HD patients and mouse disease models. However, the cellular and subcellular sites of iron accumulation, as well as significance to disease progression are not well understood. We used independent approaches to investigate the location of brain iron accumulation. In R6/2 HD mouse brain, synchotron x-ray fluorescence analysis revealed iron accumulation as discrete puncta in the perinuclear cytoplasm of striatal neurons. Further, perfusion Turnbull’s staining for ferrous iron (II) combined with transmission electron microscope ultra-structural analysis revealed increased staining in membrane bound perinuclear vesicles in R6/2 HD striatal neurons. Analysis of iron homeostatic proteins in R6/2 HD mice revealed decreased levels of the iron response proteins (IRPs 1 and 2) and accordingly decreased expression of iron uptake transferrin receptor (TfR) and increased levels of neuronal iron export protein ferroportin (FPN). Finally, we show that intra-ventricular delivery of the iron chelator deferoxamine results in an improvement of the motor phenotype in R6/2 HD mice. Our data supports accumulation of redox-active ferrous iron in the endocytic / lysosomal compartment in mouse HD neurons. Expression changes of IRPs, TfR and FPN are consistent with a compensatory response to an increased intra-neuronal labile iron pool leading to increased susceptibility to iron-associated oxidative stress. These findings, together with protection by deferoxamine, support a potentiating role of neuronal iron accumulation in HD.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

XRD analysis of undoped and Fe doped TiO{sub 2} nanoparticles by Williamson Hall method

Undoped and Fe doped titanium dioxide (TiO{sub 2}) nanoparticles were synthesized by sol-gel method at room temperature. The synthesized samples were annealed at 500°C. For structural analysis, the prepared samples were characterized by X-ray diffraction (XRD). The crystallite size of TiO{sub 2} and Fe doped TiO{sub 2} nanoparticles were calculated by Scherer’s formula, and was found to be 15 nm and 11 nm, respectively. Reduction in crystallite size of TiO{sub 2} with Fe doping was observed. The anatase phase of Fe-doped TiO{sub 2} nanoparticles was also confirmed by X-ray diffraction. By using Williamson-Hall method, lattice strain and crystallite size were also calculated. Williamson–Hall plot indicates the presence of compressive strain for TiO{sub 2} and tensile strain for Fe-TiO{sub 2} nanoparticles annealed at 500°C.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterization of a sustainable sulfur polymer concrete using activated fillers

Sulfur polymer concrete (SPC) is a thermoplastic composite concrete consisting of chemically modified sulfur polymer and aggregates. This study focused on the characterization of a new SPC that has been developed as a sustainable construction material. It is made from industrial by-product sulfur that is modified with activated fillers of fly ash, petroleum refinery residual oil, and sand. Unlike conventional sulfur polymer cements made using dicyclopentadiene as a chemical modifier, the use of inexpensive industrial by-products enables the new SPC to cost-effectively produce sustainable, low-carbon, thermoplastic binder that can compete with conventional hydraulic cement concretes. A series of characterization analyses was conducted including thermal analysis, X-ray diffraction, and spatially-resolved Xray absorption spectroscopy to confirm the polymerization of sulfur induced from the presence of the oil. In addition, mechanical testing, internal pore structure analysis, and scanning electron microscope studies evaluate the performance of this new SPC as a sustainable construction material with a reduced environmental impact.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Improved spectral analysis for the motional Stark effect diagnostic

The magnetic pitch angle and the magnitude from reversed field pinch plasmas in the Madison symmetric torus (MST) have been routinely obtained from fully resolved motional Stark effect (MSE) spectrum analyses. Recently, the spectrum fit procedure has been improved by initializing and constraining the fit parameters based on the MSE model in the atomic data and analysis structure. A collisional-radiative model with level populations nlm-resolved up to n= 4 and a simple Born approximation for ion-impact cross sections is used for this analysis. Measurement uncertainty is quantified by making MSE measurements with multiple views of a single spatial location, ranging 5%-15% for typical MST operation conditions. A multi-view fit improves the goodness of fit of MSE spectral features and background.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Design and Validation of In-Source Atmospheric Pressure Photoionization Hydrogen/Deuterium Exchange Mass Spectrometry with Continuous Feeding of D{sub 2}O

In this study, continuous in-source hydrogen/deuterium exchange (HDX) atmospheric pressure photoionization (APPI) mass spectrometry (MS) with continuous feeding of D{sub 2}O was developed and validated. D{sub 2}O was continuously fed using a capillary line placed on the center of a metal plate positioned between the UV lamp and nebulizer. The proposed system overcomes the limitations of previously reported APPI HDX-MS approaches where deuterated solvents were premixed with sample solutions before ionization. This is particularly important for APPI because solvent composition can greatly influence ionization efficiency as well as the solubility of analytes. The experimental parameters for APPI HDX-MS with continuous feeding of D{sub 2}O were optimized, and the optimized conditions were applied for the analysis of nitrogen-, oxygen-, and sulfur-containing compounds. The developed method was also applied for the analysis of the polar fraction of a petroleum sample. Thus, the data presented in this study clearly show that the proposed HDX approach can serve as an effective analytical tool for the structural analysis of complex mixtures. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Structural, chemical and optical evaluation of Cu-doped ZnO nanoparticles synthesized by an aqueous solution method

Highlights: • Cu-doped ZnO nanoparticles obtained by chemical synthesis. • Substitutional or interstitial Cu into ZnO lead specific structural, chemical, and optical changes. • Incorporation efficiency of Cu atoms in ZnO as a function of the Cu concentration in the precursor dissolution. - Abstract: In this work a study of ZnO and Cu-doped ZnO nanoparticles obtained by chemical synthesis in aqueous media was carried out. Structural analysis gave the dominant presence of wurtzite ZnO phase forming a solid solution Zn{sub 1−x}Cu{sub x}O. For high Cu doping CuO phase is also present. For low Cu concentration the lattice shrinks due to Cu atoms substitute Zn atoms. For high Cu concentration the lattice enlarges due to predominance of interstitial Cu. From elemental analysis we determined and analyzed the incorporation efficiency of Cu atoms in Zn{sub 1−x}Cu{sub x}O as a function of the Cu concentration in the precursor dissolution. Combining structural and chemical results we described the Cu/Zn precursor concentrations r{sub w} in which the solid solution of Cu in ZnO is predominant. In the region located at r{sub w} ≈ 0.2–0.3 it is no longer valid. For Cu/Zn precursor concentration r{sub w} > 0.3 interstitial Cu dominates, and some amount of copper oxide appears. As the Cu concentration increases, the effective size of nanoparticles decreases. Photoluminescence (PL) measurements of the Cu-doped ZnO nanoparticles were carried out and analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Density functional analysis of fluorite-structured (Ce, Zr)O 2 /CeO 2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O 2 /CeO 2 interfaces: Implications for catalysis and energy applications]

The structures and properties of Ce 1–x Zr x O 2 (x = 0–1) solid solutions, selected Ce 1–x Zr x O 2 surfaces, and Ce 1–x Zr x O 2 /CeO 2 interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+ U ). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O 2 phases, indicating a significant rise in microhardness from CeO 2 to ZrO 2 , without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO 2 (111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energy of Ce 1–x Zr x O 2 (111)/CeO 2 (111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce 1–x Zr x O 2 films. These findings suggest the crucial role of Zr acting as a binder at the Ce 1–x Zr x O 2 /CeO 2 interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce 0.25 Zr 0.75 O 2 /CeO 2 interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A discretized representation for Monte Carlo simulation of deformed semiflexible chains

In this study, we present a novel orientation discretization approach based on the rhombic triacontahedron for Monte Carlo simulations of semiflexible polymer chains, aiming at enhancing structural analysis through rheo-small-angle scattering (rheo-SAS). Our approach provides a more accurate representation of the geometric features of semiflexible chains under deformation, surpassing the capabilities of traditional lattice structures. Validation against the Kratky–Porod chain system demonstrated superior consistency, underscoring its potential to significantly improve the precision of uncovering geometric details from rheo-SAS data. Further, this approach opens new avenues for investigating the conformations of semiflexible polymers and mechanically induced phase transitions in more complex polymer structures, offering deeper insights into their behavior under various conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement

Here, we present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a symmetry-aware angular basis with radial Gaussian process priors to enable accurate, training-free interpolation and denoising. Computational benchmarks demonstrate reliable recovery of both isotropic and high-order anisotropic features under severe data reduction. Experimental validations on stretched polymers, sheared wormlike micelles, and carbon fibers show improved fidelity and resolution compared to raw measurements, achieving comparable accuracy with up to 50-fold fewer detected neutrons. This approach enables quantitative structural analysis under low-flux, time-limited, or single-shot conditions, extending the applicability of 2D SAS techniques to compact neutron sources and mechanically driven soft matter systems undergoing transient structural changes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2011

Formation of tetragonal or monoclinic ZrO{sub 2} coatings by oxygen plasma treatment of Zr{sub 74.7}Cu{sub 19.7}Nb{sub 5.6} glassy thin films

The authors report on the production of stable nanostructured tetragonal and/or monoclinic ZrO{sub 2} nanopillars achieved by means of oxygen plasma treatment of ternary Zr{sub 74.7}Cu{sub 19.7}Nb{sub 5.6} glassy films. The Zr-based metallic glass thin films were successfully deposited by magnetron sputtering and subsequently subjected to oxygen plasma for various exposure times. The compositions of the oxidized films were determined by Auger electron spectroscopy and X-Ray photoelectron spectroscopy depth profiling while the surface morphology was evaluated by means of atomic force microscopy and scanning electron microscopy. X-Ray diffraction was used for the structural analysis. Our results show that, depending on the length of time of oxygen plasma treatment, tetragonal and/or monoclinic ZrO{sub 2} films can be formed, the surface morphology of which exhibit nanopillar structures with an increased effective surface. These findings provide an easy and efficient way for growing ZrO{sub 2} coatings with a predefined structure suitable for protective and possibly for catalytic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural and Optical Properties of Wurtzite AlGaAs Nanowires Grown by MBE on Si(111) Substrate

Abstract—: We present the results of photoluminescence measurements of Al{sub x}Ga{sub 1 – x}As nanowires, together with the transmission electron microscopy structural analysis. Al{sub x}Ga{sub 1 – x}As nanowires were grown by molecular beam epitaxy under the nominal aluminum contents х = 0.3–0.7. The obtained results demonstrate the presence of wurtzite structure in Al{sub x}Ga{sub 1 – x}As nanowires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Final Technical Report for project entitled Highly Active, Durable, and Ultra-Low PGM NSTF Thin Film ORR Catalysts and Support

In this project, the objective was to develop new oxygen reduction reaction (ORR) electrocatalysts for proton exchange membrane fuel cells (PEMFCs) which could exceed all of the Department of Energy (DOE) 2020 targets listed in DE-FOA-0001224, Subtopic 1b, Table I. The expected outcome was development of one or more electrocatalysts which are substantially improved over the current state-of-the-art in terms of overall activity, durability, and cost, and are suitable for automotive traction and stationary fuel cell applications. This report summarizes this project’s progress towards meeting the stated objectives and includes a summary of key findings and conclusions. The development activities towards new highly active and durable thin film electrocatalysts has led to the discovery of several electrocatalysts which approached or exceeded several DOE 2020 targets for activity, durability, and performance in proton exchange membrane fuel cell (membrane electrode assemblies (MEAs). In this project, electrocatalyst development focused on systematic physical and electrochemical characterization of electrocatalyst activity, durability, and performance in MEAs as a function of electrocatalyst fabrication, compositional and structural variables. The project approach was to develop relationships between the catalyst functional responses (activity, durability and performance) with catalyst physical properties and catalyst fabrication methods. Additionally, the thin film catalysts were integrated onto the unique and durable 3M Nanostructured Thin Film (NSTF) support, consisting of arrays of self-assembled organic crystalline whiskers. The catalysts were evaluated against the project targets via extensive electrochemical characterization in MEA format at 3M, advanced structural and compositional microscopy at Oak Ridge National Laboratory (ORNL), and atomic structure analysis via XAFS at Argonne National Laboratory (ANL). The extensive electrochemical and physical characterization resulted in development of several trends which correlate the catalysts’ electrochemical properties to their physical properties, including composition, structure, and method of fabrication. The development was guided by density functional theory (DFT) modeling at Purdue University and kinetic Monte Carlo (kMC) modeling at Johns Hopkins University. The catalyst simulations provided key insights into the observed experimental activity and durability trends, and additionally were utilized to assess new electrocatalyst concepts prior to or coincident with physical catalyst development. This development has led to several electrocatalyst candidates with activity and durability which approach or exceed DOE targets. One class of catalysts, based on nm-scale thin layers of Pt on Ir, met or exceeded 6 of the 6 DOE targets the project addressed.

08 HYDROGEN↗