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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

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

Development and diagnosis of an atmospheric pressure plasma torch for investigating magnetohydrodynamic instabilities

The development and diagnosis of an atmospheric pressure, non-transferred, DC arc plasma torch for investigating magnetohydrodynamic experiments is presented. Utilizing a custom AC starter circuit coupled with a high power DC power supply a long, laminar plasma jet was successfully generated by adjusting voltage and current characteristics, gas flow rates, and torch geometry (nozzle diameter and length). A complete and detailed description of the design and operation conditions of our torch is presented such that our results may be reproduced. Utilizing copper, aluminum, and tungsten alloy electrode components in conjunction with an electrically isolated water cooling system allows for continuous torch operation. The 50 kV AC starter circuit is coupled with a 15 kW DC power supply via a series injection transformer as a part of the custom arc starter circuit components. Axial and tangential gas flow, with nitrogen as the working gas, is regulated to generate a stable, laminar, atmospheric plasma torch with a jet length of over 80 cm under ideal operating conditions. Here, to visualize the plasma interface in magnetohydrodynamics experiments, a technique was developed to image the cylindrical plasma jet in both the R-Z plane (axial) and R-θ plane (cross sectional) using planar-laser Mie scattering from particles added to the surrounding gas. Plasma emission wavelengths are filtered out allowing scattered light from the particle laden-flow field illuminated at 532 nm by an Nd:YAG laser, to be isolated. Plasma electron temperature and degree of ionization were estimated using a technique based on the well-known Fowler–Milne spectroscopic method. Electron temperatures of up to 14 000 K and degree of ionization up to 27% at the torch exit were obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Adapting confocal Raman microscopy for in situ studies of redox transformations at electrode-electrolyte interfaces

Confocal Raman microscopy was applied to quantify redox species present within the diffusion layer adjacent to an electrode surface under potentiostatic control. A glass microscope coverslip with a thin indium tin oxide (ITO) coating served as both the working electrode and optical window for a microscope-stage mountable spectroelectrochemical cell. A high numerical aperture objective mounted in an inverted microscope frame just below the stage brought excitation radiation through the coverslip window and to a tight focus a few micrometers above the ITO film surface. Species diffusing into the confocal probe volume defined by the excitation beam focus and the collected light region were detected, identified and quantified based on their Raman scattering frequencies and intensities. Here, in measurements that interrogated the interconversion of ferrocyanide and ferricyanide ions as a function of applied voltage, least-squares regression analysis of spectral datasets predicted the formal potential and relative surface concentrations of the ions in good agreement with the expected Nernstian response. Preliminary studies of methyl viologen reduction at an ITO film/Nafion membrane interface were conducted and show the possibility for estimation of mass transport coefficients of redox species within ionic polymer materials.

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

Laser Fabrication of Two-Dimensional Rotating-Lattice Single Crystal

A rotating lattice single (RLS) crystal is a unique form of solid, which was fabricated recently as one-dimensional architecture in glass via solid state transformation induced by laser irradiation. In these objects, the lattice rotates gradually and predictably about an axis that lies in the plane of the crystal and is normal to the laser scanning direction. This paper reports on the fabrication of Sb 2 S 3 two-dimensional (2D) RLS crystals on the surface of 16SbI 3 -84Sb 2 S 3 glass, as a model example: individual RLS crystal lines are joined together using "stitching" or "rastering" as two successful protocols. The electron back scattered diffraction mapping and scanning Laue X-ray microdiffraction of the 2D RLS crystals show gradual rotation of lattice comprising of two components, one along the length of each line and another normal to this direction. The former component is determined by the rotation of the first line of the 2D pattern, but the relative contribution of the last component depends on the extent of overlap between two successive lines. By the appropriate choice of initial seed orientation and the direction of scanning, it is possible to control the lattice rotation, and even to reduce it down to 5 for a 50 × 50 μm 2 2D pattern of Sb 2 S 3 crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Non-equilibrium phenomena and kinetic pathways in self-assembled polyelectrolyte complexes

Polyelectrolyte complexation has been conventionally focused on the thermodynamic states, where assemblies have equilibrated in solutions. Far less attention has been given to complex systems that are kinetically trapped at non-equilibrium states. A combination of time-resolved dynamic light scattering, small angle X-ray scattering (SAXS), and cryogenic transmission electron microscopy (Cryo-TEM) was employed here to investigate the internal structures and morphological evolution of non-equilibrium aggregates forming from a pair of two strong block polyelectrolytes over wide time and length scales. The role of formation pathways of electrostatically driven aggregates was assessed using two processing protocols: direct dissolution and salt annealing. The former led to thermodynamically stable products, while the latter resulted in kinetically trapped transient structures. After adding salt, the metastable structures gradually transformed into stable products. Cryo-TEM images showed the interconnected irregular morphologies of the aggregates, and SAXS data revealed the presence of fuzzy globular complexes with R-g similar to 10 nm within them. A two-step process in the time-dependent structural transformation was found and characterized by a fast breakdown of interconnected transient aggregates followed by a slow redistribution of the incipient individual electrostatic assemblies. Furthermore, the prolonged aggregate disintegration process fitting to a stretched exponential function unveiled the broad relaxation distribution and significant structural heterogeneity in these polyelectrolyte complex nanoaggregates. This work brings new insight into the comprehension of non-equilibrium phenomena in self-assembled electrostatic assemblies and represents a first step toward constructing far-from-equilibrium polyelectrolyte complexes de novo for future applications.

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

Evaluation of Binder Jetting and Chemical Vapor Infiltration as a Production Method for Silicon Carbide Parts for Nuclear Applications

Application of silicon carbide (SiC) is often sought within nuclear energy systems due to its high thermal conductivity, mechanical and environmental stability at elevated temperatures, corrosion resistance, and exceptional displacement damage irradiation tolerance. As such, the transformational challenge reactor (TCR) program is considering its application in its additively manufactured core. SiC may be used as the matrix for the TCR fuel blocks that comprise of TRISO fuel particles embedded inside this material or used as core non-fuel-bearing peripherical structures such as bottom support manifolds. The core peripherical structures serves to support the overall core geometry, direct and guide coolant flow, and also reflect back leaked neutrons into the core. SiC has very low neutron absorption and adequate scattering cross sections that makes it an ideal material for utilization in the TCR core. Like many ceramics, however, SiC is difficult and at times impractical to shape into complex geometries via traditional machining due to its brittleness. Further, large structures comprising nuclear-grade SiC, i.e. highly pure and crystalline, are costly. Additive manufacturing (AM), however, offers the ability to shape materials by adding layer-by-layer rather than subtracting, contributing new possibilities for previously difficult-to-shape materials. Thus, exploring AM as a method to shape SiC offers a highly cost-effective method and is strategic to developing the next generation of components for nuclear reactors. This report outlines an evaluation of binder jet additive manufacturing combined with chemical vapor infiltration (CVI) to produce nearly-dense silicon carbide artifacts in complex geometries suitable for advanced nuclear reactor designs. The focus is placed on the binder jet printing technologies at large scale for nonfuel-bearing structures relevant to the TCR core and other advanced reactors. Among all AM processes, binder jet delivers the highest resolution capability while still maintaining large print sizes, making it the ideal candidate for nuclear component production.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1989

Statistical retrieval of precipitation cell-top altitude using passive 118-GHz observations

A nonlinear statistical-retrieval operator for precipitation cell-top altitude using high-spatial-resolution passive 118-GHz O2 brightness spectra is demonstrated. The retrieval operator consists of a Karhunen-Loeve transformation followed by a rank reduction, a linearization, and a linear minimum mean-square-error estimator. Information from the 118-GHz data on the ambient atmospheric-temperature profile and the precipitation cell size is also incorporated into the linear stage of the retrieval operator. The rms retrieval error is 1.5 km for cumulus-stage cells with tops ranging from 1.5 to 16 km. The sensitivity of nadiral 118-GHz spectra to the cell-top altitude is predominantly due to the scattering and absorption of radiation originating from low, warm atmospheric levels by colder liquid and frozen precipitation This effect causes cold perturbations in the brightness spectrum, which typically become stronger with increasing cell-top altitude.

Gasiewski, A. J.↗
NASA NTRS1992

Development of 3D electromagnetic modeling tools for airborne vehicles

The main goal of this report is to advance the development of methodologies for scattering by airborne composite vehicles. Although the primary focus continues to be the development of a general purpose computer code for analyzing the entire structure as a single unit, a number of other tasks are also being pursued in parallel with this effort. One of these tasks discussed within is on new finite element formulations and mesh termination schemes. The goal here is to decrease computation time while retaining accuracy and geometric adaptability.The second task focuses on the application of wavelets to electromagnetics. Wavelet transformations are shown to be able to reduce a full matrix to a band matrix, thereby reducing the solutions memory requirements. Included within this document are two separate papers on finite element formulations and wavelets.

Volakis, John L.↗
NASA NTRS1994

JPL Fourier transform ultraviolet spectrometer

The Fourier Transform Ultraviolet Spectrometer (FTUVS) is a new high resolution interferometric spectrometer for multiple-species detection in the UV, visible and near-IR. As an OH sensor, measurements can be carried out by remote sensing (limb emission and column absorption), or in-situ sensing (long-path absorption or laser-induced fluorescence). As a high resolution detector in a high repetition rate (greater than 10 kHz) LIF system, OH fluorescence can be discriminated against non-resonant background emission and laser scatter, permitting (0, 0) excitation.

Cageao, R. P.↗
DOE OSTI2015

An efficient tensor transpose algorithm for multicore CPU, Intel Xeon Phi, and NVidia Tesla GPU

An efficient parallel tensor transpose algorithm is suggested for shared-memory computing units, namely, multicore CPU, Intel Xeon Phi, and NVidia GPU. The algorithm operates on dense tensors (multidimensional arrays) and is based on the optimization of cache utilization on x86 CPU and the use of shared memory on NVidia GPU. From the applied side, the ultimate goal is to minimize the overhead encountered in the transformation of tensor contractions into matrix multiplications in computer implementations of advanced methods of quantum many-body theory (e.g., in electronic structure theory and nuclear physics). A particular accent is made on higher-dimensional tensors that typically appear in the so-called multireference correlated methods of electronic structure theory. Depending on tensor dimensionality, the presented optimized algorithms can achieve an order of magnitude speedup on x86 CPUs and 2-3 times speedup on NVidia Tesla K20X GPU with respect to the na ve scattering algorithm (no memory access optimization). Furthermore, the tensor transpose routines developed in this work have been incorporated into a general-purpose tensor algebra library (TAL-SH).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

A spectral boundary integral equation method for the 2-D Helmholtz equation

In this paper, we present a new numerical formulation of solving the boundary integral equations reformulated from the Helmholtz equation. The boundaries of the problems are assumed to be smooth closed contours. The solution on the boundary is treated as a periodic function, which is in turn approximated by a truncated Fourier series. A Fourier collocation method is followed in which the boundary integral equation is transformed into a system of algebraic equations. It is shown that in order to achieve spectral accuracy for the numerical formulation, the nonsmoothness of the integral kernels, associated with the Helmholtz equation, must be carefully removed. The emphasis of the paper is on investigating the essential elements of removing the nonsmoothness of the integral kernels in the spectral implementation. The present method is robust for a general boundary contour. Aspects of efficient implementation of the method using FFT are also discussed. A numerical example of wave scattering is given in which the exponential accuracy of the present numerical method is demonstrated.

Hu, Fang Q.↗
DOE OSTI2017

Magnetic phase transformations and magnetotransport phenomena in La{sub 0.7}Sr{sub 0.3}Mn{sub 1–} {sub x}Co{sub x}O{sub 3} perovskite compounds

The compositions La{sub 0.7}Sr{sub 0.3}Mn{sub 1–} {sub x}Co{sub x}O{sub 3} (0.13 ≤ x ≤ 1) are studied by neutron diffraction, magnetometry, and measuring the magnetotransport properties. The substitution of cobalt ions for manganese ions is shown to decrease the magnetization and the Curie temperature from 270 K (x = 0.13) to 140 K (x = 0.33). As the cobalt ion content increases to x = 0.5, the Curie temperature increases to 190 K, the magnetization decreases, and the electrical resistivity increases. At x > 0.5, the temperature of transition into a paramagnetic state decreases to 68 K (x = 0.8) and then again increases to 225 K for the La{sub 0.7}Sr{sub 0.3}CoO{sub 3} composition. The magnetoresistive effect in the range 0.3 ≤ x ≤ 0.4 reaches 97% and decreases gradually with increasing temperature without anomalies near the Curie point. At x ≤ 0.2, the magnetoresistive effect increases near the Curie temperature. The composition at x = 0.6 is stoichiometric, and no coherent magnetic contribution to neutron scattering is detected. The magnetic properties near x ∼ 0.5 are assumed to be caused by partial ordering of Co{sup 3+} and Mn{sup 4+} ions, and the Co{sup 3+} ions can be in both low- and high-spin states. The magnetic interaction between Co{sup 3+} ions in a high-spin state and Mn{sup 4+} is predominantly ferromagnetic, and the ferromagnetic part of the exchange interactions is close to the ferromagnetic part. These data are used to plot a magnetic La{sub 0.7}Sr{sub 0.3}Mn{sub 1–} {sub x}Co{sub x}O{sub 3} phase diagram.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Magnetic excitations, nonclassicality, and quantum wake spin dynamics in the Hubbard chain

Recent work has demonstrated that quantum Fisher information (QFI), a witness of multipartite entanglement, and magnetic Van Hove correlations G(r,t), a probe of local real-space real-time spin dynamics, can be successfully extracted from inelastic neutron scattering on spin systems through accurate measurements of the dynamical spin structure factor S(k,ω). In this work, we apply theoretically these ideas to the half-filled Hubbard chain with nearest-neighbor hopping, away from the strong-coupling limit. This model has nontrivial redistribution of spectral weight in S(k,ω) going from the noninteracting limit (U = 0) to strong coupling (U→∞), where it reduces to the Heisenberg quantum spin chain. We use the density matrix renormalization group to find S(k,ω), from which QFI is then calculated. We find that QFI grows with U. With realistic energy resolution it becomes capable of witnessing bipartite entanglement above U=2.5 (in units of the hopping), where it also changes slope. This point is also proximate to slope changes of the bandwidth W(U) and the half-chain von Neumann entanglement entropy. We compute G(r,t) by Fourier transforming S(k,ω). The results indicate a crossover in the short-time short-distance dynamics at low U characterized by ferromagnetic light-cone wavefronts, to a Heisenberg-type behavior at large U featuring antiferromagnetic light cones and spatially period-doubled antiferromagnetism. We find this crossover has largely been completed by U=3. Our results thus provide evidence that, in several aspects, the strong-coupling limit of the Hubbard chain is reached qualitatively already at a relatively modest interaction strength. We discuss experimental candidates for observing the G(r,t) dynamics found at low U.

1-dimensional systems↗
DOE OSTI2024

Light-Induced Transformation of Virus-Like Particles on TiO 2

Titanium dioxide (TiO 2 ) shows significant potential as a self-cleaning material to inactivate severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and prevent virus transmission. This study provides insights into the impact of UV-A light on the photocatalytic inactivation of adsorbed SARS-CoV-2 virus-like particles (VLPs) on a TiO 2 surface at the molecular and atomic levels. X-ray photoelectron spectroscopy, combined with density functional theory calculations, reveals that spike proteins can adsorb on TiO 2 predominantly via their amine and amide functional groups in their amino acids blocks. We employ atomic force microscopy and grazing-incidence small-angle X-ray scattering (GISAXS) to investigate the molecular-scale morphological changes during the inactivation of VLPs on TiO 2 under light irradiation. Notably, in situ measurements reveal photoinduced morphological changes of VLPs, resulting in increased particle diameters. These results suggest that the denaturation of structural proteins induced by UV irradiation and oxidation of the virus structure through photocatalytic reactions can take place on the TiO 2 surface. The in situ GISAXS measurements under an N 2 atmosphere reveal that the virus morphology remains intact under UV light. This provides evidence that the presence of both oxygen and UV light is necessary to initiate photocatalytic reactions on the surface and subsequently inactivate the adsorbed viruses. The chemical insights into the virus inactivation process obtained in this study contribute significantly to the development of solid materials for the inactivation of enveloped viruses.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Influence of Domain Walls in the Incommensurate Charge Density Wave State of Cu Intercalated 1 T –TiSe 2

We report a low-temperature scanning tunneling microscopy study of the charge density wave (CDW) order in 1T–TiSe 2 and Cu 0.08 TiSe 2 . In pristine 1T–TiSe 2 we observe a long-range coherent commensurate CDW (CCDW) order. In contrast, Cu 0.08 TiSe 2 displays an incommensurate CDW (ICDW) phase with localized CCDW domains separated by domain walls. Furthermore, density of states measurements indicate that the domain walls host an extra population of fermions near the Fermi level which may play a role in the emergence of superconductivity in this system. Fourier transform scanning tunneling spectroscopy studies suggest that the dominant mechanism for CDW formation in the ICDW phase may be electron-phonon coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ab Initio Structure Factors for Spin-Dependent Dark Matter Direct Detection

We present converged ab initio calculations of structure factors for elastic spin-dependent WIMP scattering off all nuclei used in dark matter direct-detection searches: 19 F, 23 Na, 27 Al, 29 Si, 73 Ge, 12 7I, and 129,131 Xe. From a set of established two- and three-nucleon interactions derived within chiral effective field theory, we construct consistent WIMP-nucleon currents at the one-body level, including effects from axial-vector two-body currents. We then apply the in-medium similarity renormalization group to construct effective valence-space Hamiltonians and consistently transformed operators of nuclear responses. Combining the recent advances of natural orbitals with three-nucleon forces expressed in large spaces, we obtain basis-space converged structure factors even in heavy nuclei. Generally results are consistent with previous calculations but large uncertainties in 127 I highlight the need for further study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Detection, monitoring, and determination of location of changes in metallic structures using multimode acoustic signals

Acoustic transducers generate and receive acoustic signals at multiple locations along a surface of rigid structure, wherein longitudinal spacing between transducer locations define measurement zones. Acoustic signals with chosen amplitude-time-frequency characteristics excite multiple vibration modes in the structure within each zone. Small mechanical changes in inspection zones lead to scattering and attenuation of broadband acoustic signals, which are detectable as changes in received signal characteristics as part of a through-transmission technique. Additional use of short, narrowband pulse acoustic signals as part of a pulse-echo technique allows determination of the relative location of the mechanical change within each zone based on the differential delay profiles. For accurate acoustic modeling and simulation, the mesh size, time step, time delay, and time-window size are optimized. Frequency normalization of the Short-Time Fourier Transform of acoustic response output improves experiment-simulation cross-validation. Applications of the method to structures with arbitrarily complex geometries are also demonstrated.

Findikoglu, Alp Tugrul↗
DOE OSTI2025

Polyhalohydrins: Investigating Vicinal Functionalities by Ring-Opening of Epoxides on Polyolefins

Halohydrins are functional groups that are underexplored in polymer science. This study synthesized and examined structure–property relationships of halohydrin-functionalized polymers derived from polycyclooctene (PCOE), which was obtained via ring-opening metathesis polymerization (ROMP). The polyhalohydrins, including polychlorohydrin, polybromohydrin, and polyiodohydrin, were produced through a two-step process involving epoxidation of PCOE followed by epoxide ring-opening using hydrochloric, hydrobromic, or hydroiodic acid. These stereoirregular and regioirregular polymers are amorphous as measured by differential scanning calorimetry and X-ray scattering. Lap joint shear testing revealed an enhanced adhesive performance in polychlorohydrin and polybromohydrin, with the former demonstrating nearly three times the ultimate shear stress compared to a model polyethylene, hydrogenated PCOE. Additionally, contact angle measurements and surface free energy analysis showed an increase in hydrophilicity and polarity from iodine- to bromine- to chlorine-functionalized polyhalohydrins, aligning with trends in adhesion strength. Furthermore, these results underscore the potential of halohydrin functionalization as a versatile approach for tuning surface properties, offering new opportunities for polymer-to-polymer transformations.

Functional groups↗