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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Investigation of defect nucleation in titanium under mechanical loading

The paper undertakes a study of plastic deformation in a titanium crystallite under mechanical loading (uniaxial tension and indentation) in terms of atomic mechanisms of its generation and development. The molecular dynamics method with many-body interatomic potentials is employed. It is shown that there is a threshold strain, at which a crystal reveals the generation of local structural transformations associated with changes in atomic configurations of the first and second coordination spheres. The onset of plastic deformation in a crystallite is accompanied by a stepwise decrease in potential energy. The effect of free surfaces and grain boundaries on the generation of local structural transformations in a titanium crystallite is investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Group III Acceptors with Shallow and Deep Levels in Silicon Carbide: ESR and ENDOR Studies

Results of investigations of Group III acceptors (B, Al, and Ga) in crystals of silicon carbide using the most informative electron spin resonance and electron nuclear double resonance methods are presented. Structural models of the acceptors with shallow and deep levels are considered. In addition to the data obtained earlier, studies using high-frequency magnetic resonance were obtained, which allowed revealing orthorhombic deviations from the axial symmetry for the deep acceptors; theoretical analysis explains experimentally found shifts of g factors for the deep acceptors arising due to the orthorhombic deviations, which appear probably due to the Jahn–Teller effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electron affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Quantum Memristors with Superconducting Circuits

Memristors are resistive elements retaining information of their past dynamics. They have garnered substantial interest due to their potential for representing a paradigm change in electronics, information processing and unconventional computing. Given the advent of quantum technologies, a design for a quantum memristor with superconducting circuits may be envisaged. Along these lines, we introduce such a quantum device whose memristive behavior arises from quasiparticle-induced tunneling when supercurrents are cancelled. Here in this paper, for realistic parameters, we find that the relevant hysteretic behavior may be observed using current state-of-the-art measurements of the phase-driven tunneling current. Finally, we develop suitable methods to quantify memory retention in the system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quench Simulation and Validation for EIC Direct Wind Magnets

The Electron-Ion Collider (EIC), a new facility to be built in the United States at the U.S. Department of Energy’s Brookhaven National Laboratory in collaboration with Thomas Jefferson National Accelerator Facility-will be the only new particle collider in the U.S. for the next 10∼20 years. The EIC project will investigate the origin of mass and building blocks of the Universe. It will accelerate and collide beams of electrons with protons and nuclei. Unlike any collider that has ever existed before, both EIC’s particle beams will be polarized, meaning their spins will be aligned in a controlled way to allow for precision measurements. Different types of new superconducting magnets will be required near the interaction region (IR) of EIC. A 6-around-1 NbTi cable will be used for some of those new superconducting magnets. Given the relatively smaller conductors used for those direct wind magnets, the overall engineering current density will be 2–3 times higher in comparison to traditional collared superconducting magnets in other accelerator magnets. This is technically challenging and potentially represents high risks for quench protection. Here, in this paper we use different tools and methods for quench simulation for several EIC direct wind magnets. We also present results of a sensitivity study, exploring different material properties and Jc curves. This paper also discusses and validates the quench simulation results with measurement results from a small-scale serpentine magnet tested at BNL in October 2024.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

High resolution neutron Larmor diffraction using superconducting magnetic Wollaston prisms

The neutron Larmor diffraction technique has been implemented using superconducting magnetic Wollaston prisms in both single-arm and double-arm configurations. Successful measurements of the coefficient of thermal expansion of a single-crystal copper sample demonstrates that the method works as expected. Our experiment involves a new method of tuning by varying the magnetic field configurations in the device and the tuning results agree well with previous measurements. The difference between single-arm and double-arm configurations has been investigated experimentally. Here, we conclude that this measurement benchmarks the applications of magnetic Wollaston prisms in Larmor diffraction and shows in principle that the setup can be used for inelastic phonon line-width measurements. The achievable resolution for Larmor diffraction is comparable to that using Neutron Resonance Spin Echo (NRSE) coils. Furthermore, the use of superconducting materials in the prisms allows high neutron polarization and transmission efficiency to be achieved.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Experimental constraints on the Zn 73 ( n , γ ) Zn 74 reaction rate

Background: The recent observation of a neutron-star merger finally confirmed one astrophysical location of the rapid neutron-capture process (r-process). Evidence of the production of A < 140 nuclei was seen, but there is still little detailed information about how those lighter elements are produced in such an environment. Many of the questions surrounding the A ≈ 80 nuclei are likely to be answered only when the nuclear physics involved in the production of r-process nuclei is well understood. Neutron-capture reactions are an important component of the r-process, and neutron-capture cross sections of r-process nuclei, which are very neutron rich, have large uncertainties. Purpose: Indirectly determine the neutron-capture cross section and reaction rate of 73 Zn(n,γ ) 74 Zn. Methods: The nuclear level density (NLD) and γ-ray strength function (γSF) of 74 Zn were determined following a total absorption spectroscopy (TAS) experiment focused on the β decay of 74 Cu into 74 Zn performed at the National Superconducting Cyclotron Laboratory. The NLD and γSF were used as inputs in a Hauser-Feshbach statistical model to calculate the neutron-capture cross section and reaction rate. Results: The NLD and γSF of 74 Zn were experimentally constrained for the first time using β-delayed γ rays measured with TAS and the β-Oslo method. The NLD and γSF were then used to constrain the neutron-capture cross section and reaction rate for the 73 Zn(n, γ ) 74 Zn reaction. In Conclusion, the uncertainty in the neutron-capture cross section and reaction rate of 73 Zn(n, γ ) 74 Zn calculated in TALYS was reduced to under a factor of 2 from a factor of 5 in the cross section and a factor of 11 in the reaction rate using the experimentally obtained NLD and γSF.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Process metallurgy simulation for metal drawing process optimization by using two-scale finite element method

We developed two-scale FE analysis procedure based on the crystallographic homogenization method by considering the hierarchical structure of poly-crystal aluminium alloy metal. It can be characterized as the combination of two-scale structure, such as the microscopic polycrystal structure and the macroscopic elastic plastic continuum. Micro polycrystal structure can be modeled as a three dimensional representative volume element (RVE). RVE is featured as by 3×3×3 eight-nodes solid finite elements, which has 216 crystal orientations. This FE analysis code can predict the deformation, strain and stress evolutions in the wire drawing processes in the macro- scales, and further the crystal texture and hardening evolutions in the micro-scale. In this study, we analyzed the texture evolution in the wire drawing processes by our two-scale FE analysis code under conditions of various drawing angles of dice. We evaluates the texture evolution in the surface and center regions of the wire cross section, and to clarify the effects of processing conditions on the texture evolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Low-loss Si-based Dielectrics for High Frequency Components of Superconducting Detectors

Silicon-based dielectric is crucial for many superconducting devices, including high-frequency transmission lines, filters, and resonators. Defects and contaminants in the amorphous dielectric and at the interfaces between the dielectric and metal layers can cause microwave losses and degrade device performance. Optimization of the dielectric fabrication, device structure, and surface morphology can help mitigate this problem. We present the fabrication of silicon oxide and nitride thin film dielectrics. We then characterized them using Scanning Electron Microscopy, Atomic Force Microscopy, and spectrophotometry techniques. The samples were synthesized using various deposition methods, including Plasma-Enhanced Chemical Vapor Deposition and magnetron sputtering. The film's morphology and structure were modified by adjusting the deposition pressure and gas flow. The resulting films were used in superconducting resonant systems consisting of planar inductors and capacitors. Measurements of the resonator properties, including their quality factor, were performed.

low-loss dielectrics↗
DOE OSTI2016

Phase transitions in a two-dimensional antiferromagnetic Potts model on a triangular lattice with next-nearest neighbor interactions

Phase transitions (PTs) and frustrations in two-dimensional structures described by a three-vertex antiferromagnetic Potts model on a triangular lattice are investigated by the Monte Carlo method with regard to nearest and next-nearest neighbors with interaction constants J{sub 1} and J{sub 2}, respectively. PTs in these models are analyzed for the ratio r = J{sub 2}/J{sub 1} of next-nearest to nearest exchange interaction constants in the interval |r| = 0–1.0. On the basis of the analysis of the low-temperature entropy, the density of states function of the system, and the fourth-order Binder cumulants, it is shown that a Potts model with interaction constants J{sub 1} < 0 and J{sub 2} < 0 exhibits a first-order PT in the range of 0 ⩽ r < 0.2, whereas, in the interval 0.2 ⩽ r ⩽ 1.0, frustrations arise in the system. At the same time, for J{sub 1} > 0 and J{sub 2} < 0, frustrations arise in the range 0.5 < |r| < 1.0, while, in the interval 0 ⩽ |r| ⩽ 1/3, the model exhibits a second-order PT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Low-loss millimeter-wave resonators with an improved coupling structure

Millimeter-wave superconducting resonators are a useful tool for studying quantum device coherence in a new frequency domain. However, improving resonators is difficult without a robust and reliable method for coupling millimeter-wave signals to 2D structures. We develop and characterize a tapered transition structure coupling a rectangular waveguide to a planar slotline waveguide with better than 0.5 dB efficiency over 14 GHz, and use it to measure ground-shielded resonators in the W band (75–110 GHz). Having decoupled the resonators from radiative losses, we consistently achieve single-photon quality factors above 10 5 , with a two-level-system loss limit above 10 6 , and verify the effectiveness of oxide removal treatments to reduce loss. These values are 4–5 times higher than those previously reported in the W band, and much closer to typical planar microwave resonators. The improved losses demonstrated by these on-chip millimeter-wave devices shed new light on quantum decoherence in a different frequency regime, offer increased selectivity for high-frequency detectors, and enables new possibilities for hybrid quantum experiments integrating millimeter-wave frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Physical Operating Principles of Palladium–Barium Cathodes of Microwave Devices

High-resolution X-ray diffraction method (XRD) is used to determine sizes and crystallographic orientation of the nanocrystallites of the Pd and Pd{sub 5}Ba phases in palladium–barium cathode. Electron spectroscopy for chemical analysis (ESCA) is used to study Ba and Pd chemical states in cathode material and determine the phase composition including dissolved microimpurities in the phases. The comparison of the XRD and ESCA data makes it possible to reveal effects related to the formation of the BaO crystallites in the cathode material, which are responsible for the emission properties. Electron-energy loss spectroscopy is used to determine the concentration of oxygen vacancies in the BaO crystallites that are formed in the cathode material due to activation. An original crystallite model of the working palladium–barium cathodes that is based on the results of this work may serve as an alternative to the known film model and makes it possible to optimize technology of cathode fabrication and activation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

First principles study of the Fermi surface topology of CeCu 2 ⁢Si 2

Since the discovery of heavy-fermion superconductivity in CeCu 2 ⁢Si 2 , the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4⁢𝑓 electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu 2 ⁢Si 2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488⁢𝑚 𝑒 ) and light (4.35⁢𝑚 𝑒 ) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Correlation between fabrication factor and superconducting properties of the Tl-and-Bi-based high-Tc superconductor

Large critical current densities (J(sub c)) were obtained in c axis oriented Tl-1 223/Ag composite tapes fabricated by spraying methods without a vacuum. Transport measurements at 77K under a zero field indicated a J(sub c) of 9 x 10(exp 4) A/sq cm and 7 x 10(exp 3) A/sq cm at 1T for the tapes fabricated by spray pyrolysis. The novel GPM method was also applied for Bi-2212/Ag PIT composite wire, and found to be very effective for improving the distribution of voids, which caused from the melt-solidifying process. The GPM showed a marked effect for obtaining homogeneous long wire. A 1 T class coil was successfully fabricated with monocore wire.

Maki, Naoki↗
DOE OSTI2018

Phase Diagrams of a Ferrimagnetic Superlattice in a Transverse Field: a Quantum Monte Carlo Simulation

In this work, quantum Monte Carlo simulation based on the Trotter-Suzuki formalism has been used to study the phase diagrams of a superlattice formed by two ferromagnetic slabs A and B with an antiferromagnetic interfacial coupling in a Transverse field. The effect of the transverse field Ω, the exchange coupling J{sub A}, and the thickness of the two slabs A and B on the phase diagrams of the system have been investigated. A number of interesting phenomena have been found. In particular, the superlattice can exhibit a compensation temperature T{sub k} or a compensation transverse field Ω{sub k} for certain ranges of the exchange interactions. The dependence of the critical and compensation behaviors on the slabs thicknesses has been also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ab Initio Study of Electronic, Magnetic, and Thermoelectric Response of ZTi{sub 2}O{sub 4} (Z = Mg, Zn, and Cd) Through mBJ Potential

The electronic, magnetic, and thermoelectric properties of ZTi{sub 2}O{sub 4} (Z = Mg, Zn, and Cd) spinel oxides are analyzed by applying DFT approach. The band structure (BS) and density of states (DOS) illustrate a ferromagnetic state due to the evident exchange splitting leading to the energy shift in the spin-polarized sub-bands. Furthermore, ferromagnetic state stability is also justified through the computed crystal field, Jahn-Teller, and exchange energies. The exchange energy exceeding the crystal field energy reveals that ferromagnetism is mediated due to electrons, which is also consistent with the computed negative indirect exchange energy. Using BoltzTraP code, thermoelectric investigation illustrate that Mg, Zn, and Cd cations can tune the optimum power factor to intermediate and higher temperatures, which suggests potential energy harvesting applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Calculation of AC Magnetizing Loss of ReBCO Superconducting Tapes Subjected to Applied Distorted Magnetic Fields

In recent years, there are fast-increasing concerns on the utilizations of superconducting rotating electrical machines in different application areas, such as ship propulsion systems, aircraft drivers, and wind turbine generators, since these machines exhibit the merits of high current density, compact design, high power density, light weight, high torque density as well as high efficiency. One of the main limitations in front of the vast use of superconducting tapes in the fabrication of electrical machineries is AC magnetizing loss when tapes are exposed to an external magnetic field, which can decrease the critical current density of wires, as well. In the literature, most of the research works have been done on calculation of the AC magnetizing loss under a pure external magnetic field, while in reality, magnetic flux lines in AC electrical machines are usually distorted with harmonics because of different reasons such as distorted leakage flux, distributed coils of a winding in several slots, cogging fields, mechanical faults, etc. Since these distorted fields contain harmonics, then in this paper, the AC magnetizing loss of superconducting tapes has been electromagnetically modeled and calculated when they are subjected to nonsinusoidally distorted external magnetic fields. The magnetic field dependency of critical current density has been considered in a proposed finite element model. The results have shown that the AC magnetizing loss increases significantly under a distorted applied field compared with a sinusoidal one. In addition, the loss increase depends on the harmonic content which would increases drastically with total harmonic distortion of the applied magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Theoretical Study of Mechanical Stability and Physical Properties of Co{sub 2}V{sub 1−x}Zr{sub x}Ga

The mechanical stability and physical properties of Co{sub 2}V{sub 1−x}Zr{sub x}Ga (x = 0, 0.25, 0.50, 0.75, 1) have been predicted by using ab initio calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized gradient approximation-Perdew-Burke and Ernzerhhof (GGA-PBE) and Hubbard coefficient (GGA+U). The investigated minimum lattice parameter of Co{sub 2}VGa is 5.8030 Å, which is in excellent agreement with available experimental and theoretical data and for Co{sub 2}V{sub 1−x}Zr{sub x}Ga (x = 0.25, 0.50, 0.75, 1) are 5.9026, 5.9625, 6.0060 and 6.0021 Å, respectively, which are predicted for the very first time. The total magnetic moments decrease with increasing concentration of x in Co{sub 2}V{sub 1−x}Zr{sub x}Ga, in agreement with the Slater-Pauling rule. Band structure and density of states calculations show that the minority spin channel exhibits band gaps of 0.43, 0.46, 0.52, 0.54 and 1.01 eV for GGA+U scheme around the Fermi level confirming that all the studied composites are half-metallic in nature. In this study, we also studied the elastic constant and it is established that all the materials are mechanically stable and ductile in nature. The Co{sub 2}VGa is stiffer than other materials and all the studied composites have anisotropic behaviour. Moreover, by using a quasi-harmonic Debye model and calculated elastic constant, the Debye temperature and temperature-dependent constant volume heat capacity have been investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗