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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Large half-metallic gap in ferromagnetic semi-Heusler alloys CoCrP and CoCrAs

We investigate the electronic structure and magnetism of semi-Heusler alloys CoCrP and CoCrAs using the full-potential linearized augmented plane wave method. The calculations reveal that CoCrP and CoCrAs are half-metallic (HM) ferromagnets with the same magnetic moment of 2.00 {mu}{sub B} per formula unit. Both alloys have large half-metallic gaps (up to 0.50 eV) and wide band gaps (above 1 eV). The half-metallicity of CoCrP and CoCrAs can be retained even when their lattice constants are changed by -4.8% to 6.6% and -7.7% to 4.5%, respectively. The two alloys show great promise in the applications of spin valve and magnetic tunnel junction.

36 MATERIALS SCIENCE↗
DOE OSTI2019

First-Principles Molecular Dynamics of Monomethylhydrazine and Nitrogen Dioxide

The exploration of chemical reactions preceding ignition is essential for the development of ideal hypergolic propellants. Unexpected reaction pathways of a hypergolic mixture composed of monomethylhydrazine and nitrogen dioxide are predicted through a cooperative combination of (i) spin-unrestricted ab initio molecular dynamics (AIMD) and (ii) wave packet dynamics of protons. Ensembles of AIMD trajectories reveal a sequence of reaction steps for proton transfer and rupture of the C–N bond. The details of proton transfer are explored by wave packet dynamics on the basis of ab initio potential energy surfaces from AIMD trajectories. Finally, the possibility of spontaneous ignition of this hypergolic mixture at room temperature is predicted as a quantized feature of proton-transfer dynamics.

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

Design of 3He Solenoid Power Supply at BNL

The design of the 3He solenoid power supply at Brookhaven National Laboratory (BNL) has been completed and construction is underway. The power supply is an upgrade of the existing Electron Beam Ion Source (EBIS) solenoid power supply and thus can be used as an operational spare. It is also capable of driving a solenoid magnet that rotates the 3He spin direction. The design is based on the original EBIS solenoid power supply, incorporating bipolar output and short circuit protection features to address the expanded requirements for spin rotation. The output current is a half sine wave of 13ms duration at the repetition rate of 5Hz, with the amplitude of 1900A. This paper will discuss the design and construction status of the 3He solenoid power supply.

Tan, Yugang↗
DOE OSTI2020

Detecting Phase-Resolved Magnetization Dynamics by Magneto-Optic Effects at 1550 nm Wavelength

We demonstrate the detection of phase-resolved magnetization dynamics with combinatorial magneto-optic Kerr and Faraday effects. The method uses a continuous-wave laser that is amplitude-modulated at the spin dynamic frequencies, and thus allows for coherent tracking of the spin dynamics, akin a “lock-in” type measurement. In particular, our method, using a single 1550-nmwavelength, probes simultaneously the ferromagnetic resonance of Y 3 Fe 5 O 12 (YIG) and Permalloy (Py = Ni 80 Fe 20 ) in a YIG-Pyhetero structure. The fiber-based magneto-optic components also have the advantage of being made into a compact, tabletop or even portable system with yet robust measurement performances. We believe that our method will be found useful in studying hybrid quantum magnonic systems and/or investigating phase-resolved spin dynamics in nanomagnet structures involving both ferromagnetic insulators and metals.

42 ENGINEERING↗
DOE OSTI2021

Topological Doping and Superconductivity in Cuprates: An Experimental Perspective

Hole doping into a correlated antiferromagnet leads to topological stripe correlations, involving charge stripes that separate antiferromagnetic spin stripes of opposite phases. The topological spin stripe order causes the spin degrees of freedom within the charge stripes to feel a geometric frustration with their environment. In the case of cuprates, where the charge stripes have the character of a hole-doped two-leg spin ladder, with corresponding pairing correlations, anti-phase Josephson coupling across the spin stripes can lead to a pair-density-wave order in which the broken translation symmetry of the superconducting wave function is accommodated by pairs with finite momentum. This scenario is now experimentally verified by recently reported measurements on La2−xBaxCuO4 with x=1/8. While pair-density-wave order is not common as a cuprate ground state, it provides a basis for understanding the uniform d-wave order that is more typical in superconducting cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Binary stellar winds

Stellar winds from a binary star will interact with each other along a contact discontinuity. We discuss qualitatively the geometry of the flow and field resulting from this interaction in the simplest case where the stars and winds are identical. We consider the shape of the critical surface (defined as the surface where the flow speed is equal to the sound speed) as a function of stellar separation and the role of shock waves in the flow field. The effect of stellar spin and magnetic sectors on the field configuration is given. The relative roles of mass loss and magnetic torque in the evolution of orbital parameters are discussed.

Siscoe, G. L.↗
NASA NTRS1974

Binary stellar winds

Stellar winds from a binary star pair will interact with each other along a contact discontinuity. We discuss qualitatively the geometry of the flow and field resulting from this interaction in the simplest case where the stars and winds are identical. We consider the shape of the critical surface (defined as the surface where the flow speed is equal to the sound speed) as a function of stellar separation and the role of shock waves in the flow field. The effect of stellar spin and magnetic sectors on the field configuration is given. The relative roles of mass loss and magnetic torque in the evolution of orbital parameters is discussed.

Siscoe, G. L.↗
NASA NTRS1977

Noncausal effects in relativistic wave equations

Manifestly covariant wave equations describing particles with a unique mass and spin can, for certain types of external-field interactions, possess noncausal solutions. The paper reports a procedure for applying Pierce decomposition of all six couplings expressed in the Duffin-Kemmer-Petiau spin-0 formula. This treatment converts the equation to a form in which the causal properties are apparent. The conditions under which the causal properties of higher-spin equations can be made manifest are discussed.

Guertin, R. F.↗
NASA NTRS2011

Embedded Acoustic Sensor Array for Engine Fan Noise Source Diagnostic Test: Feasibility of Noise Telemetry via Wireless Smart Sensors

Aircraft engines have evolved into a highly complex system to meet ever-increasing demands. The evolution of engine technologies has primarily been driven by fuel efficiency, reliability, as well as engine noise concerns. One of the sources of engine noise is pressure fluctuations that are induced on the stator vanes. These local pressure fluctuations, once produced, propagate and coalesce with the pressure waves originating elsewhere on the stator to form a spinning pressure pattern. Depending on the duct geometry, air flow, and frequency of fluctuations, these spinning pressure patterns are self-sustaining and result in noise which eventually radiate to the far-field from engine. To investigate the nature of vane pressure fluctuations and the resulting engine noise, unsteady pressure signatures from an array of embedded acoustic sensors are recorded as a part of vane noise source diagnostics. Output time signatures from these sensors are routed to a control and data processing station adding complexity to the system and cable loss to the measured signal. "Smart" wireless sensors have data processing capability at the sensor locations which further increases the potential of wireless sensors. Smart sensors can process measured data locally and transmit only the important information through wireless communication. The aim of this wireless noise telemetry task was to demonstrate a single acoustic sensor wireless link for unsteady pressure measurement, and thus, establish the feasibility of distributed smart sensors scheme for aircraft engine vane surface unsteady pressure data transmission and characterization.

Zaman, Afroz↗
DOE OSTI2019

Experimental study of Cl 35 excited states via S 32 ( α , p )

The presolar grains originating in oxygen-neon novae may be identified more easily than those of other stellar sources if their sulfur isotopic ratios ($^{33}\mathrm{S}/^{32}\mathrm{S}$ and $^{34}\mathrm{S}/^{32}\mathrm{S}$) are compared with the theoretical ones. The accuracy of such a comparison depends on reliable $^{33}\mathrm{S}(p,{\gamma})^{34}\mathrm{Cl}$ and $^{34}\mathrm{S}(p,{\gamma})^{35}\mathrm{Cl}$ reaction rates at the nova temperature regime. The latter rate has recently been computed based on experimental input, and many new excited states in $^{35}\mathrm{Cl}$ were discovered above the proton threshold. As a result, the experimental $^{34}\mathrm{S}(p,{\gamma})^{35}\mathrm{Cl}$ rate was found to be less uncertain and 2–5 times smaller than the theoretical one. Consequently, the simulated $^{34}\mathrm{S}/^{32}\mathrm{S}$ isotopic ratio for nova presolar grains was predicted to be smaller than that of type II supernova grains by a factor of 1.5 to 3.7. The present study was performed to confirm the existence of these new resonances, and to improve the remaining uncertainties in the S 34 ( p , γ ) Cl 35 reaction rate. Energies and spin-parities of the Cl 35 excited levels were investigated via high-resolution charged-particle spectroscopy with an Enge split-pole spectrograph using the S 32 ( α , p ) Cl 35 reaction. Differential cross sections of the outgoing protons were measured at E α = 21 MeV. Distorted-wave Born approximation calculations were carried out to constrain the spin-parity assignments of observed levels, with special attention to those significant in determination of the S 34 ( p , γ ) Cl 35 reaction rate over the nova temperature regime. The existence of these newly discovered states are largely confirmed, although a few states were not observed in this study. The spins and parities of a few Cl 35 states were assigned tentatively for the first time. The present S 34 ( p , γ ) Cl 35 experimental thermonuclear reaction rate at 0.1–0.4 GK is consistent within 1 σ with the previous evaluation. However, our rate uncertainty is larger than before due to a more realistic treatment of the uncertainties in the rate input. In comparison with the previous rate evaluation, where the high and low rates differed by less than a factor of 2 over the nova temperature regime, the ratio of the present limit rates is at most a factor of 3.5 at 0.12 GK. At temperatures above 0.2 GK, we recommend the future work to focus on determination of the unknown properties of four excited states of Cl 35 : 6643, 6761, 6780, and 6800 keV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Neutron Spin Rotation at Laue Diffraction in a Weakly Deformed Transparent Crystal with No Center of Symmetry

The effect of neutron spin rotation at Laue diffraction in a weakly deformed neutron-transparent noncentrosymmetric crystal has been described theoretically and studied experimentally. The effect is due to the bending of a Kato trajectory of the neutron in the deformed crystal. At a certain type of deformation, one of two neutron waves excited at Laue diffraction, which propagate in opposite crystal fields in the crystal with no center of symmetry, leaves the crystal. As a result, the spin of the remaining neutron wave is rotated by a certain angle with respect to initial direction due to the interaction of the magnetic moment of a moving neutron with the crystalline electric field. This effect is absent in an undeformed perfect crystal, where only the depolarization of a beam occurs because both waves in opposite electric fields have the same amplitude. A method has been developed for controlled deforming the perfect single crystal by creating a temperature gradient in it. Thereby, a new possibility of measuring electric fields acting on a neutron in noncentrosymmetric crystals, as well as a method of controlling these fields in experiments on studying the fundamental properties of the neutron, has been implemented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

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

Holon Wigner Crystal in a Lightly Doped Kagome Quantum Spin Liquid

We address the problem of a lightly doped spin liquid through a large-scale density-matrix renormalization group study of the t–J model on a kagome lattice with a small but nonzero concentration δ of doped holes. It is now widely accepted that the undoped (δ = 0) spin-1/2 Heisenberg antiferromagnet has a spin-liquid ground state. Theoretical arguments have been presented that light doping of such a spin liquid could give rise to a high temperature superconductor or an exotic topological Fermi liquid metal. Instead, we infer that the doped holes form an insulating charge-density wave state with one doped hole per unit cell, i.e., a Wigner crystal. Spin correlations remain short ranged, as in the spin-liquid parent state, from which we infer that the state is a crystal of spinless holons, rather than of holes. In conclusion, our results may be relevant to kagome lattice herbertsmithite upon doping.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2005

Effect of electron-nuclear spin interactions for electron-spin qubits localized in InGaAs self-assembled quantum dots

The effect of electron-nuclear spin interactions on qubit operations is investigated for a qubit represented by the spin of an electron localized in an InGaAs self-assembled quantum dot. The localized electron wave function is evaluated within the atomistic tight-binding model. The electron Zeeman splitting induced by the electron-nuclear spin interaction is estimated in the presence of an inhomogeneous environment characterized by a random nuclear spin configuration, by the dot-size distribution, alloy disorder, and interface disorder. Due to these inhomogeneities, the electron Zeeman splitting varies from one qubit to another by the order of 10(-6), 10(-6), 10(-7), and 10(-9) eV, respectively. Such fluctuations cause errors in exchange operations due to the inequality of the Zeeman splitting between two qubits. However, the error can be made lower than the quantum error threshold if an exchange energy larger than 10(-4) eV is used for the operation. This result shows that the electron-nuclear spin interaction does not hinder quantum-dot based quantum computer architectures from being scalable even in the presence of inhomogeneous environments.

Whaley, K. Birgitta↗
DOE OSTI2016

A corpuscular picture of electrons in chemical bond

We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with “floating and breathing” degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Twistronics of Janus transition metal dichalcogenide bilayers

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moiré pattern introduced by the relative twist between layers creates effective potentials of long wavelength, leading to electron localization. However, in contrast to the abundance of 2D materials, few twisted heterostructures have been studied until now. Here, in this study, we develop a first-principles continuum theory to study the electronic bands introduced by moire patterns of twisted Janus transition metal dichalcogenide (TMD) homo- and heterobilayers. The model includes lattice relaxation, stacking-dependent effective mass, and Rashba spin-orbit coupling. We then perform a high-throughput generation and characterization of DFT-extracted continuum models for more than a hundred possible combinations of materials and stackings. Our model predicts that the moiré physics and emergent symmetries depend on chemical composition, vertical layer orientation, and twist angle, so that the miniband wave functions can form triangular, honeycomb, and kagome networks. Rashba spin-orbit effects, peculiar of these systems, can dominate the moiré bandwidth at small angles. Our work enables detailed investigation of Janus twisted heterostructures, allowing the discovery and control of novel electronic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb 1-x (0 < x < 1) binaries, which are of great interest due to their numerous inherent rich properties, such as thermoelectricity, thermomagnetic cooling, strong spin-orbit coupling (SOC) effects, and topological features in the electronic band structure. We analyze the bulk modulus (B), Young's modulus (E), shear modulus (G), B/G ratio, and Poisson's ratio ($\nu$) as a function of the Bi concentration in BixSb 1-x . The effect of SOC on the above-mentioned properties is further investigated. In general, we observe that the SOC effects cause elastic softening in most of the studied structures. Three monoclinic structures of Bi-Sb binaries are found to exhibit significantly large auxetic behavior due to the hingelike geometric structure of bonds. The Debye temperature and the magnitude of the elastic wave velocities monotonically increase with increasing Sb concentration. However, anomalies were observed at very low Sb concentration. We also discuss the specific-heat capacity versus temperature data for all studied binaries. Our theoretical results are in excellent agreement with the existing experimental and theoretical data. The comprehensive understanding of the material properties such as hardness, mechanical strength, melting temperature, propagation of the elastic waves, auxeticity, and heat capacity is vital for practical applications of the studied binaries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Hexagonal boron nitride nanosheets (h-BNNS), the isoelectronic analog to graphene, have received interest over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity, and low cost. The functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical, and electronic properties. However, an understanding of the molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy, and plane-wave density-functional theory (DFT) calculations are used to determine the molecular edge termination in exfoliated h-BNNS. 1 H → 11 B cross-polarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinated boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced 1 H → 15 N CPMAS spectrum of h-BNNS displayed four distinct 15 N resonances while a 2D 1 H{ 14 N} dipolar-HMQC spectrum acquired with fast MAS revealed three distinct 14 N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding 11 B, 14 N and 15 N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will prove useful for many material science applications. The techniques outlined here should also be applicable to understand the molecular edge terminations in other 2D materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗