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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 OSTI2013

THE FERMI BUBBLES AS A SCALED-UP VERSION OF SUPERNOVA REMNANTS

In this study, we treat Fermi bubbles as a scaled-up version of supernova remnants (SNRs). The bubbles are created through activities of the super-massive black hole (SMBH) or starbursts at the Galactic center (GC). Cosmic-rays (CRs) are accelerated at the forward shocks of the bubbles like SNRs, which means that we cannot decide whether the bubbles were created by the SMBH or starbursts from the radiation from the CRs. We follow the evolution of CR distribution by solving a diffusion-advection equation, considering the reduction of the diffusion coefficient by CR streaming. In this model, gamma rays are created through hadronic interaction between CR protons and the gas in the Galactic halo. In the GeV band, we can well reproduce the observed flat distribution of gamma-ray surface brightness because some amount of gas is left behind the shock. The edge of the bubbles is fairly sharp owing to the high gas density behind the shock and the reduction of the diffusion coefficient there. The latter also contributes the hard gamma-ray spectrum of the bubbles. We find that the CR acceleration at the shock began when the bubbles were small, and the time scale of the energy injection at the GC was much smaller than the age of the bubbles. We predict that if CRs are accelerated to the TeV regime, the apparent bubble size should be larger in the TeV band, which could be used to discriminate our hadronic model from other leptonic models. We also present neutrino fluxes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Understanding the anharmonic vibrational structure of the carbon dioxide dimer

Understanding the vibrational structure of the CO 2 system is important to confirm the potential energy surface and interactions in such van der Waals complexes. In this work, we use our previously developed mbCO2 potential function to explore the vibrational structure of the CO 2 monomer and dimer. The potential function has been trained to reproduce the potential energies at the CCSD(T)-F12b/aug-cc-pVTZ level of electronic structure theory. The harmonic approximation, as well as anharmonic corrections using vibrational structure theories such as vibrational self-consistent field, vibrational second-order Moller-Plesset perturbation, and vibrational configuration interaction (VCI), is applied to address the vibrational motions. We compare the vibrational results using the mbCO2 potential function with traditional electronic structure theory results and to experimental frequencies. The anharmonic results for the monomer most closely match the experimental data to within 3 cm -1 , including the Fermi dyad frequencies. The intermolecular and intramolecular dimer frequencies were treated separately and show good agreement with the most recent theoretical and experimental results from the literature. The VCI treatment of the dimer vibrational motions accounts for vibrational mixing and delocalization, such that we observe the dimer Fermi resonance phenomena, both in the intramolecular and intermolecular regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Magnetotransport in MgO-based magnetic tunnel junctions grown by molecular beam epitaxy (invited)

The strong impact of molecular beam epitaxy growth and Synchrotron Radiation characterization tools in the understanding of fundamental issues in nanomagnetism and spintronics is illustrated through the example of fully epitaxial MgO-based Magnetic Tunnel Junctions (MTJs). If ab initio calculations predict very high tunnel magnetoresistance (TMR) in such devices, some discrepancy between theory and experiments still exists. The influence of imperfections in real systems has thus to be considered like surface contaminations, structural defects, unexpected electronic states, etc. The influence of possible oxygen contamination at the Fe/MgO(001) interface is thus studied, and is shown to be not so detrimental to TMR as predicted by ab initio calculations. On the contrary, the decrease of dislocations density in the MgO barrier of MTJs using Fe{sub 1−x}V{sub x} electrodes is shown to significantly increase TMR. Finally, unexpected transport properties in Fe{sub 1−X}Co{sub x}/MgO/Fe{sub 1−X}Co{sub x} (001) are presented. With the help of spin and symmetry resolved photoemission and ab initio calculation, the TMR decrease for Co content higher than 25% is shown to come from the existence of an interface state and the shift of the empty Δ1 minority spin state towards the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Strong-Field Bloch Electron Interferometry for Band-Structure Retrieval

When Bloch electrons in a solid are exposed to a strong optical field, they are coherently driven in their respective bands where they acquire a quantum phase as the imprint of the band shape. If an electron approaches an avoided crossing formed by two bands, it may be split by undergoing a Landau-Zener transition. We here employ subsequent Landau-Zener transitions to realize strong-field Bloch electron interferometry (SFBEI), allowing us to reveal band structure information. In particular, we measure the Fermi velocity (band slope) of graphene in the vicinity of the K points as 1.07±0.04 nm fs –1 . As a result, we expect SFBEI for band structure retrieval to apply to a wide range of material systems and experimental conditions, making it suitable for studying transient changes in band structure with femtosecond temporal resolution at ambient conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Topological nodal-line fermions in spin-orbit metal PbTaSe2

Here we discuss how topological semimetals can support one-dimensional Fermi lines or zero-dimensional Weyl points in momentum space, where the valence and conduction bands touch. While the degeneracy points in Weyl semimetals are robust against any perturbation that preserves translational symmetry, nodal lines require protection by additional crystalline symmetries such as mirror reflection. Here we report, based on a systematic theoretical study and a detailed experimental characterization, the existence of topological nodal-line states in the non-centrosymmetric compound PbTaSe 2 with strong spin-orbit coupling. Remarkably, the spin-orbit nodal lines in PbTaSe 2 are not only protected by the reflection symmetry but also characterized by an integer topological invariant. Our detailed angle-resolved photoemission measurements, first-principles simulations and theoretical topological analysis illustrate the physical mechanism underlying the formation of the topological nodal-line states and associated surface states for the first time, thus paving the way towards exploring the exotic properties of the topological nodal-line fermions in condensed matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2013

PHASE-AVERAGED SPECTRA AND LUMINOSITIES OF GAMMA-RAY EMISSIONS FROM YOUNG ISOLATED PULSARS

We study the phase-averaged spectra and luminosities of {gamma}-ray emissions from young, isolated pulsars within a revised outer gap model. In the revised version of the outer gap, there are two possible cases for the outer gaps: the fractional size of the outer gap is estimated through the photon-photon pair process in the first case (Case I), and is limited by the critical field lines in the second case (Case II). The fractional size is described by Case I if the fractional size at the null charge surface in Case I is smaller than that in Case II, and vice versa. Such an outer gap can extend from the inner boundary, whose radial distance to the neutron star is less than that of the null charge surface to the light cylinder for a {gamma}-ray pulsar with a given magnetic inclination. When the shape of the outer gap is determined, assuming that high-energy emission at an averaged radius of the field line in the center of the outer gap, with a Gaussian distribution of the parallel electric field along the gap height, represents typical emission, the phase-averaged {gamma}-ray spectrum for a given pulsar can be estimated in the revised model with three model parameters. We apply the model to explain the phase-averaged spectra of the Vela (Case I) and Geminga (Case II) pulsars. We also use the model to fit the phase-averaged spectra of 54 young, isolated {gamma}-ray pulsars, and then calculate the {gamma}-ray luminosities and compare them with the observed data from Fermi-LAT.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Single-particle spectroscopic factors for spherical nuclei

Within the self-consistent theory of finite Fermi systems, the total single-particle spectroscopic factors for seven doubly magic nuclei of {sup 40}Ca, {sup 48}Ca, {sup 56}Ni, {sup 78}Ni, {sup 100}Sn, {sup 132}Sn, and {sup 208}Pb and for the {sup 188–212}Pb chain of semimagic even lead isotopes are calculated by the energy-density-functional method implemented with a functional in the form proposed by Fayans and his coauthors. The spectroscopic factor is expressed in terms of the Z factor, which is the residue of the single-particle Green’s function at the single-particle pole. The total Z factor calculated in the present study involves both effects of coupling to phonons and the volume Z factor, which is due to the fact that the mass operator features an energy dependence not associated with surface phonons. The volume Z factor is on the same order of magnitude as the phonon-coupling contribution. The volume effect depends only slightly on the nuclear species and on the single-particle state λ. On the contrary, the phonon contribution to the total spectroscopic factor changes upon going over from one state to another and from one nuclear species to another.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

From Stoner to local moment magnetism in atomically thin Cr2Te3

Abstract The field of two-dimensional (2D) ferromagnetism has been proliferating over the past few years, with ongoing interests in basic science and potential applications in spintronic technology. However, a high-resolution spectroscopic study of the 2D ferromagnet is still lacking due to the small size and air sensitivity of the exfoliated nanoflakes. Here, we report a thickness-dependent ferromagnetism in epitaxially grown Cr 2 Te 3 thin films and investigate the evolution of the underlying electronic structure by synergistic angle-resolved photoemission spectroscopy, scanning tunneling microscopy, x-ray absorption spectroscopy, and first-principle calculations. A conspicuous ferromagnetic transition from Stoner to Heisenberg-type is directly observed in the atomically thin limit, indicating that dimensionality is a powerful tuning knob to manipulate the novel properties of 2D magnetism. Monolayer Cr 2 Te 3 retains robust ferromagnetism, but with a suppressed Curie temperature, due to the drastic drop in the density of states near the Fermi level. Our results establish atomically thin Cr 2 Te 3 as an excellent platform to explore the dual nature of localized and itinerant ferromagnetism in 2D magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning Noncollinear Spin Structure and Anisotropy in Ferromagnetic Nitride MXenes

Recent experimental success in the realization of two-dimensional magnetism has invigorated the search for low-dimensional material systems with tunable magnetic anisotropy that exhibit intrinsic long-range ferromagnetic order. Here in this paper, we report that modifying the surface termination and transition metal in monolayer M 2 NT x nitride MXenes gives rise to a rich diversity of noncollinear spin structures and finely tunable magnetocrystalline anisotropy. Based on first-principles simulations, we predict that manipulating the strength of the spin–orbit interaction and electron localization via the chemical degrees of freedom can induce sufficient anisotropy to counteract thermal fluctuations that suppress long-range magnetic order. We find that Ti 2 NO 2 and Mn 2 NF 2 MXenes have continuous O(3) and O(2) spin symmetries, respectively, that may be broken by an applied field, while Cr 2 NO 2 and Mn 2 NO 2 are intrinsic Ising ferromagnets with out-of-plane easy axes and magnetic anisotropy energies up to 63 μeV/atom. These systems also exhibit both gapped and gapless Dirac points near the Fermi level. Our study suggests that nitride MXenes offer a promising avenue for achieving both practical spintronic devices and investigating fundamental spin processes in two-dimensional materials.

2D materials↗
NASA NTRS1998

Doping Scheme of Semiconducting Atomic Chains

Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.

Toshishige, Yamada↗
DOE OSTI2021

Strain-stabilized superconductivity

Superconductivity is among the most fascinating and well-studied quantum states of matter. Despite over 100 years of research, a detailed understanding of how features of the normal-state electronic structure determine superconducting properties has remained elusive. For instance, the ability to deterministically enhance the superconducting transition temperature by design, rather than by serendipity, has been a long sought-after goal in condensed matter physics and materials science, but achieving this objective may require new tools, techniques and approaches. Here, we report the transmutation of a normal metal into a superconductor through the application of epitaxial strain. We demonstrate that synthesizing RuO 2 thin films on (110)-oriented TiO 2 substrates enhances the density of states near the Fermi level, which stabilizes superconductivity under strain, and suggests that a promising strategy to create new transition-metal superconductors is to apply judiciously chosen anisotropic strains that redistribute carriers within the low-energy manifold of d orbitals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electron Pre-acceleration at Nonrelativistic High-Mach-number Perpendicular Shocks

We perform particle-in-cell simulations of perpendicular nonrelativistic collisionless shocks to study electron heating and pre-acceleration for parameters that permit the extrapolation to the conditions at young supernova remnants. Our high-resolution large-scale numerical experiments sample a representative portion of the shock surface and demonstrate that the efficiency of electron injection is strongly modulated with the phase of the shock reformation. For plasmas with low and moderate temperature (plasma beta β{sub p}=5⋅10{sup −4} and β{sub p}=0.5), we explore the nonlinear shock structure and electron pre-acceleration for various orientations of the large-scale magnetic field with respect to the simulation plane, while keeping it at 90° to the shock normal. Ion reflection off of the shock leads to the formation of magnetic filaments in the shock ramp, resulting from Weibel-type instabilities, and electrostatic Buneman modes in the shock foot. In all of the cases under study, the latter provides first-stage electron energization through the shock-surfing acceleration mechanism. The subsequent energization strongly depends on the field orientation and proceeds through adiabatic or second-order Fermi acceleration processes for configurations with the out-of-plane and in-plane field components, respectively. For strictly out-of-plane field, the fraction of suprathermal electrons is much higher than for other configurations, because only in this case are the Buneman modes fully captured by the 2D simulation grid. Shocks in plasma with moderate β{sub p} provide more efficient pre-acceleration. The relevance of our results to the physics of fully 3D systems is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Detecting topological phase transitions in cadmium arsenide films via the transverse magnetoresistance

Topological protection against localization causes electrical transport phenomena in disordered topological materials to differ from those in topologically trivial systems. For example, a transition between a regime of weak localization to one of weak antilocalization can occur in systems such as topological insulators and topological semimetals when an external potential is applied across the system. Here, we report on the transverse magnetoresistance of thin films of cadmium arsenide, a topological non-trivial material, as we tune the electronic states and the Fermi level. We show that the appearance of weak localization and weak antilocalization sensitively reflects the relative contributions of multiple transport channels involving both gapless (massless) and gapped (massive) Dirac fermion states present in these films. Furthermore, the data is consistent with expectations of the different topological states of these films. Weak (anti-) localization phenomena can therefore serve as a probe of the types of Dirac fermions present in topological semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Cryogenic optical beam steering for superconducting device calibration

We have developed a calibration system based on a micro-electromechanical systems (MEMS) mirror that is capable of delivering an optical beam over a wavelength range of 180 -- 2000 nm (0.62 -- 6.89 eV) in a sub-Kelvin environment. This portable, integrated system can steer the beam over a $\sim$3 cm $\times$ 3 cm area on the surface of any sensor with a precision of $\sim$100 $μ$m, enabling characterization of device response as a function of position. This fills a critical need in the landscape of calibration tools for sub-Kelvin devices, including those used for dark matter detection and quantum computing. These communities have a shared goal of understanding the impact of ionizing radiation on device performance, which can be pursued with our system. This paper describes the design of the first-generation calibration system and the results from successfully testing its performance at room temperature and 20 mK.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Interfacial electron-phonon coupling and quantum confinement in ultrathin Yb films on graphite

Interfacial electron-phonon coupling in ultrathin films has attracted much interest recently. Here, by combining angle-resolved photoemission spectroscopy and scanning tunneling microscopy, we report quantized electronic states and strong interfacial electron-phonon coupling in ultrathin Yb films on graphite. We observed clear kinks in the energy-momentum dispersion of quantum well states, and the kink positions agree well with the energies of optical phonons of graphite. The extracted coupling strength λ is largest for the thinnest film with a preferred (“magic”) thickness of four monolayers and exhibits a strong band dependence, which can be qualitatively accounted for by a simple model. The interfacial electron-phonon coupling also gives rise to characteristic steplike structures in the $dI/dV$ spectra, implying dominant coupling with the phonons with zero in-plane momentum. A Lifshitz transition occurs at higher coverage, where quantum well states derived mainly from 5d electrons dominate near the Fermi level and possess large effective mass (up to ~ 19 m e ). Here our results highlight the potentially important role of interfacial electron-phonon interaction for ultrathin films and provide spectroscopic insight to understand this cross-interface fermion-boson interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-Coated Aluminum/Water Interface Model for Corrosion Applications

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it challenging to correlate atomic length-scale structures with electrochemical properties such the potential-of-zero-charge (PZC). The PZC has been shown to be correlated the onset potential for pitting corrosion. Here, we conduct large-scale Density Functional Theory and ab initio molecular dynamics to calculate the PZC of a Al(111)| γ -Al 2 O 3 (110)| water double-interface model within the context of aluminum corrosion. By partitioning the multiple interfaces involved into binary components with additive contributions to the overall work function and voltage, we predict the PZC to be -1.53 V vs SHE for this model. Furthermore, we calculate the orbital energy levels of defects like oxygen vacancies in the oxide, which are critical parameters in theories associated with pitting corrosion. We predict that the Fermi level at the PZC lies above the impurity defect levels of the oxygen vacancies, which are therefore uncharged at the PZC. From the PZC estimate, we predict the voltage needed to create oxygen vacancies with net positive charges within a flatband approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Rework Recipe Development, Analysis and Results of Select 9-Cell Cavities for LCLS-II

The SLAC National Accelerator Laboratory is currently constructing a major upgrade to its accelerator, the Linac Coherent Light Source II (LCLS-II). Several Department of Energy laboratories, including the Thomas Jefferson National Accelerator Facility (JLab) and Fermi National Accelerator Laboratory (FNAL), are collaborating in this project. The cryomodules for this project each consist of eight 1.3-GHz cavities produced by two vendors, Research Instruments GmbH in Germany (RI*) and Ettore Zanon S.p.a. in Italy (EZ*), using niobium cell material from Tokyo Denkai Co., Ltd. (TD) and Ningxia Orient Tantalum Industry Co., Ltd. (OTIC/NX)). During the initial production run, cavity performance from one of the vendors (Vendor A) was far below expectation. All the cavities had low Q0, later attributed to minimal EP as well as high-flux-trapping NX material, early quench behaviour below 18 MV/m, with many having Q0 roll-off at 12-16 MV/m. Production was stopped multiple times over the following 6 months, with test batches of cavities being made to ascertain the root cause of the problem. The final root cause of the problem was found to be inappropriate grinding of the RF surface prior to welding which left normal conducting inclusions in the surface. In addition, most cavities showed internal and external weld spatter which required post weld grinding and a very rough surface from operating the electropolishing machine in an etching rather than polishing regime. All issues have been corrected on new cavities and rework is underway on the originally effected cavities.

Macha, Kurt M.↗
DOE OSTI2021

The Multipolar Magnetic Field of the Millisecond Pulsar PSR J0030+0451

Modeling of the NICER X-ray waveform of the pulsar PSR J0030+0451, aimed at constraining the neutron star mass and radius, has inferred surface hot spots (the magnetic polar caps) that imply significantly nondipolar magnetic fields. To this end, we investigate magnetic field configurations that comprise offset dipole-plus-quadrupole components using a static vacuum field and force-free global magnetosphere models. Taking into account the compactness and observer angle values provided by Miller et al. and Riley et al., we compute geodesics from the observer plane to the polar caps to compute the resulting X-ray light curve. We explore, through Markov Chain Monte Carlo techniques, the detailed magnetic field configurations that can reproduce the observed X-ray light curve and have discovered degeneracies, i.e., diverse field configurations, which can provide sufficient descriptions of the NICER X-ray waveforms. Having obtained the force-free field structures, we then compute the corresponding synchronous γ-ray light curves following Kalapotharakos et al.; these we compare to those obtained by Fermi-LAT, to provide models consistent with both the X-ray and the γ-ray data, thereby restricting further the multipole field parameters. An essential aspect of this approach is the proper computation of the relative phase between the synchronous X- and γ-ray light curves. We conclude with a discussion of the broader implications of our study.

79 ASTRONOMY AND ASTROPHYSICS↗