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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Prediction of structures and magnetic orientations in solid alpha and beta-O2

A quasi-harmonic-lattice-dynamics method coupled with a pattern-recognition optimization scheme is used to determine the minimum energy structures and magnetic orientations of solid oxygen. It is shown that the magnetic interaction is responsible for the stability of alpha-O2 with respect to beta-O2 at zero temperature and pressure. The calculated alpha-O2 lattice parameters, magnetic orientations, and sublimation energy are in good agreement with experiment. Phonon dispersion curves are calculated at vector k not equal to zero and the acoustic sound velocities are determined. The rms translational and orientational fluctuations from equilibrium are also calculated. The beta-O2 phase is described by constraining the magnetic moments so that the magnetic Hamiltonian preserves the hexagonal symmetry of the crystal. The calculated lattice parameters are in good agreement with the experiments, and a three-sublattice, quasi-helical magnetic orientation is predicted from structural and energetic considerations.

Etters, R. D.↗
DOE OSTI2015

Structural and optical properties of electron beam evaporated yttria stabilized zirconia thin films

Yttria stabilized zirconia (10 mole % Y{sub 2}O{sub 3}) thin films were deposited on quartz substrates using electron beam physical vapor deposition at the substrate temperatures in the range 300 – 973 K. XRD analysis showed cubic crystalline phase of YSZ films with preferred orientation along (111). The surface roughness was found to increase with the increase of deposition temperatures. The optical band gap of ∼5.7 eV was calculated from transmittance curves. The variation in the optical properties is correlated with the changes in the microstructural features of the films prepared as a function of substrate temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Control over emergence and alignment of transient blisters in thermo-responsive gels using hierarchically patterned substrates

Surfaces with tunable microscale textures are vital in a large variety of technological applications, including heat transfer, antifouling and adhesion. To facilitate such broad-scale use, there is a need to create surfaces that undergo reconfigurable changes in topology and thus, enable switchable functionality. To date, there is a relative dearth of methods for engineering surfaces that can be actuated to change topography over a range of length scales, and hence, form tunable hierarchically structured layers. Combining modeling and experiments, we design a geometrically patterned, thermo-responsive poly (N-isopropylacrylamide) gel film that undergoes controllable hierarchical changes in topology with changes in temperature. At the bottom, the film is covalently bound to a solid, curved substrate; at the top, the film encompasses longitudinal rectangular ridges that are oriented perpendicular to the underlying cylindrical curves. At temperatures below lower critical solution temperature (LCST), the swollen gel exhibits 3D variations in polymer density and thickness defined by the gel's top and bottom topography. As the temperature rises above LCST, the interplay between the upper ridges and lower curves in the gel drives non-uniform, directional solvent transport, the nucleation and propagation of a phase-separated higher-density skin layer, and the resulting pressure buildup within the film. These different, interacting kinetic processes lead to an instability, which produces transient microscopic blisters in the film. Through simulations, we show how tuning the width of the ridges modifies the propagation of a skin layer and creates localized pressure build-up points, which enables control over the emergence, distribution, and alignment of the microscopic blisters. Futhermore, we provide a simple argument to predict the size of such microscopic features. Experiments confirm our predictions and further highlight how our computational model enables the rational design of topographical transitions in these tunable films. The development of actuatable, hierarchically structured films provides new routes for achieving switchable functionality in actuators, drug release systems and adhesives.

42 ENGINEERING↗
DOE OSTI2018

Synthesis and Magnetic Properties of Nanocrystalline FeTiO{sub 3} Materials

Ilmenite (FeTiO{sub 3}) nanoparticles with different size distributions were prepared through a sol-gel auto-ignition method. As-prepared powder is annealed at moderate temperatures to get nanocrystalline FeTiO{sub 3}, and structural, micro-structural, and magnetization characterizations are carried out. Magnetization vs temperature shows antiferromagnetic ordering around 52 K and below 15 K a weak ferromagnetic order develops. The Curie-Weiss law is well obeyed above the Néel temperature (T{sub N}) for all samples. Hysteresis curves show finite coercivity below the peak temperature and none at room temperature. M-H curves for all the samples cooled with a bias magnetic field show exchange bias below T{sub N} which is interpreted due to the finite size and surface effects. The exchange bias is attributed to weak ferromagnetism due to surface spin disorder (Dzyaloshinskii-Moriya interaction) and ferromagnetic interaction (double exchange) due to mixed valence states of Fe ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Magnetic study of M-type Ru–Ti doped strontium hexaferrite nanocrystalline particles

We carried out a systematic study on the effect of the substitution of Ti2+ and Ru4+ ions for Fe3+ ions on the structural and magnetic properties of the strontium ferrite SrFe12-2xRuxTixO19 nanoparticles with (0 <= x <= 0: 3), using x-ray diffraction, Quantum Design PPMS-9 magnetometry, and electrical resistivity. A clear irreversibility between the zero-field-cooled and field-cooled curves was observed below room temperature and the zero-field-cooled magnetization curves displayed a broad peak at a temperature TM. These results were discussed within the framework of random particle assembly model and associated with the magnetic domain wall motion. The resistivity data showed some kind of a transition from insulator to perfect insulator around TM. The high-temperature magnetization measurements exhibited sharp peaks just below T-c indicating a superparamagnetic behavior. With Ru-Ti substitution, the saturation magnetization at 5 K showed small variations were it slightly increased with increasing x up to 0.2, and then decrease for x = 0.3, while the coercivity decreased monotonically, recording a reduction of about 78% at x = 0.3. These results were discussed in light of the cationic distributions based on the results of the structural refinements.

Alsmadi, A. M.↗
NASA NTRS1999

High Resolution Triple Axis X-Ray Diffraction Analysis of II-VI Semiconductor Crystals

The objective of this research program is to develop methods of structural analysis based on high resolution triple axis X-ray diffractometry (HRTXD) and to carry out detailed studies of defect distributions in crystals grown in both microgravity and ground-based environments. HRTXD represents a modification of the widely used double axis X-ray rocking curve method for the characterization of grown-in defects in nearly perfect crystals. In a double axis rocking curve experiment, the sample is illuminated by a monochromatic X-ray beam and the diffracted intensity is recorded by a fixed, wide-open detector. The intensity diffracted by the sample is then monitored as the sample is rotated through the Bragg reflection condition. The breadth of the peak, which is often reported as the full angular width at half the maximum intensity (FWHM), is used as an indicator of the amount of defects in the sample. This work has shown that high resolution triple axis X-ray diffraction is an effective tool for characterizing the defect structure in semiconductor crystals, particularly at high defect densities. Additionally, the technique is complimentary to X-ray topography for defect characterization in crystals.

Volz, H. M.↗
DOE OSTI2019

Physical Properties of Mn{sub 2}O{sub 3} Nanoparticles Synthesized by Co-precipitation Method at Different pH Values

Mn{sub 2}O{sub 3} nanoparticles were synthesized at different pH values ranging from 10 to 13 by co-precipitation technique. The characterization of all samples were completed by X-ray diffraction (XRD), transmission electron microscopy (TEM), energy-dispersive X-ray (EDX), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), ultraviolet-absorption spectroscopy (UV), Raman spectroscopy, and M–H loop measurements. The XRD spectra show that the structure of Mn{sub 2}O{sub 3} is cubic, and the lattice parameter a decreases as pH increases. Crystalline size, determined from TEM and XRD analyses, decreases as pH increases. TGA curves show that a mass loss is significantly affected as pH increases, indicating the decomposition of organic species besides the oxidation of Mn{sub 2}O{sub 3} to Mn{sub 3}O{sub 4}. FTIR spectra indicate that the absorption peaks at 593.73 and 519.09 cm{sup − 11} referred to the stretching vibration of Mn–O and Mn–O–Mn bonds during the synthesis of Mn{sub 2}O{sub 3} nanoparticles. UV-visible spectroscopy is measured in the range 250–800 nm and showed a deviation to the lower wavelength in addition to an increase in the band-gap energy (E{sub g}) values from 1.012 to 1.370 eV is obtained. Raman spectra shows a slight deviation to the left which is conversely proportional to the crystalline size. M–H loops for the prepared samples were measured and the results of retentivity (M{sub s}) and coercivity (H{sub c}) were discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman–Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |R n + c| –m . Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

3D Nanomagnetism in Low Density Interconnected Nanowire Networks

Free-standing, interconnected metallic nanowire networks with densities as low as 40 mg/cm 3 have been achieved over centimeter-scale areas, using electrodeposition into polycarbonate membranes that have been ion-tracked at multiple angles. Networks of interconnected magnetic nanowires further provide an exciting platform to explore 3-dimensional nanomagnetism, where their structure, topology, and frustration may be used as additional degrees of freedom to tailor the materials properties. New magnetization reversal mechanisms in cobalt networks are captured by the first-order reversal curve method, which demonstrate the evolution from strong demagnetizing dipolar interactions to intersection-mediated domain wall pinning and propagation, and eventually to shape-anisotropy dominated magnetization reversal. These findings open up new possibilities for 3-dimensional integrated magnetic devices for memory, complex computation, and neuromorphics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

How to add a five-membered ring to polycyclic aromatic hydrocarbons (PAHs) – molecular mass growth of the 2-naphthyl radical (C 10 H 7 ) to benzindenes (C 13 H 10 ) as a case study

The three-ring polycyclic aromatic hydrocarbons (PAHs) 3 H -benz[ e ]indene (C 13 H 10 ) and 1 H -benz[ f ]indene (C 13 H 10 ) along with their naphthalene-based isomers 2-(prop-2-yn-1-yl)naphthalene (C 13 H 10 ), 2-(prop-1-yn-1-yl)naphthalene (C 13 H 10 ), and 2-(propa-1,2-dien-1-yl)naphthalene (C 13 H 10 ) were formed through a “directed synthesis” via a high temperature chemical micro reactor under combustion-like conditions (1300 ± 35 K) through the reactions of the 2-naphthyl isomer (C 10 H 7 ˙) with allene (C 3 H 4 ) and methylacetylene (C 3 H 4 ). The isomer distributions were probed utilizing tunable vacuum ultraviolet radiation from the Advanced Light Source (ALS) by recording the photoionization efficiency curves at mass-to-charge of m / z = 166 (C 13 H 10 ) and 167 ( 13 CC 12 H 10 ) of the products in a supersonic molecular beam. Complemented by electronic structure calculations, our study reveals critical mass growth processes via annulation of a five-membered ring from the reaction between aryl radicals and distinct C 3 H 4 isomers at elevated temperatures as present in combustion processes and in circumstellar envelopes of carbon stars. The underlying reaction mechanisms proceed through the initial addition of the 2-naphthyl radical with its radical center to the π-electron density of the allene and methylacetylene reactants via entrance barriers between 8 and 14 kJ mol -1 , followed by isomerization (hydrogen shifts, ring closure), and termination via atomic hydrogen losses accompanied by aromatization. The reaction mechanisms reflect the formation of indene – the prototype PAH carrying a single five- and a single six-membered ring – synthesized through the reaction of the phenyl radical (C 6 H 5 ˙) with allene and methylacetylene. In conclusion, this leads us to predict that aryl radicals – upon reaction with allene/methylacetylene – may undergo molecular mass growth processes via ring annulation and de facto addition of a five-membered ring to form molecular building blocks essential to transit planar PAHs out of the plane.

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

Understanding resonant tunnel transport in non-identical and non-aligned clusters as applied to disordered carbon systems

We study the conductance spectra and the corresponding current-voltage characteristics of a set of three impurity clusters of different sizes arranged in the form of a scalene triangle and compare with the transport of their horizontal and vertical configurations. The tuning capability of resonant tunnelling features in a quantum dot device made of these non-aligned impurity clusters is demonstrated by re-distributing their diameters and inter-cluster distances in a systematic manner. By manipulating the inter-cluster coupling for a scalene triangular configuration, the transition of current-voltage curves from a step-like feature to a negative differential resistance can be produced. This process also yields conductance features for triangular configurations, which can be compared to the quantum dot structures perfectly aligned to the direction of the propagating wavevector. The strength of inter-cluster coupling or order parameter for these configurations is analysed from the relative variation of the width and the energy difference of the sharp and broad peaks observed in the density of states spectra. Based on the relative change of the inter-cluster coupling with the cluster configurations, a transport model applicable to structurally inhomogeneous systems is proposed in order to explain the experimentally observed variation of the energy band gap with the disorder parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Magnetic and dielectric characterization of Co{sub 0.9}Ni{sub 0.1}Fe{sub 2}O{sub 4} prepared by hydroxide co-precipitation method

Co{sub 1–x} Ni{sub x}Fe{sub 2}O{sub 4} (where x=0.1) were prepared by using the hydroxide co-precipitation method. An obtained precipitate was sintered at 1100°C by microwave sintering technique. The structural analysis confirms the single-phase cubic spinel structure with Fd-3m space group. The magnetic characterization was carried out at temperature 300K.Saturation magnetisation and coercivity is 77.22 and 908 Oe. Irreversibility is observed between the ZFC and FC curves at 100 Oe. The variation in the dielectric constant and loss tangent are studied at room temperature with increasing frequency. Continues decrease in the the dielectric constant with increasing frequency shows inverse dependence on frequency. Morphological and elemental studies were done by using the scanning electron microscope with EDAX.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multigap nodeless superconductivity in the topological semimetal PdTe

Recently, PdTe was identified as a spin-orbit-coupled topological Dirac semimetal and was claimed to exhibit both bulk-nodal and surface-nodeless superconducting gaps. Here we report on ultra-low-temperature thermal-conductivity measurements on PdTe single crystals with T c = 4.5 K to investigate its superconducting gap structure. It is found that the residual linear term κ 0 /T is negligible in zero magnetic field. Furthermore, the field dependence of κ 0 ⁡(H)/T exhibits an S-shaped curve. These results suggest that PdTe has multiple nodeless superconducting gaps, which is at odds with the claimed bulk-nodal gap. The reason for the discrepancy is likely that previous angle-resolved photoemission spectroscopy measurements were only performed down to 2 K and cannot observe the smaller nodeless gap. As a result, the fully gapped superconducting state in PdTe is compatible with it being a topological superconductor candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nanoscale Critical Phenomena in a Complex Fluid Studied by X-ray Photon Correlation Spectroscopy.

The advent of high-speed x-ray photon correlation spectroscopy now allows the study of critical phenomena in fluids to much smaller length scales and over a wider range of temperatures than is possible with dynamic light scattering. We present an x-ray photon correlation spectroscopy study of critical fluctuation dynamics in a complex fluid typical of those used in liquid-liquid extraction (LLE) of ions,dodecane-DMDBTDMA with extracted aqueous Ce(NO 3 ) 3 . We observe good agreement with both staticand dynamic scaling without the need for significant noncritical background corrections. Critical exponents agree with 3D Ising values, and the fluctuation dynamics are described by simple exponential relaxation.The form of the dynamic master curve deviates somewhat from the Kawasaki result, with a more abrupt transition between the critical and noncritical asymptotic behavior. The concepts of critical phenomena thus provide a quantitative framework for understanding the structure and dynamics of LLE systems and a path forward to new LLE processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Engineering and revealing Dirac strings in spinor condensates

Artificial monopoles have been engineered in various systems, yet there has been no systematic study of the singular vector potentials associated with the monopole field. We show that the Dirac string, the line singularity of the vector potential, can be engineered, manipulated, and made manifest in a spinor atomic condensate. We elucidate the connection among spin, orbital degrees of freedom, and the artificial gauge, and show that there exists a mapping between the vortex filament and the Dirac string. We also devise a proposal where preparing initial spin states with relevant symmetries can result in different vortex patterns, revealing an underlying correspondence between the internal spin states and the spherical vortex structures. Such a mapping also leads to a new way of constructing spherical Landau levels, and monopole harmonics. Our observation provides insights into the behavior of quantum matter possessing internal symmetries in curved spaces. Published by the American Physical Society 2024

Xu, Gui-Sheng↗
DOE OSTI2015

SU-E-T-618: Plan Robustness Study of Volumetric-Modulated Arc Therapy Vs. Intensity-Modulated Radiation Therapy for Head and Neck Cancer

Purpose: Lack of plan robustness may contribute to local failure in volumetric-modulated arc therapy (VMAT) to treat head and neck (H&N) cancer. Thus we compared plan robustness of VMAT with intensity-modulated radiation therapy (IMRT). Methods: VMAT and IMRT plans were created for 9 H&N cancer patients. For each plan, six new perturbed dose distributions were computed — one each for ± 3mm setup deviations along the S-I, A-P and L-R directions. We used three robustness quantification tools: (1) worst-case analysis (WCA); (2) dose-volume histograms (DVHs) band (DVHB); and (3) root-mean-square-dose deviation (RMSD) volume histogram (DDVH). DDVH represents the relative volume (y) on the vertical axis and the RMSD (x) on the horizontal axis. Similar to DVH, this means that y% of the volume of the indicated structure has the RMSD at least x Gy[RBE].The width from the first two methods at different target DVH indices (such as D95 and D5) and the area under the DDVH curves (AUC) for the target were used to indicate plan robustness. In these robustness quantification tools, the smaller the value, the more robust the plan is. Plan robustness evaluation metrics were compared using Wilcoxon test. Results: DVHB showed the width at D95 from IMRT to be larger than from VMAT (unit Gy) [1.59 vs 1.18 (p=0.49)], while the width at D5 from IMRT was found to be slightly larger than from VMAT [0.59 vs 0.54 (p=0.84)]. WCA showed similar results [D95: 3.28 vs 3.00 (p=0.56); D5: 1.68 vs 1.95 (p=0.23)]. DDVH showed the AUC from IMRT to be slightly smaller than from VMAT [1.13 vs 1.15 (p=0.43)]. Conclusion: VMAT plan robustness is comparable to IMRT plan robustness. The plan robustness conclusions from WCA and DVHB are DVH parameter dependent. On the other hand DDVH captures the overall effect of uncertainties on the dose to a volume of interest. NIH/NCI K25CA168984; Eagles Cancer Research Career Development; The Lawrence W. and Marilyn W. Matteson Fund for Cancer Research Mayo ASU Seed Grant; The Kemper Marley Foundation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

IIA Incremental Interval Assignment

IIA is a solver for optimizing integer matrix problems Ax=b. It was developed to decide the number of mesh edges on model curves (intervals) for quad and hex meshing. Meshing schemes impose constraints ranging from the mild requirement (i.e. that any quad mesh must have an even number of edges on its boundary) to structured mapped patches where opposite sides of a rectangle must have exactly equal numbers of edges. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2020-13618 M

MItchell, Scott↗