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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multiple magnetic orders in LaFeAs 1-x P x O uncover universality of iron-pnictide superconductors

The iron-pnictide superconductors have generated tremendous excitement as the competition between magnetism and superconductivity has allowed unique in-roads towards elucidating a microscopic theory of unconventional high-temperature superconductivity. In addition to the stripe spin density wave ($C^a_{2M}$) phase observed in the parent compounds of all iron-pnictide superconductors, two novel magnetic orders have recently been discovered in different parent structures: an out-of-plane collinear double-Q ($C^c_{4M}$) structure in the hole-doped (Ca, Sr, Ba) 1-x (Na) x Fe 2 As 2 and Ba 1-x K x Fe 2 As 2 families, and a spin vortex crystal “hedgehog” ($C^{ab}_{4M}$) structure in the CaKFe 4 As 4 family. Using neutron diffraction, we demonstrate that LaFeAs 1-x P x O contains all three magnetic orders within a single-phase diagram as a function of substitution, all of which compete strongly with superconductivity. Our experimental observations combined with theoretical modeling demonstrate how the reduction in electronic correlations by chemical substitution results in larger Fermi surfaces and the sequential stabilization of multiple magnetic anisotropies. Our work presents a unified narrative for the competing magnetic and superconducting phases observed in various iron-pnictide systems with different crystal structures and chemistry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Pressure tuning of Kitaev spin liquid candidate Na 3 Co 2 SbO 6

The search for Kitaev’s quantum spin liquid in real materials has recently expanded with the prediction that honeycomb lattices of divalent, high-spin cobalt ions could host the dominant bond-dependent exchange interactions required to stabilize the elusive entangled quantum state. The layered honeycomb Na 3 Co 2 SbO 6 has been singled out as a leading candidate provided that the trigonal crystal field acting on Co 3d orbitals, which enhances non-Kitaev exchange interactions between $J$ eff = $\frac{1}{2}$ spin-orbital pseudospins, is reduced. Here we show that applied pressure leads to anisotropic compression of the layered structure, significantly reducing the trigonal distortion of CoO 6 octahedra. Ferromagnetic correlations between pseudospins are enhanced in the spin-polarized (3 Tesla) phase up to about 60 GPa. Higher pressures drive a high-spin to low-spin transition destroying the $J$ eff = $\frac{1}{2}$ moments required to map the spin Hamiltonian into Kitaev’s model. The spin transition strongly suppresses the low-temperature magnetic susceptibility and appears to stabilize a paramagnetic phase driven by frustration. The possible emergence of frustrated magnetism of localized $S$ = $\frac{1}{2}$ moments opens the door for exploration of novel magnetic quantum states in compressed honeycomb lattices of divalent cobaltates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Chemical bonding in actinyl( V / VI ) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigation

The separation of minor actinides in their dioxocation (i.e., actinyl) form in high-valence oxidation states requires efficient ligands for their complexation. Here, in this work, we evaluate the complexation properties of actinyls including americyl, curyl, berkelyl, and californyl in their pentavalent and hexavalent oxidation states with the dipyriamethyrin ligand (L) using density functional theory calculations. The calculated bond parameters show shorter An&#x2550O yl bonds with covalent character and longer An–N bonds with ionic character. The bonding between the actinyl cation and the ligand anion shows a flow of charges from the ligand to actinyl in all [An V/VI O 2 –L] 1–/0 complexes. However, across the series, backdonation of charges from the metal to the ligand becomes prominent and stabilizes the complexes. The thermodynamic parameters in the gas phase and solution suggest that the complex formation reaction is spontaneous for [Cf V/VI O 2 –L] 1–/0 complexes and spontaneous at elevated temperatures (>298.15 K) for all other complexes. Spin–orbit corrections have a quantitative impact while the overall trend remains the same. Energy decomposition analysis (EDA) reveals that the interaction between actinyl and the ligand is mainly due to electrostatic contributions that decrease from Am to Cf along with an increase in orbital contributions due to the backdonation of charges from the actinyl metal center to the ligand that greatly stabilizes the Cf complex. The repulsive Pauli energy contribution is observed to increase in the case of [An V O 2 –L] 1– complexes from Am to Cf while a decrease is observed among [An VI O 2 –L] 0 complexes, showing minimum repulsion in [Cf VI O 2 –L] 0 complex formation. Overall, the hexavalent actinyl complexes show greater stability (increasing from Am to Cf) than their pentavalent counterparts.

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

Charge transport and antiferromagnetic ordering in nitroxide radical crystals

Nonconjugated radical polymers and small molecules are employed as functional materials in organic electronic devices. Furthermore, the unpaired electrons on these materials have permanent magnetic moments, making these materials promising candidates for organic magnets. Through molecular design, strong antiferromagnetic and ferromagnetic ordering have been achieved in conjugated materials. However, the magnetic properties of nonconjugated radical polymers have only shown weak magnetic interactions among the open-shell sites due to the large mean separation between radicals in typical materials. Here, we have designed, synthesized, and crystalized two open-shell molecules that used molecular engineering to control the assembly of the open-shell sites into a strong antiferromagnetically ordered network. The strong antiferromagnetic interaction is evidenced by a high paramagnetic-to-antiferromagnetic transition temperature of ~40 K. This high transition temperature was a result of a high spin exchange coupling constant J of about –20 cm –1 , which was suggested by both experimental and computed coupling parameters given by the energy difference between high-spin and low-spin broken-symmetry structures. In addition, a single-crystal electrical conductivity of ~10 –3 S m –1 was achieved, which indicated the potential of this material in electronic applications. As a result, this work provides an insight into a design strategy for radical-based electronic and magnetic materials through proper molecular structure modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

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

Synthesis of antiferromagnetic Weyl semimetal Mn 3 Ge on insulating substrates by electron beam assisted molecular beam epitaxy

The antiferromagnetic kagome semimetals Mn 3 X (X = Ge, Sn, Ga) are of great interest due to properties arising from their Berry curvature, such as large anomalous Nernst and anomalous Hall coefficients, and spin to charge conversion efficiencies at ambient temperatures. However, the synthesis of epitaxial thin films of Mn 3 Ge in the desired hexagonal phase has been challenging because they do not wet insulating substrates, necessitating the use of a metallic buffer layer. Furthermore, a ferrimagnetic tetragonal phase also forms readily under typical growth conditions, interfering with hexagonal phase properties. We have synthesized atomically smooth and continuous epitaxial thin films of hexagonal Mn 3 Ge directly on insulating LaAlO 3 (111) substrates using electron beam assisted molecular beam epitaxy, using a three-step process that mitigates the formation of the tetragonal phase. The anomalous Nernst coefficient is found to be more than six times larger in our films than in sputtered thin films of Mn 3 Ge and significantly larger than that of Fe. Our approach can be used to grow thin layers of kagome materials, without interference from a buffer layer in transport properties, and may be applicable to a broader range of materials with large surface energies that do not grow readily on insulating substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A high-frequency, low-power resonant radio-frequency neutron spin flipper for high-resolution spectroscopy

Here, we present a resonant-mode, transverse-field, radio-frequency (rf) neutron spin flipper design that uses high-temperature superconducting films to ensure sharp transitions between uniform magnetic field regions. Resonant mode allows for low-power, high-frequency operation but requires strict homogeneity of the magnetic fields inside the device. This design was found to efficiently flip neutrons at 96.6 ± 0.6% at an effective frequency of 4 MHz in bootstrap configuration with a beam size of 2.4 × 2.5 cm 2 and a wavelength of 0.4 nm. The high frequency and efficiency enable this device to perform high-resolution neutron spectroscopy with comparable performance with currently implemented rf flipper designs. The limitation of the maximum frequency was found due to the field homogeneity of the device. We numerically analyze the maximum possible efficiency of this design using a Bloch solver simulation with magnetic fields generated from finite-element simulations. We also discuss future improvements of the efficiency and frequency to the design based on the experimental and simulation results.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Slow scrambling and hidden integrability in a random rotor model

In this work, we analyze the out-of-time-order correlation functions of a solvable model of a large number $\textit{N}$ of $\textit{M}$-component quantum rotors coupled by Gaussian-distributed random, infinite-range exchange interactions. We focus on the growth of commutators of operators at a temperature $\textit{T}$ above the zero temperature quantum critical point separating the spin-glass and paramagnetic phases. In the large $\textit{N, M}$ limit, the squared commutators of the rotor fields do not display any exponential growth of commutators, in spite of the absence of any sharp quasiparticlelike excitations in the disorder-averaged theory. We show that in this limit, the problem is integrable and points out interesting connections to random-matrix theory. At leading order in 1/$\textit{M}$, there are no modifications to the critical behavior but an irrelevant term in the fixed-point action leads to a small exponential growth of the squared commutator. We also introduce and comment on a generalized model involving $\textit{p}$-pair rotor interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Order-parameter evolution in the Fulde-Ferrell-Larkin-Ovchinnikov phase

Here, we report on the temperature dependence of the spatially modulated spin-polarization amplitude ΔK spin , which is a hallmark of the superconducting Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state. For that, we use 13 C nuclear magnetic resonance (NMR) spectroscopy performed on the organic conductor β" -(ET) 2 SF 5 CH 2 CF 2 SO 3 . From a comparison of our experimental results to a comprehensive modeling of the 13 C NMR spectra, we determine the evolution of ΔK spin upon condensation of the FFLO state. Further, the modeling of the spectra in the superconducting phase allows to quantify the decrease of the average spin susceptibility, stemming from the spin-singlet coupling of the superconducting electron pairs in the FFLO state of β" -(ET) 2 SF 5 CH 2 CF 2 SO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Epitaxial intergrowths and local oxide relaxations in natural bixbyite Fe 2– x Mn x O 3

The scattering pattern of a crystal obeys the symmetry of the crystal structure through the corresponding Laue group. This is usually also true for the diffuse scattering, containing information about disorder, but here a case is reported where the diffuse scattering is of lower symmetry than the parent crystal structure. The mineral bixbyite has been studied by X-ray and neutron scattering techniques since 1928 with some of the most recent studies characterizing the low-temperature transition to a magnetically disordered spin-glass state. However, bixbyite also exhibits structural disorder, and here single-crystal X-ray and neutron scattering is used to characterize the different modes of disorder present. One-dimensional rods of diffuse scattering are observed in the cubic mineral bixbyite, which break the expected symmetry of the scattering pattern. It is shown that this scattering arises from epitaxial intergrowths of the related mineral, braunite. The presence of this disorder mode is found to be directly observable as well-defined residuals in the average structure refined against the Bragg diffraction. An additional three-dimensional diffuse scattering component is observed in neutron scattering data, which is shown to originate from the substitutional disorder on the Fe/Mn sites. This occupational disorder gives rise to local relaxations of the oxide sublattice, and the pattern of oxide displacements can be rationalized based on crystal-field theory. The combined use of neutron and X-ray single-crystal scattering techniques highlights their great complementarity. In particular, the large sample requirements for neutron scattering experiments prove to be an obstacle in solving the intergrowth disorder due to several growth orientations, whereas for X-ray scattering the one-dimensional nature of the intergrowth disorder renders solving this a more tractable task. On the other hand, the oxide relaxations cannot be resolved using X-rays due to the low Mn/Fe contrast. By combining the two approaches both types of disorder have been characterized.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hole-like Fermi surface in the overdoped non-superconducting Bi 1.8 Pb 0.4 Sr 2 CuO 6+δ

In high-temperature cuprate superconductors, the anti-ferromagnetic spin fluctuations are thought to have a very important role in naturally producing an attractive interaction between the electrons in the d-wave channel. The connection between superconductivity and spin fluctuations is expected to be especially consequential at the overdoped end point of the superconducting dome. In some materials, that point seems to coincide with a Lifshitz transition, where the Fermi surface changes from the hole-like centered at $(\pi, \pi)$ to the electron-like, centered at the Γ point causing a loss of large momentum anti-ferromagnetic fluctuations. In this work, we study the doping dependence of the electronic structure of Bi 1.8 Pb 0.4 Sr 2 CuO$_{6+\delta}$ in angle-resolved photoemission and find that the superconductivity vanishes at lower doping than that at which the Lifshitz transition occurs. This requires a more detailed re-examination of a spin fluctuation scenario.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1980

Muon spin rotation research program

Data from cyclotron experiments and room temperature studies of dilute iron alloys and iron crystals under strain were analyzed. The Fe(Mo) data indicate that the effect upon the contact hyperfine field in Fe due to the introduction of Mo is considerably less than that expected from pure dilution, and the muon (+) are attracted to the Mo impurity sites. There is a significant change in the interstitial magnetic field with Nb concentration. The Fe(Ti) data, for which precession could clearly be observed early only at 468K and above, show that the Ti impurities are attractive to muon (+), and the magnitude of B(hf) is reduced far beyond the amount expected from pure dilution. Changes in the intersitital magnetic field with the introduction of Cr, W, Ge, and Si are also discussed. When strained to the elastic limit, the interstitial magnetic field in Fe crystals is reduced by 33 gauss, and the relaxation rate of the precession signal increases by 47%.

Stronach, C. E.↗
NASA NTRS1984

Regional scale simulation of atmospheric structure using VAS data

Investigations with both Subsynoptic Scale Model (SSM) and Limited Area Mesoscale Prediction System (LAMPS) are directed at model static initializations using Visible Infrared Spin Scan Radiometer Atmospheric Sounder (VAS) derived temperatures and moistures and also satellite derived winds. The general approach for each day's case study is similar. A 12-hour control forecast (no satellite data) is made 12Z-OZ, using a radiosonde analysis at 12Z as the initial field. For the satellite data experiments, reanalyses are performed at intermediate times, using VAS soundings or VAS soundings in combination with satellite winds. Forecasts are subsequently made from the reanalysis time(s) to the same validation hour (OZ) as the control forecasts. Comparisons are then made between the control forecast and satellite experiments.

Disk, G.↗
NASA NTRS1984

A statistical evaluation and comparison of VISSR Atmospheric Sounder (VAS) data and corresponding rawinsonde measurements

The mesoscale accuracy of GOES Visible/IR Spin-Scan-Radiometer (VISSR) Atmospheric Sounder (VAS) temperature profiles and mean-precipitable-water measurements obtained over central Texas on March 6, 1982, is evaluated on the basis of comparing them with three-hourly rawinsonde data (up to 100 mbar) of similar spatial resolution for the same area and time. The VAS data comprise three sets: physical retrievals by the method of Smith (1970), modified physical retrievals by the method of Smith (1983), and regression soundings (incorporating some rawinsonde data) by the method of Lee et al. (1983). The data are presented graphically, and all three VAS data sets are found to have similar temperature biases, which vary from hot to cold with altitude and are apparently related to major inversions. Systematic moisture biases are seen in the physical and modified physical data sets, while the regression soundings are relatively unbiased but do not accurately reproduce moisture gradients seen in the rawinsonde data.

Jedlovec, G. J.↗
NASA NTRS1987

Magnetic field penetration depth of La(1.85)Sr(0.15)CuO4 measured by muon spin relaxation

Muon-spin-relaxation measurements have been performed on a high-Tc superconductor La(1.85)Sr(0.15)CuO4. In an external transverse magnetic field of 500 G, a magnetic field penetration depth of 2000 A at T = 10 K has been determined from the muon-spin-relaxation rate which increased with decreasing temperature below Tc. From this depth and the Pauli susceptibility, the superconducting carrier density is estimated at 3 x 10 to the 21st per cu cm. The zero-field relaxation rates above and below Tc were equal, which suggests that the superconducting state in this sample is not associated with detectable static magnetic ordering.

Kossler, W. J.↗
NASA NTRS1992

Gamma ray flares in AGN

The inner regions of accretion disks of supermassive black holes can become unstable when the existing temperatures are sufficiently high. This naturally occurs for two-temperature disks in the case of rapidly spinning (Kerr) black holes. Physical effects in the hot, inner regions are such that non-steady flows can result. Effects which would be relevant in producing variability in intense gamma-ray sources (MeV to GeV range), such as the recent discovery of strong gamma-ray emission in 3C 279, are discussed.

Kafatos, M.↗
NASA NTRS2005

Space Suit Spins

Space is a hostile environment where astronauts combat extreme temperatures, dangerous radiation, and a near-breathless vacuum. Life support in these unforgiving circumstances is crucial and complex, and failure is not an option for the devices meant to keep astronauts safe in an environment that presents constant opposition. A space suit must meet stringent requirements for life support. The suit has to be made of durable material to withstand the impact of space debris and protect against radiation. It must provide essential oxygen, pressure, heating, and cooling while retaining mobility and dexterity. It is not a simple article of clothing but rather a complex modern armor that the space explorers must don if they are to continue exploring the heavens

Source record↗
NASA NTRS2006

Videogrammetric Model Deformation Measurement Technique for Wind Tunnel Applications

Videogrammetric measurement technique developments at NASA Langley were driven largely by the need to quantify model deformation at the National Transonic Facility (NTF). This paper summarizes recent wind tunnel applications and issues at the NTF and other NASA Langley facilities including the Transonic Dynamics Tunnel, 31-Inch Mach 10 Tunnel, 8-Ft high Temperature Tunnel, and the 20-Ft Vertical Spin Tunnel. In addition, several adaptations of wind tunnel techniques to non-wind tunnel applications are summarized. These applications include wing deformation measurements on vehicles in flight, determining aerodynamic loads based on optical elastic deformation measurements, measurements on ultra-lightweight and inflatable space structures, and the use of an object-to-image plane scaling technique to support NASA s Space Exploration program.

Barrows, Danny A.↗