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At least 271 records · Page 15

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DOE OSTI2020

Backpropagated frame transformation theory: A reformulation

In this work, the energy-dependent frame transformation theory of Gao and Greene [H. Gao and C. H. Greene, Phys. Rev. A 42, 6946 (1990)] is extended to yield a quantitatively accurate description of the dissociative recombination process. Evidence is presented to show that direct application of the original theory leads to inaccurate cross sections. A major revision, based on an interaction-free backpropagation of the Born-Oppenheimer solutions, markedly improves the frame transformation theory, reducing its average error by orders of magnitude. The original theory and its extension are tested on the previously explored two-dimensional (2D) model that is tailored to describe the singlet ungerade states of molecular hydrogen. The 2D model can be solved exactly (within the numerical accuracy) without implementing the Born-Oppenheimer approximation. These exact results then serve as a benchmark for the frame transformation theory developed in this paper.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1992

Conservative-coordinate transformations for atmospheric measurements

This lecture describes a technique by which atmospheric measurements of trace species with medium to long lifetimes can be 'coincidentally' compared and validated even though measurements are taken at different locations and different times In other words, the method, under suitable counditions, can remove a large amount of the natural meteorological variability. The technique involves the use of quasi-Lagrangian or conservative coordinates - air parcel tags which are invariant or nearly invariant under the motion of the parcel. The technique is called 'reconstruction', since measurements taken at one location can be reconstructed at different locations. In order to do this, the data are transformed into the conservative coordinates and accumulated. Within the conservative reference frame, much of the meteorological variability is removed. Once enough data are obtained within the system, the observations can be tranformed back into physical space at any location and compared with other measurements. The method by which the trace species data are obtained makes no difference; satellite, balloon, rocket, aircraft and ground-based data all become equivalent and can be intercompared. The conservative-coordinate system not only allows for intercomparison of data, but shows how data can be taken in such a way as to maximize the physical scope of the information. In other words, the method automatically suggests when conditions might be suitable to obtain information with different environmental situations. It also allows for the forecast of constituent fields using only the meteorological forecasts and limited observational data.

Schoeberl, M. R.↗

NASA NTRS1972

Compressible boundary layer with normal pressure gradients: Quasi-similarity equations - Their properties at the wall and at sharp and blunt leading edges.

The failure of most viscous-inviscid interaction methods at strong interactions is attributed to the presence of a normal pressure gradient. A new theory is proposed for supersonic laminar boundary layers that can generate normal pressure gradients. The Navier-Stokes equations are reexamined by an order of magnitude analysis and all first and second order terms are retained. The approximation is found to be dependent not only on the boundary layer thickness but also on the ratio of the dimensionless viscosity and density. The equations are transformed into two quasi-similar, nonlinear, third order, ordinary integro-differential equations for the velocity and pressure as functions of a single transverse variable. The properties of the equations at the boundaries are discussed.

Seginer, A.↗

DOE OSTI2020

On the proper derivation of the Floquet-based quantum classical Liouville equation and surface hopping describing a molecule or material subject to an external field

We investigate different approaches to derive the proper Floquet-based quantum–classical Liouville equation (F-QCLE) for laser-driven electron-nuclear dynamics. The first approach projects the operator form of the standard QCLE onto the diabatic Floquet basis and then transforms to the adiabatic representation. The second approach directly projects the QCLE onto the Floquet adiabatic basis. Both approaches yield a form that is similar to the usual QCLE with two modifications: (1) The electronic degrees of freedom are expanded to infinite dimension and (2) the nuclear motion follows Floquet quasi-energy surfaces. However, the second approach includes an additional cross derivative force due to the dual dependence on time and nuclear motion of the Floquet adiabatic states. Our analysis and numerical tests indicate that this cross derivative force is a fictitious artifact, suggesting that one cannot safely exchange the order of Floquet state projection with adiabatic transformation. Our results are in accord with similar findings by Izmaylov et al., [J. Chem. Phys. 140, 084104 (2014)] who found that transforming to the adiabatic representation must always be the last operation applied, although now we have extended this result to a time-dependent Hamiltonian. Finally, this paper and the proper derivation of the F-QCLE should lay the basis for further improvements of Floquet surface hopping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

Transformation of the diamond /110/ surface

The diamond surface undergoes a transformation in its electronic structure by a vacuum anneal at approximately 900 C. This transformation is characterized by the appearance of a feature in the band gap region of the energy loss spectrum. The kinetics of the transformation on the (110) surface is studied by observing the growth of this feature with time and temperature. The transformation is found to be consistent with first-order kinetics with an activation energy of 4.8 eV. It is also found that the band gap feature could be removed by exposure of the transformed surface to excited hydrogen. The results are consistent with the polished diamond (110) surface being covered with hydrogen which removes the band gap states and can be thermally desorbed at approximately 900 C.

Pepper, S. V.↗

NASA NTRS1990

Light weight, high power, high voltage dc/dc converter technologies

Power-conditioning weight reductions by orders of magnitude will be required to enable the megawatt-power-level space systems envisioned by the Strategic Defense Initiative, the Air Force, and NASA. An interagency program has been initiated to develop an 0.1-kg/kW dc/dc converter technology base for these future space applications. Three contractors are in the first phase of a competitive program to develop a megawatt dc/dc converter. Researchers at NASA Lewis Research Center are investigating innovative converter topology control. Three different converter subsystems based on square wave, resonant, and super-resonant topologies are being designed. The components required for the converter designs cover a wide array of technologies. Two different switches, one semiconductor and the other gas, are under development. Issues related to thermal management and material reliability for inductors, transformers, and capacitors are being investigated in order to maximize power density. A brief description of each of the concepts proposed to meet the goals of this program is presented.

Kraus, Robert↗

DOE OSTI2024

Detailed Characterization of Vitrinite-Rich Subbituminous and Bituminous Coals for Utilization in Carbon Fiber Precursor Production

Chemical structures of candidate coals (one subbituminous coal from the Powder River Basin and three bituminous Eastern US coals) were examined for potential low-cost carbon fiber precursor production. Here, the structural evaluation examined the carbon skeleton ( 13 C nuclear magnetic resonance (NMR) and high-resolution transmission electron microscopy (HRTEM)), the heteroatom functionality (X-ray photoelectron spectroscopy (XPS) Fourier transform infrared spectroscopy (FTIR) and NMR), the structural ordering and distribution of PAH sizes (HRTEM), and an estimation of the molecular weight distribution (laser desorption ionization mass spectrometry, LDIMS). The molecular compositional distributions were also evaluated for a mixed solvent extract (atmospheric pressure photoionization, 21 T Fourier transform ion cyclotron resonance mass spectrometry, FT-ICR MS). Significant structural differences existed between the subbituminous and bituminous coals, as expected with coalification (with the bituminous coals having a higher carbon content, lower oxygen content, higher aromaticity values, larger cluster sizes, and so forth). While the bituminous coals were similar in structure (close in rank with Blue Gem being hvAb and the rest being hvBb), structural differences were still evident. Specifically, structural similarities were evident for the average properties of Herrin and Springfield coals: same rank, similar moisture, and volatile matter yields, along with similar aromaticity and carbon and hydrogen content. However, significant structural differences were observed at the molecular level by 21 T FT-ICR MS, which showed that the Springfield coal was structurally more complex. Specifically, 21740, 16931, 30190, and 12982 unique elemental compositions were identified for the Monarch, Herrin, Springfield, and Blue Gem coals, further illustrating the complexity of the coal.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRS2003

Hiproofs

We introduce a hierarchical notion of formal proof, useful in the implementation of theorem provers, which we call highproofs. Two alternative definitions are given, motivated by existing notations used in theorem proving research. We define transformations between these two forms of hiproof, develop notions of underlying proof, and give a suitable definition of refinement in order to model incremental proof development. We show that our transformations preserve both underlying proofs and refinement. The relationship of our theory to existing theorem proving systems is discussed, as is its future extension.

Denney, Ewen↗

DOE OSTI2024

Mechanisms of Hysteresis and Reversibility across the Voltage-Driven Perovskite–Brownmillerite Transformation in Electrolyte-Gated Ultrathin La 0.5 Sr 0.5 CoO 3−δ

Perovskite cobaltites have emerged as archetypes for electrochemical control of materials properties in electrolyte-gate devices. Voltage-driven redox cycling can be performed between fully oxygenated perovskite and oxygen-vacancy-ordered brownmillerite phases, enabling exceptional modulation of the crystal structure, electronic transport, thermal transport, magnetism, and optical properties. The vast majority of studies, however, have focused heavily on the perovskite and brownmillerite end points. In contrast, here we focus on hysteresis and reversibility across the entire perovskite ↔ brownmillerite topotactic transformation, combining gate-voltage hysteresis loops, minor hysteresis loops, quantitative operando synchrotron X-ray diffraction, and temperature-dependent (magneto)transport, on ion-gel-gated ultrathin (10-unit-cell) epitaxial La 0.5 Sr 0.5 CoO 3-δ films. Further, gate-voltage hysteresis loops combined with operando diffraction reveal a wealth of new mechanistic findings, including asymmetric redox kinetics due to differing oxygen diffusivities in the two phases, nonmonotonic transformation rates due to the first-order nature of the transformation, and limits on reversibility due to first-cycle structural degradation. Minor loops additionally enable the first rational design of an optimal gate-voltage cycle. Combining this knowledge, we demonstrate state-of-the-art nonvolatile cycling of electronic and magnetic properties, encompassing >10 5 transport ON/OFF ratios at room temperature, and reversible metal-insulator-metal and ferromagnet-nonferromagnet-ferromagnet cycling, all at 10-unit-cell thickness with high room-temperature stability. This paves the way for future work to establish the ultimate cycling frequency and endurance of such devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

$|\Delta \mathcal{B}| =2$: A State of the Field, and Looking Forward--A brief status report of theoretical and experimental physics opportunities

The origin of the matter-antimatter asymmetry apparently obligates the laws of physics to include some mechanism of baryon number ($\mathcal{B}$) violation. Searches for interactions violating $\mathcal{B}$ and baryon-minus-lepton number $\mathcal{(B-L)}$ represent a rich and underutilized opportunity. These are complementary to the existing, broad program of searches for $\mathcal{L}$-violating modes such as neutrinoless double $\beta$-decay which could provide deeper understandings of the plausibility of leptogenesis, or $\mathcal{B}$-violating, $\mathcal{(B-L)}$-conserving processes such as proton decay. In particular, a low-scale, post-sphaleron violation mechanism of $\mathcal{(B-L)}$ could provide a \textit{testable} form of baryogenesis. Though theoretically compelling, searches for such $\mathcal{(B-L)}$-violating processes like $\Delta\mathcal{B}=2$ dinucleon decay and $n\rightarrow\bar{n}$ remain relatively underexplored experimentally compared to other rare processes. By taking advantage of upcoming facilities such as the Deep Underground Neutrino Experiment and the European Spallation Source, this gap can be addressed with new intranuclear and free searches for neutron transformations with very high sensitivity, perhaps greater than three orders of magnitude higher than previous experimental searches. This proceedings reports on recent theoretical and experimental advances and sensitivities of next-generation searches for neutron transformations were detailed as part of the Amherst Center for Fundamental Interactions Workshop, "Theoretical Innovations for Future Experiments Regarding Baryon Number Violation," directly coordinated with the Rare Processes and Precision Measurements Frontier.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Magnetic ordering through itinerant ferromagnetism in a metal-organic framework

In this report, the materials that combine magnetic order with other desirable physical attributes could find transformative applications in spintronics, quantum sensing, low-density magnets and gas separations. Among potential multifunctional magnetic materials, metal-organic frameworks, in particular, bear structures that offer intrinsic porosity, vast chemical and structural programmability, and the tunability of electronic properties. Nevertheless, magnetic order within metal-organic frameworks has generally been limited to low temperatures, owing largely to challenges in creating a strong magnetic exchange. Here we employ the phenomenon of itinerant ferromagnetism to realize magnetic ordering at T C = 225 K in a mixed-valence chromium(II/III) triazolate compound, which represents the highest ferromagnetic ordering temperature yet observed in a metal-organic framework. The itinerant ferromagnetism proceeds through a double-exchange mechanism, which results in a barrierless charge transport below the Curie temperature and a large negative magnetoresistance of 23% at 5 K. These observations suggest applications for double-exchange-based coordination solids in the emergent fields of magnetoelectrics and spintronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Novel Hydrogen Clathrate Hydrate

We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal x-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches that of ice II, while hydrogen molecules are in the ring cavities, which results in the trigonal R3c or R¯3c space group (proton ordered or disordered, respectively) and the composition of ( H 2 O) 6 H 2 . Raman spectroscopy and theoretical calculations reveal a hydrogen disordered nature of the new phase $C$$^{'}_{1}$, distinct from the well-known ordered C 1 clathrate, to which this new structure transforms upon compression and/or cooling. Furthermore, this new clathrate phase can be viewed as a realization of a disordered ice II, unobserved before, in contrast to all other ordered ice structures.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Structural deformation of the Leoville chondrite

A petrofabric study of the Leoville chondrite was performed in order to gain an understanding of its deformation process. Strain values were determined from the chondrules' axial ratios or by the all-object-separation method, and the compaction required to deform Leoville chondrules was calculated from the decrease of radius in the circle-to-ellipse transformation. Structural and strain studies indicate the following order of events experienced by Leoville: (1) formation as an accretionary breccia, (2) compaction and development of foliation, (3) fracturing, possibly due to impact on earth, and (4) terrestrial weathering. Similarities between the axial ratios of chondrules (1.9-2.0) and of the whole meteorite (2.0) indicate either that Leoville deformed homogeneously or that it deformed as a framework of touching chondrules. This amount of strain corresponds to approximately 33 percent uniaxial shortening, assuming constant volume, and is likely to have been caused by compaction due to overburden from progressive accretion on the chondrite body. Diffusional flow is believed to be the mechanism by which olivines in these chondrules deformed.

Cain, P. M.↗

DOE OSTI2026

Metastable formation and disordering kinetics of body-centered orthorhombic CrNi 2 laths in a Cr-Ni binary alloy

Chromium (Cr) alloys combine low density with high-temperature strength but suffer from brittleness and rapid softening. Body-centered orthorhombic (BCO) CrNi 2 laths have been shown to improve Cr-alloy high-temperature strength retention, yet their thermal stability and transformation behavior remain unclear. CrNi 2 conventionally forms through long-range ordering from a face-centered cubic (FCC) phase. Using multiscale microscopy and neutron diffraction, we show that CrNi 2 instead nucleates from a body-centered cubic (BCC) matrix, in a binary Cr 85 Ni 15 alloy. Despite aging above the equilibrium ordering temperature, CrNi 2 persists for ∼220 h at 760 °C before fully disordering, indicating sluggish transformation kinetics. The formation and decomposition follow differing transformation pathways (BCC → CrNi 2 → FCC), revealing kinetic asymmetry not captured by equilibrium Cr-Ni phase diagrams. In conclusion, these findings redefine the transformation behavior of CrNi 2 , establish its metastable kinetic window, and suggest alloying strategies to stabilize CrNi 2 for precipitation strengthening of high-temperature Cr-alloys.

CrNi2 transformation kinetics↗

DOE OSTI2020

Energy-efficient generation of skyrmion phases in Co/Ni/Pt-based multilayers using Joule heating

We have studied the effects of electrical current pulses on skyrmion formation in a series of Co/Ni/Pt-based multilayers. Transmission x-ray microscopy reveals that by applying electrical current pulses of duration and current density on the order of 50 μs and 1.7 × 10 10 A/m 2 , respectively, in an applied magnetic field of 50 mT, stripe-to-skyrmion transformations are attained. The skyrmions formed by such pulses remain stable across a wide range of magnetic fields, including zero field. We attribute the transformation primarily to current-induced Joule heating on the order of ~128 K. Reducing the magnetic moment and perpendicular anisotropy using thin rare-earth spacers reduces the pulse duration, current density, and magnetic field necessary to 25 µs, 2.4 × 10 9 A/m 2 , and 27 mT, respectively. Finally, these findings show that energetic inputs allow for the formation of skyrmion phases in a broad class of materials, and that material properties can be tuned to yield more energy-efficient access to skyrmion phases.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Design of reduced-order state estimators for linear time-varying multivariable systems

The design of reduced-order state estimators for linear time-varying multivariable systems is considered. Employing the concepts of matrix operators and the method of canonical transformations, this paper shows that there exists a reduced-order state estimator for linear time-varying systems that are 'lexicography-fixedly observable'. In addition, the eigenvalues of the estimator can be arbitrarily assigned. A simple algorithm is proposed for the design of the state estimator.

Nguyen, Charles C.↗

NASA NTRS2001

Ultrasonic Resonance Spectroscopy of Composite Rings for Flywheel Rotors

Flywheel energy storage devices comprising multilayered composite rotor systems are being studied extensively for utilization in the International Space Station. These composite material systems were investigated with a recently developed ultrasonic resonance spectroscopy technique. The system employs a swept frequency approach and performs a fast Fourier transform on the frequency spectrum of the response signal. In addition. the system allows for equalization of the frequency spectrum, providing all frequencies with equal amounts of energy to excite higher order resonant harmonics. Interpretation of the second fast Fourier transform, along with equalization of the frequency spectrum, offers greater assurance in acquiring and analyzing the fundamental frequency, or spectrum resonance spacing. The range of frequencies swept in a pitch-catch mode was varied up to 8 MHz, depending on the material and geometry of the component. Single and multilayered material samples, with and without known defects, were evaluated to determine how the constituents of a composite material system affect the resonant frequency. Amplitude and frequency changes in the spectrum and spectrum resonance spacing domains were examined from ultrasonic responses of a flat composite coupon, thin composite rings, and thick composite rings. Also, the ultrasonic spectroscopy responses from areas with an intentional delamination and a foreign material insert, similar to defects that may occur during manufacturing malfunctions, were compared with those from defect-free areas in thin composite rings. A thick composite ring with varying thickness was tested to investigate the full-thickness resonant frequency and any possible bulk interfacial bond issues. Finally, the effect on the frequency response of naturally occurring single and clustered voids in a composite ring was established.

Harmon, Laura M.↗