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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

All Magic Angles in Twisted Bilayer Graphene are Topological

We show that the electronic structure of the low-energy bands in the small angle-twisted bilayer graphene consists of a series of semimetallic and topological phases. In particular, we are able to prove, using an approximate low-energy particle-hole symmetry, that the gapped set of bands that exist around all magic angles have a nontrivial topology stabilized by a magnetic symmetry, provided band gaps appear at fillings of ±4 electrons per moiré unit cell. The topological index is given as the winding number (a Z number) of the Wilson loop in the moiré Brillouin zone. Furthermore, we also claim that, when the gapped bands are allowed to couple with higher-energy bands, the Z index collapses to a stable Z 2 index. The approximate, emergent particle-hole symmetry is essential to the topology of graphene: When strongly broken, nontopological phases can appear. Our Letter underpins topology as the crucial ingredient to the description of low-energy graphene. Here, we provide a four-band short-range tight-binding model whose two lower bands have the same topology, symmetry, and flatness as those of the twisted bilayer graphene and which can be used as an effective low-energy model. We then perform large-scale (11000 atoms per unit cell, 40 days per k-point computing time) ab initio calculations of a series of small angles, from 3° to 1°, which show a more complex and somewhat different evolution of the symmetry of the low-energy bands than that of the theoretical moiré model but which confirm the topological nature of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular dynamics simulations of inelastic x-ray scattering from shocked copper

By taking the spatial and temporal Fourier transforms of the coordinates of the atoms in molecular dynamics simulations conducted using an embedded-atom-method potential, we calculate the inelastic scattering of x rays from copper single crystals shocked along [001] to pressures of up to 70 GPa. Above the Hugoniot elastic limit, we find that the copious stacking faults generated at the shock front introduce strong quasi-elastic scattering (QES) that competes with the inelastic scattering signal, which remains discernible within the first Brillouin zone; for specific directions in reciprocal space outside the first zone, the QES dominates the inelastic signal overwhelmingly. The synthetic scattering spectra we generate from our Fourier transforms suggest that energy resolutions of order 10 meV would be required to distinguish inelastic from quasi-elastic scattering within the first Brillouin zone of shock-loaded copper. We further note that high-resolution inelastic scattering also affords the possibility of directly measuring particle velocities via the Doppler shift. These simulations are of relevance to future planned inelastic scattering experiments at x-ray Free Electron Laser facilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Laser polarization effects on crossed-beam energy transfer in inertial confinement fusion

Crossed-beam energy transfer (CBET) is a consequential process in inertial confinement fusion (ICF) experiments. CBET depends on the polarization state of the interacting lasers and can, in turn, alter their polarization. Here, we derive analytical expressions for two-beam CBET with linearly and circularly polarized light, and present simulations of CBET that include polarization effects for ICF conditions relevant to experiments on the National Ignition Facility. The results show that CBET mixes the polarization of the beams as they propagate through the target and leads to azimuthal power imbalances between beams within a given cone (i.e., at the same polar angle in the target chamber). These variations are shown to correlate with variations in measured backscatter between beams of a same quadruplet. Using circularly polarized, instead of linearly polarized, light produces similar overall levels of CBET within a cone of beams but tends to reduce the azimuthal variations. This is expected to slightly improve irradiation symmetry and reduce the risk of backscatter from stimulated Brillouin scattering. Circular polarization may therefore be beneficial for the next generation of laser fusion drivers.

Physics - Plasma physics↗
DOE OSTI2025

New interpretation of ion cyclotron emission from a tokamak

The tempting interpretation of ion cyclotron emission in terms of compressional Alfvén eigenmodes involving energetic ions is inconsistent with recent TCV experimental observations in some important aspects, such as (i) the perturbed poloidal field is exceeding the parallel perturbed magnetic field significantly, and (ii) the modes are near cyclotron harmonic and exhibit Alfvèn scaling of their frequency. We show that these characteristics can be explained by considering finite Larmor radius effects of thermal ions in shear Alfvén waves that allow such waves to exist well above the ion cyclotron frequency in the form of wave-packets bouncing within the plasma volume.

Plasma waves↗
DOE OSTI2023

Three-dimensional flat bands in pyrochlore metal CaNi 2

Electronic flat-band materials host quantum states characterized by a quenched kinetic energy. These flat bands are often conducive to enhanced electron correlation effects and emergent quantum phases of matter. Long studied in theoretical models, these systems have received renewed interest after their experimental realization in van der Waals heterostructures and quasi-two-dimensional (2D) crystalline materials. An outstanding experimental question is if such flat bands can be realized in three-dimensional (3D) networks, potentially enabling new materials platforms and phenomena. Here we investigate the C15 Laves phase metal CaNi 2 , which contains a nickel pyrochlore lattice predicted at a model network level to host a doubly-degenerate, topological flat band arising from 3D destructive interference of electronic hopping. Using angle-resolved photoemission spectroscopy, we observe a band with vanishing dispersion across the full 3D Brillouin zone that we identify with the pyrochlore flat band as well as two additional flat bands that we show arise from multi-orbital interference of Ni d -electrons. Furthermore, we demonstrate chemical tuning of the flat-band manifold to the Fermi level that coincides with enhanced electronic correlations and the appearance of superconductivity. Extending the notion of intrinsic band flatness from 2D to 3D, this provides a potential pathway to correlated behaviour predicted for higher-dimensional flat-band systems ranging from tunable topological to fractionalized phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

DMFT Reveals the Non-Hermitian Topology and Fermi Arcs in Heavy-Fermion Systems

When a strongly correlated system supports well-defined quasiparticles, it allows for an elegant one-body effective description within the non-Hermitian topological theory. While the microscopic many-body Hamiltonian of a closed system remains Hermitian, the one-body quasiparticle Hamiltonian is non-Hermitian due to the finite quasiparticle lifetime. We use such a non-Hermitian description in the heavy-fermion two-dimensional systems with the momentum-dependent hybridization to reveal a fascinating phenomenon which can be directly probed by the spectroscopic measurements, the bulk “Fermi arcs.” Starting from a simple two-band model, we first combine the phenomenological approach with the perturbation theory to show the existence of the Fermi arcs and reveal their connection to the topological exceptional points, special points in the Brillouin zone where the Hamiltonian is nondiagonalizable. The appearance of such points necessarily requires that the electrons belonging to different orbitals have different lifetimes. This requirement is naturally satisfied in the heavy-fermion systems, where the itinerant c electrons experience much weaker interaction than the localized f electrons. We then utilize the dynamical mean field theory to numerically calculate the spectral function and confirm our findings. We show here that the concept of the exceptional points in the non-Hermitian quasiparticle Hamiltonians is a powerful tool for predicting new phenomena in strongly correlated electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Diffusive excitonic bands from frustrated triangular sublattice in a singlet-ground-state system

Magnetic order in most materials occurs when magnetic ions with finite moments arrange in a particular pattern below the ordering temperature. Intriguingly, if the crystal electric field (CEF) effect results in a spin-singlet ground state, a magnetic order can still occur due to the exchange interactions between neighboring ions admixing the excited CEF levels. The magnetic excitations in such a state are spin excitons generally dispersionless in reciprocal space. Here we use neutron scattering to study stoichiometric Ni 2 Mo 3 O 8 , where Ni 2+ ions form a bipartite honeycomb lattice comprised of two triangular lattices, with ions subject to the tetrahedral and octahedral crystalline environment, respectively. We find that in both types of ions, the CEF excitations have nonmagnetic singlet ground states, yet the material has magnetic order. Furthermore, CEF spin excitons from the tetrahedral sites form a dispersive diffusive pattern around the Brillouin zone boundary, likely due to spin entanglement and geometric frustrations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Controlling the numerical Cerenkov instability in PIC simulations using a customized finite difference Maxwell solver and a local FFT based current correction

In this study we present a customized finite-difference-time-domain (FDTD) Maxwell solver for the particle-in-cell (PIC) algorithm. The solver is customized to effectively eliminate the numerical Cerenkov instability (NCI) which arises when a plasma (neutral or non-neutral) relativistically drifts on a grid when using the PIC algorithm. We control the EM dispersion curve in the direction of the plasma drift of a FDTD Maxwell solver by using a customized higher order finite difference operator for the spatial derivative along the direction of the drift (1ˆ direction). We show that this eliminates the main NCI modes with moderate |k 1 |, while keeps additional main NCI modes well outside the range of physical interest with higher |k 1 |. These main NCI modes can be easily filtered out along with first spatial aliasing NCI modes which are also at the edge of the fundamental Brillouin zone. The customized solver has the possible advantage of improved parallel scalability because it can be easily partitioned along 1ˆ which typically has many more cells than other directions for the problems of interest. We show that FFTs can be performed locally to current on each partition to filter out the main and first spatial aliasing NCI modes, and to correct the current so that it satisfies the continuity equation for the customized spatial derivative. This ensures that Gauss’ Law is satisfied. Lastly, we present simulation examples of one relativistically drifting plasma, of two colliding relativistically drifting plasmas, and of nonlinear laser wakefield acceleration (LWFA) in a Lorentz boosted frame that show no evidence of the NCI can be observed when using this customized Maxwell solver together with its NCI elimination scheme.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Effective suppression of parametric instabilities with decoupled broadband lasers in plasma

A theoretical assessment for the stimulated Raman scattering (SRS) instability driven by two laser beams with a certain frequency difference is introduced. It is found that strong coupling and enhanced SRS take place only when the unstable regions corresponding to the two beams are overlapped in the wavenumber space. Thus, a threshold of the beam frequency difference for their decoupling is found as a function of their intensity and plasma density. Based upon this, a strategy to suppress the SRS instability with decoupled broadband lasers (DBLs) is proposed. A DBL can be composed of tens or even hundreds of beamlets, where the beamlets are distributed uniformly in a broad spectrum range such as over 10% of the central frequency. Decoupling among the beamlets is found due to the limited beamlet energy and suitable frequency difference between neighboring beamlets. Particle-in-cell simulations demonstrate that SRS can be almost completely suppressed with DBLs at the laser intensity of ~10 15 W/cm 2 . Moreover, stimulated Brillouin scattering (SBS) will be suppressed simultaneously with DBLs as long as SRS is suppressed. DBLs can be attractive for driving inertial confined fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Detection of Hole Pockets in the Candidate Type-II Weyl Semimetal MoTe 2 from Shubnikov-de Haas Quantum Oscillations

We report the bulk electronic structure of T d -MoTe 2 features large hole Fermi pockets at the Brillouin zone center (Γ) and two electron Fermi surfaces along the Γ-X direction. However, the large hole pockets, whose existence has important implications for the Weyl physics of T d -MoTe 2 , has never been conclusively detected in quantum oscillations. This raises doubt about the realizability of Majorana states in T d -MoTe 2 , because these exotic states rely on the existence of Weyl points, which originated from the same band structure predicted by density functional theory (DFT). Here, we report an unambiguous detection of these elusive hole pockets via Shubnikov–de Haas (SdH) quantum oscillations. At ambient pressure, the quantum oscillation frequencies for these pockets are 988 and 1513 T, when the magnetic field is applied along the c axis. The quasiparticle effective masses m* associated with these frequencies are 1.50 and 2.77 m e , respectively, indicating the importance of Coulomb interactions in this system. We further measure the SdH oscillations under pressure. At 13 kbar, we detected a peak at 1798 T with m* = 2.86 m e . Relative to the oscillation data at a lower pressure, the amplitude of this peak experienced an enhancement, which can be attributed to the reduced curvature of the hole pockets under pressure. Combining our experimental data with DFT +U calculations, where U is the Hubbard parameter, our results shed light on why these important hole pockets have not been detected until now.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Electronic, magnetic, and thermodynamic properties of the kagome layer compound FeSn

Single crystals of the single Kagome layer compound FeSn are investigated using xray and neutron scattering, magnetic susceptibility and magnetization, heat capacity, resistivity, Hall, Seebeck, thermal expansion, thermal conductivity measurements and density functional theory (DFT). FeSn is a planar antiferromagnet below T N = 365 K and exhibits ferromagnetic magnetic order within each Kagome layer. The in-plane magnetic susceptibility is sensitive to synthesis conditions. Resistivity, Hall and Seebeck results indicate multiple bands near the Fermi energy. The resistivity of FeSn is ≈ 3 times lower for current along the stacking direction than in the plane, suggesting that transport and the bulk electronic structure of FeSn is not quasi 2D. FeSn is an excellent metal with ρ(300K)/ρ(2K) values ≈100 in both directions. While the ordered state is antiferromagnetic, high temperature susceptibility measurements indicate a ferromagnetic Curie-Weiss temperature of 173 K, reflecting the strong in-plane ferromagnetic interactions. DFT calculations show a 3D electronic structure with the Dirac nodal lines along the K-H directions in the magnetic Brillouin zone about 0.3 eV below the Fermi energy, with the Dirac dispersions at the K points gapped by spin-orbit coupling except at the H point. The magnetism, however, is highly 2D with J in-plane /J out-of-plane ≈ 10. In conclusion, the predicted spin-wave spectrum is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Spin excitations in optimally P-doped BaFe 2 ( As 0.7 P 0.3 ) 2 superconductor

We use inelastic neutron scattering to study temperature and energy dependence of spin excitations in optimally P-doped BaFe 2 (As 0:7 P 0:3 ) 2 superconductor (T c = 30 K) throughout the Brillouin zone. In the undoped state, spin waves and paramagnetic spin excitations of BaFe 2 As 2 stem from antiferromagnetic (AF) ordering wave vector QAF = ( 1; 0) and peaks near zone boundary at ( 1; 1) around 180 meV. Replacing 30% As by smaller P to induce superconductivity, low-energy spin excitations of BaFe 2 (As 0:7 P 0:3 ) 2 form a resonance in the superconducting state and high-energy spin excitations now peaks around 220 meV near ( 1; 1). These results are consistent with calculations from a combined density functional theory and dynamical mean field theory, and suggest that the decreased average pnictogen height in BaFe 2 (As 0:7 P 0:3 ) 2 reduces the strength of electron correlations and increases the effective bandwidth of magnetic excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Optimized in situ crystal growth and disordered quasi-one-dimensional magnetism in Li 2 Mn 2 ( MoO 4 ) 3

We present that the quasi-one-dimensional structure of Li 2 Mn 2 ( MoO 4 ) 3 consists of three mutually distinct chains of Li 1 - x Mn x -centered polyhedra in which Mn ostensibly adopts a J = 5 / 2 Mn 2 + configuration. In situ x-ray scattering experiments carried out as crystallites emerge from a molten oxide solution facilitate the synthesis of large single crystals. Ex situ x-ray diffraction finds no evidence of long-range Li/Mn occupancy ordering, suggesting that the structure is effectively composed of finite chains of Mn moments of statistically varying lengths. UV/visible diffuse reflectance spectroscopy measurements establish a wide 3.43(12)-eV direct charge gap consistent with the local polyhedral coordination of the nominally Mn 2 + species. The temperature T dependence of the DC magnetic susceptibility χ reveals a fluctuating moment of only 2.74 μ B ± 0.01 μ B /Mn, dramatically reduced from the 5.9 μ B /Mn expected for Mn 2 + . Meanwhile, the Weiss temperature Θ W = - 89 ± 1 K reveals antiferromagnetic fluctuations that are stymied from reaching an ordered state apparently by the chemical disorder intrinsic to the polyhedral chains. Measurements of magnetization vs field H at T ≤ 10 K are far from saturation even at H = 5 T and are strongly non-Brillouin-like, instead scaling as H / T 0.24 ( 3 ) and suggesting the presence of quantum fluctuations associated with an eventual quasi-one-dimensional, disordered magnetic phase.

1-dimensional systems↗
DOE OSTI2023

Mutually magnetically insulated two-species Brillouin flow

In this work, we use the Brillouin flow analytic framework to examine the physics of Magnetically Insulated Transmission Lines (MITL). Here, we derive a model applicable to any particle species, including both positive and negative ions, in planar and cylindrical configurations. We then show how to self-consistently solve for two-species simultaneously, using magnetically insulated electrons and positive ions as an example. We require both layers to be spatially separated and magnetically insulated (mutually magnetically insulated); for a 7.5 cm gap with a 2 MV bias voltage, this condition requires magnetic fields in excess of 2.73 T. We see a close match between mutually insulated MITL performance and “superinsulated” (high degree of magnetic insulation) electron-only theory, as may be expected for these high magnetic fields. However, the presence of ions leads to several novel effects: (1) Opposite to electron-only theory, total electron currents increase rather than decrease as the degree of magnetic insulation becomes stronger. The common assumption of neglecting electrons for superinsulated MITL operation must be revisited when ions are present—we calculate up to 20× current enhancement. (2) The electron flow layer thickness increases up to double, due to ion space-charge enhancement. (3) The contributions from both ions and electrons to the MITL flow impedance are calculated. The flow impedance drops by over 50% when ions fill the gap, which can cause significant reflections at the load if not anticipated and degrade performance. Additional effects and results from the inclusion of the ion layer are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Addition of Short Polymer Chains Mechanically Reinforces Glassy Poly(2-vinylpyridine)–Silica Nanoparticle Nanocomposites

The addition of hard fillers to a polymer matrix is a well-known process for achieving mechanical reinforcement. With a decrease in the size of the fillers, the contribution from polymer–particle nanometer-sized interfaces become significant, and these interfaces affect the mechanical performance of polymer nanocomposites (PNCs) beyond the limits established for conventional composites. However, the molecular mechanisms underlying the improvement in the mechanical performance of glassy PNCs remain unresolved, necessitating a deeper understanding of the structure–property relationships in these intrinsically heterogeneous systems. In this effort, by using Brillouin light scattering (BLS) and dynamic mechanical analysis (DMA), we demonstrated that adding shorter chains to a PNC prepared with high molecular weight polymers significantly improved the mechanical properties of the PNC in the glassy state. The strongest enhancement of mechanical properties occurred at an optimum concentration of short chains. This is in contrast to behavior of the glass transition temperature of PNCs which shows a monotonic decrease with an increase in the concentration of shorter chains. Using experimental data and coarse-grained molecular dynamics (MD) simulations, we have identified the molecular mechanism leading to the observed non-monotonic changes in mechanical reinforcement. Here, this mechanism includes changes in the nanoscale organization at the interface, combined with chain stretching amplified by the addition of the short chains. Overall, our approach paves a simple, cost-effective pathway to fabricating glassy PNCs with significantly improved mechanical properties that will fill various practical needs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Carbon Kagome nanotubes—quasi-one-dimensional nanostructures with flat bands

In recent years, a number of bulk materials and heterostructures have been explored due their connections with exotic materials phenomena emanating from flat band physics and strong electronic correlation. The possibility of realizing such fascinating material properties in simple realistic nanostructures is particularly exciting, especially as the investigation of exotic states of electronic matter in wire-like geometries is relatively unexplored in the literature. Motivated by these considerations, we introduce in this work carbon Kagome nanotubes (CKNTs)—a new allotrope of carbon formed by rolling up Kagome graphene, and investigate this material using specialized first principles calculations. We identify two principal varieties of CKNTs—armchair and zigzag, and find both varieties to be stable at room temperature, based on ab initio molecular dynamics simulations. CKNTs are metallic and feature dispersionless states (i.e., flat bands) near the Fermi level throughout their Brillouin zone, along with an associated singular peak in the electronic density of states. We calculate the mechanical and electronic response of CKNTs to torsional and axial strains, and show that CKNTs appear to be more mechanically compliant than conventional carbon nanotubes (CNTs). Additionally, we find that the electronic properties of CKNTs undergo significant electronic transitions—with emergent partial flat bands and tilted Dirac points—when twisted. We develop a relatively simple tight-binding model that can explain many of these electronic features. We also discuss possible routes for the synthesis of CKNTs. Overall, CKNTs appear to be unique and striking examples of realistic elemental quasi-one-dimensional materials that may display fascinating material properties due to strong electronic correlation. Distorted CKNTs may provide an interesting nanomaterial platform where flat band physics and chirality induced anomalous transport effects may be studied together.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Seedless nonresonant gas-flow velocimetry with single-shot coherent Rayleigh-Brillouin scattering

We demonstrate neutral gas-flow velocimetry by exploiting the optical dipole forces exerted by precisely tailored high-intensity laser fields on polarizable particles, in the form of single-shot coherent Rayleigh-Brillouin scattering (CRBS). This enables mapping of the velocity distribution function of the particles in a single laser shot of approximately 200 ns duration, allowing us to perform spectroscopic measurements in the time, rather than the frequency, domain. Importantly, CRBS results in a coherent signal beam, which renders the technique ideal for measurements in optically noisy environments. By correlating the time shift of the resulting spectrum to the Doppler shift caused by the bulk motion of particles, we perform neutral gas-flow velocimetry without the need to seed the flow, nondestructively, for a variety of gases, atomic or molecular. We demonstrate gas-flow velocimetry at flow velocities as low as 1 m ⁢s −1 , with similar velocity resolution, while temperature and gas density can also be estimated from the same single-shot spectra. To prove the effectiveness of the measurement technique, we benchmark it against Pitot tube measurements, which show excellent agreement.

Gerakis, Alexandros [Luxembourg Institute of Scien↗
DOE OSTI2017

Photon-Electron Interactions in Dirac Quantum Materials

The objective of this proposal was to explore the fundamental light-matter interactions in a new class of Dirac quantum materials, atomically thin transition metal dichalcogenides (TMDs). Monolayer TMDs are newly discovered two-dimensional semiconductors with direct bandgap. Due to their hexagonal lattice structure, the band edge localizes at corner of Brillouin zone, i.e. “Dirac valleys”. This gives the corresponding electron states a “valley index” (or pseudospin) in addition to the real spin. Remarkably, the valley pseudospins have circularly polarized optical selection rules, providing the first solid state system for dynamic control of the valley degree of freedom. During this award, we have developed a suite of advanced nano-optical spectroscopy tools in the investigation and manipulation of charge, spin, and valley degrees of freedom in monolayer semiconductors. Emerging physical phenomena, such as quantum coherence between valley pseudospins, have been demonstrated for the first time in solids. In addition to monolayers, we have developed a framework in engineering, formulating, and understanding valley pseudospin physics in 2D heterostructures formed by different monolayer semiconductors. We demonstrated long-lived valley-polarized interlayer excitons with valley-dependent many-body interaction effects. These works push the research frontier in understanding the light-matter interactions in atomically-thin quantum materials for protentional transformative energy technologies.

2D semiconductor↗