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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mesoscopic two-point collective dynamics of glass-forming liquids

The collective density–density and hydrostatic pressure–pressure correlations of glass-forming liquids are spatiotemporally mapped out using molecular dynamics simulations. It is shown that the sharp rise of structural relaxation time below the Arrhenius temperature coincides with the emergence of slow, nonhydrodynamic collective dynamics on mesoscopic scales. The observed long-range, nonhydrodynamic mode is independent of wave numbers and closely coupled to the local structural dynamics. Below the Arrhenius temperature, it dominates the slow collective dynamics on length scales immediately beyond the first structural peak in contrast to the well-known behavior at high temperatures. Furthermore, these results highlight a key connection between the qualitative change in mesoscopic two-point collective dynamics and the dynamic crossover phenomenon.

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

Characterizing the effects of drive asymmetries, component offsets, and joint gaps in double shell capsule implosions

This work provides a numerical study of how double shell capsule deformations caused by drive asymmetries and fabrication imperfections affect implosion symmetry and neutron yield. Hydrodynamics simulations are performed in two dimensions and focus on low-mode deformations that are caused by corresponding asymmetries in the Hohlraum drive, component offsets, and ablator joint gaps. By providing a parameter study of these features, our goal is to understand the dominant sources for inner shell deformation and yield degradation. The discussed capsules are composed of an aluminum ablator with a chromium inner shell. The latter encloses a carbon-deuterium foam ball that serves as fuel. We find that for clean capsules, even-numbered low-mode asymmetries in the drive are imprinted on the ablator and smoothly transferred to the inner shell during shell collision. The resulting deformation of the inner shell is more pronounced with larger fuel radius, while the yield is inversely proportional to the amplitude of the drive asymmetry and varies by factors ≤4 in comparison with clean simulations. Capsule component offsets in the vertical direction and ablator thickness nonuniformity result in p1-type deformations of the imploding inner shell. Finally, joint gaps have the largest effect in deforming the ablator and inner shell and degrading yield. While small gap widths (1 μm) result in prolate inner shells, larger gap widths (4 μm) cause an oblate deformation. More importantly, capsules with a small outer gap (1 μm) experience a dramatic drop in yield, typically <3% of a clean simulation.

Goodarzi, S. (ORCID:000000018556489X)↗
DOE OSTI2020

Direct Observation of Bandgap Oscillations Induced by Optical Phonons in Hybrid Lead Iodi.de Perovskites

Hybrid organic-inorganic perovskites such as methylammonium lead iodide have emerged as promising semiconductors for energy-relevant applications. The interactions between charge carriers and lattice vibrations, giving rise to polarons, have been invoked to explain some of their extraordinary optoelectronic properties. Here, time-resolved optical spectroscopy is performed, with off-resonant pumping and electronic probing, to examine several representative lead iodide perovskites. The temporal oscillations of electronic bandgaps induced by coherent lattice vibrations are reported, which is attributed to antiphase octahedral rotations that dominate in the examined 3D and 2D hybrid perovskites. The off-resonant pumping scheme permits a simplified observation of changes in the bandgap owing to the A(g) vibrational mode, which is qualitatively different from vibrational modes of other symmetries and without increased complexity of photogenerated electronic charges. The work demonstrates a strong correlation between the lead-iodide octahedral framework and electronic transitions, and provides further insights into the manipulation of coherent optical phonons and related properties in hybrid perovskites on ultrafast timescales.

coherent optical phonons↗
DOE OSTI2024

Reduced-order modeling on a near-term quantum computer

Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems of equations as well as systems of linear ordinary differential equations (ODEs) and partial differential equations (PDEs). Reducedorder modeling (ROM) algorithms for studying fluid dynamics have shown success in identifying linear operators that can describe flowfields, where dynamic mode decomposition (DMD) is a particularly useful method in which a linear operator is identified from data. In this work, DMD is reformulated as an optimization problem to propagate the state of the linearized dynamical system on a quantum computer. This reformulation was chosen as a means of facilitating implementation on a near-term quantum computer. Quadratic unconstrained binary optimization (QUBO), a technique for optimizing quadratic polynomials in binary variables, allows for quantum annealing algorithms to be applied. A quantum circuit model (quantum approximation optimization algorithm, QAOA) is utilized to obtain predictions of the state trajectories. Results are shown for the quantum-ROM predictions for flow over a 2D cylinder at Re = 220 and flow over a NACA0009 airfoil at Re = 500 and α = 15°. The quantum-ROM predictions are found to depend on the number of bits utilized for a fixed point representation and the truncation level of the DMD model. Comparisons with DMD predictions from a classical computer algorithm are made, as well as an analysis of the computational complexity and prospects for future, more fault-tolerant quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Structural phase transition, s ± -wave pairing, and magnetic stripe order in bilayered superconductor La 3 Ni 2 O 7 under pressure

Motivated by the recently discovered high-T c superconductor La 3 Ni 2 O 7 , we comprehensively study this system using density functional theory and random phase approximation calculations. At low pressures, the Amam phase is stable, containing the Y 2- mode distortion from the Fmmm phase, while the Fmmm phase is unstable. Because of small differences in enthalpy and a considerable Y 2- mode amplitude, the two phases may coexist in the range between 10.6 and 14 GPa, beyond which the Fmmm phase dominates. In addition, the magnetic stripe-type spin order with wavevector (π, 0) was stable at the intermediate region. Pairing is induced in the s ± -wave channel due to partial nesting between the M = (π, π) centered pockets and portions of the Fermi surface centered at the X = (π, 0) and Y = (0, π) points. This resembles results for iron-based superconductors but has a fundamental difference with iron pnictides and selenides. Moreover, our present efforts also suggest La 3 Ni 2 O 7 is qualitatively different from infinite-layer nickelates and cuprate superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigating the dislocation reactions on Σ3{111} twin boundary during deformation twin nucleation process in an ultrafine-grained high-manganese steel

Abstract Some of ultrafine-grained (UFG) metals including UFG twinning induced plasticity (TWIP) steels have been found to overcome the paradox of strength and ductility in metals benefiting from their unique deformation modes. Here, this study provides insights into the atomistic process of deformation twin nucleation at Σ3{111} twin boundaries, the dominant type of grain boundary in this UFG high manganese TWIP steel. In response to the applied tensile stresses, grain boundary sliding takes place which changes the structure of coherent Σ3{111} twin boundary from atomistically smooth to partly defective. High resolution transmission electron microscopy demonstrates that the formation of disconnection on Σ3{111} twin boundaries is associated with the motion of Shockley partial dislocations on the boundaries. The twin boundary disconnections act as preferential nucleation sites for deformation twin that is a characteristic difference from the coarse-grained counterpart, and is likely correlated with the lethargy of grain interior dislocation activities, frequently seen in UFG metals. The deformation twin nucleation behavior will be discussed based on in-situ TEM deformation experiments and nanoscale strain distribution analyses results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Saturation of Fishbone Instability by Self-Generated Zonal Flows in Tokamak Plasmas

Gyrokinetic simulations of the fishbone instability in DIII-D tokamak plasmas find that self-generated zonal flows can dominate the nonlinear saturation by preventing coherent structures from persisting or drifting in the energetic particle phase space when the mode frequency down-chirps. Results from the simulation with zonal flows agree quantitatively, for the first time, with experimental measurements of the fishbone saturation amplitude and energetic particle transport. Moreover, the fishbone-induced zonal flows are likely responsible for the formation of an internal transport barrier that was observed after fishbone bursts in this DIII-D experiment. Finally, gyrokinetic simulations of a related ITER baseline scenario show that the fishbone induces insignificant energetic particle redistribution and may enable high performance scenarios in ITER burning plasma experiments. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Accelerated Stress Testing of Perovskite Photovoltaic Modules: Differentiating Degradation Modes with Electroluminescence Imaging

Herein, electroluminescence (EL) and thermal imaging are used to examine p–i–n metal halide perovskite (MHP) photovoltaic (PV) mini-modules (MA0.6FA0.4PbI3, 20 cells, 78 cm2) before and after indoor-accelerated stress testing or outdoor deployment. Distinct spatial patterns in the EL images emerge, which depend on the external stress conditions experienced by the mini-module. Imaging results highlight a distribution of dark speckle features that dominate after UV stress, attributed to widespread interfacial contact degradation. Lateral intensity gradients across cells dominate after thermal cycling (TC) stress, attributed to current crowding near scribe defects. While current–voltage analysis alone does not give full insight on the degradation process, this study shows that distinct degradation modes can be further defined by multimodal electro-optical imaging (i.e., EL combined with photoluminescence and dark lock-in thermography). Neither UV exposure nor TC-accelerated stress testing alone replicates the same degradation signatures observed after outdoor deployment, suggesting that multiple degradation modes occur under concurrent stressors outdoors. Finally, spatial characterization of degradation modes in MHP PV mini-modules before and after accelerated stress testing lays the groundwork for developing targeted accelerated stress testing procedures through comparison with outdoor aging.

14 SOLAR ENERGY↗
DOE OSTI2022

Soil compartments (bulk soil, litter, root and rhizosphere) as main drivers of soil protistan communities distribution in forests with different nitrogen deposition

Protists, in particular bacterivores, are essential players in the rhizosphere; thus, how their interactions with bacteria and fungi affect plant productivity and soil nutrient cycles warrants more attention. Using next-generation sequencing of the 18 S rRNA gene, we investigated the distribution of two major protistan phyla, Cercozoa and Endomyxa, across four seasons, and four soil compartments - rhizosphere, root, soil and litter. The sampling was replicated in two forests in Norway and the Czech Republic, in order to test our results across biogeographic scales. Compartment had a major influence in shaping protistan communities, over and above spatial distance and seasonal variation. Protistan diversity was highest in the bulk soil while lowest in the roots, suggesting that the plants select for restricted assemblages of protists. Accordingly, only the root compartment harboured a subset of the bulk soil protistan diversity. In addition, protistan communities showed markedly different distributions according to their feeding modes, with opposite patterns for bacterivores versus omnivores and eukaryvores. The small bacterivorous flagellates (mostly Glissomonadida) were more abundant in roots, while the larger amoeboid eukaryvores (e.g. some of the Cryomonadida and vampyrellids) dominated in soil and in the rhizosphere, and the omnivores (e.g. Euglyphida and part of the Cercomonadida), also large and mostly amoeboid, were more abundant in litter. The current view of the soil microbiome is mostly focused on bacteria and fungi: this detailed study on the community distribution of protists according to their feeding modes reveals the essential role they play in each of the soil compartments, an essential precondition for a detailed understanding of the soil food web and nutrient cycling in forest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Searching for the Higgsino-Bino sector at the LHC

We study the search for electroweakinos at the 13 TeV LHC in the case of heavy scalar superpartners. We consider both the direct production mode and the one associated with the decay of heavy Higgs bosons, and concentrate on the case of light Higgsinos and Binos. In this case, the direct production searches becomes more challenging than in the light Wino scenario. In the direct production mode, we use the current experimental searches to set the reach for these particles at larger luminosities, and we emphasize the relevance of considering both the neutral gauge boson and the neutral Higgs decay modes of the second and third lightest neutralino. We show the complementarity of these searches with the ones induced by the decay of the heavy Higgs bosons, which are dominated by the associated production of the lightest neutralino with the second and third lightest ones, with the latter decaying into gauge bosons. We show that, depending on the value of tan β , the Higgs boson decay channel remains competitive with the direct production channel up to heavy Higgs boson masses of about 1 TeV. Moreover, this search is not limited by the same kinematic considerations as the ones in the direct production mode and can cover masses up to the kinematic threshold for the decay of the heavier electroweakinos into the lightest neutralino. This decay mode provides also an alternative way of looking for heavy Higgs bosons in this range of masses and hence should be a high priority for future LHC analyses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Elements of H-mode pedestal structure

Abstract This paper reviews current understanding of key physics elements that control the H-mode pedestal structure, which exists at the boundary of magnetically confined plasmas. The structure of interest is the width, height and gradient of temperature, density and pressure profiles in the pedestal. Emphasis is placed on understanding obtained from combined experimental, theoretical and simulation work and on results observed on multiple machines. Pedestal profiles are determined by the self-consistent interaction of sources, transport and magnetohydrodynamic limits. The heat source is primarily from heat deposited in the core and flowing to the pedestal. This source is computed from modeling of experimental data and is generally well understood. Neutrals at the periphery of the plasma provide the dominant particle source in current machines. This source has a complex spatial structure, is very difficult to measure and is poorly understood. For typical H-mode operation, the achievable pedestal pressure is limited by repetitive, transient magnetohydrodynamic instabilities. First principles models of peeling–ballooning modes are generally able to explain the observed limits. In some regimes, instability occurs below the predicted limits and these remain unexplained. Several mechanisms have been identified as plausible sources of heat transport. These include neoclassical processes for ion heat transport and several turbulent processes, driven by the steep pedestal gradients, as sources of electron and ion heat transport. Reduced models have successfully predicted the pedestal or density at the pedestal top. Firming up understanding of heat and particle transport remains a primary challenge for developing more complete predictive pedestal models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Numerical studies on saturated kink and sawtooth induced fast ion transport in JET ITER-like plasmas

Here, this presentation examines the energetic particle transport induced by saturated kink modes and sawtooth crashes in JET deuterium plasmas. It is known that kink mode-resonant transport and phase-space redistribution from sawtooth crashes can drive strong fast ion transport with dependencies on particle pitch and energy. Measurements with JET's Faraday cup fast ion loss detector array have shown that the internal kink growth phase preceding sawtooth crashes produces substantial fast ion losses. This report will numerically investigate the dominant energetic particle transport mechanism with a detailed examination of the fast ion phase-space dependencies, resonances, orbit topology changes, induced losses, and redistribution associated with the long-lived, resonant, kink mode and non-resonant sawtooth crash. The ORBIT-kick model forms the basis of the transport studies with realistic fast ion distributions produced from TRANSP. A recently created reduced model for sawtooth induced transport is used while the saturated kink modes are modeled with ideal MHD codes. The simulations were further validated against experiment with a newly developed synthetic Faraday cup fast ion loss detector in addition to scintillator probe and neutron measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Vacancies and spin-phonon coupling in CrSi 0.8 Ge 0.1 Te 3

We report temperature-dependent Raman scattering and magnetization studies of van der Waals ferromagnetic compound CrSi 0.8 Ge 0.1 Te 3 . Magnetic susceptibility measurements revealed dominant ferromagnetic interactions below T C which shift to the lower values due to the presence of vacancies. A Raman active mode, additional to the ones predicted by symmetry in the parent compounds, has been observed. This A g symmetry mode most likely emerges as a consequence of the atomic vacancies on Si/Ge site. Presence of the strong spin–phonon coupling at temperature around 210 K is indicated by deviations from conventional phonon self-energy temperature dependence of all analysed modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure and effective mass of pristine and Cl-doped CsPbBr 3

Organic–inorganic lead halide perovskites (LHPs) have attracted great interest owing to their outstanding optoelectronic properties. Typically, the underlying electronic structure would determinate the physical properties of materials. But as for now, limited studies have been done to reveal the underlying electronic structure of this material system, comparing to the huge amount of investigations on the material synthesis. The effective mass of the valance band is one of the most important physical parameters which plays a dominant role in charge transport and photovoltaic phenomena. In pristine CsPbBr 3 , the Fröhlich polarons associated with the Pb–Br stretching modes are proposed to be responsible for the effective mass renormalization. In this regard, it would be very interesting to explore the electronic structure in doped LHPs. Here, we report high-resolution angle-resolved photoemission spectroscopy (ARPES) studies on both pristine and Cl-doped CsPbBr 3 . The experimental band dispersions are extracted from ARPES spectra along both $\overline{\Gamma}$–$\overline{M}$–$\overline{\Gamma}$ and $\overline{X}$–$\overline{M}$–$\overline{X}$ high symmetry directions. DFT calculations are performed and directly compared with the ARPES data. Our results have revealed the band structure of Cl-doped CsPbBr 3 for the first time, which have also unveiled the effective mass renormalization in the Cl-doped CsPbBr 3 compound. Doping dependent measurements indicate that the chlorine doping could moderately tune the renormalization strength. These results will help understand the physical properties of LHPs as a function of doping.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Long-term general relativistic magnetohydrodynamics simulations of magnetic field in isolated neutron stars

ABSTRACT Strong magnetic fields play an important role in powering the emission of neutron stars. Nevertheless, a full understanding of the interior configuration of the field remains elusive. In this work, we present general relativistic magnetohydrodynamics (MHD) simulations of the magnetic field evolution in neutron stars lasting ${\sim } {880}\,$ms (∼6.5 Alfvén crossing periods) and up to resolutions of $0.1155\,$km using Athena++. We explore two different initial conditions, one with purely poloidal magnetic field and the other with a dominant toroidal component, and study the poloidal and toroidal field energies, the growth times of the various instability-driven oscillation modes, and turbulence. We find that the purely poloidal setup generates a toroidal field, which later decays exponentially reaching $1{{\ \rm per\ cent}}$ of the total magnetic energy, showing no evidence of reaching equilibrium. The initially stronger toroidal field setup, on the other hand, loses up to 20 per cent of toroidal energy and maintains this state till the end of our simulation. We also explore the hypothesis, drawn from previous MHD simulations, that turbulence plays an important role in the quasi-equilibrium state. An analysis of the spectra in our higher resolution setups reveals, however, that in most cases we are not observing turbulence at small scales, but rather a noisy velocity field inside the star. We also observe that the majority of the magnetic energy gets dissipated as heat increasing the internal energy of the star, while a small fraction gets radiated away as electromagnetic radiation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Spin wave Hamiltonian and anomalous scattering in NiPS 3

Here, we report a comprehensive spin wave analysis of the semiconducting honeycomb van der Waal antiferromagnet NiPS 3 . Using single-crystal inelastic neutron scattering, we map out the full Brillouin zone and fit the observed modes to a spin wave model with rigorously defined uncertainty. We find that the third-nearest-neighbor exchange J 3 dominates the Hamiltonian, a feature which we fully account for by ab initio density functional theory calculations. We also quantify the degree to which the threefold rotation symmetry is broken and account for the Q = 0 excitations observed in other measurements, yielding a spin exchange model which is consistent across multiple experimental probes. We also identify a strongly reduced static ordered moment and reduced low-energy intensity relative to the linear spin wave calculations, signaling unexplained features in the magnetism which requires going beyond the linear spin wave approximation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Two-fluid model of rf current condensation in magnetic islands

The stabilization of tearing modes with rf waves is subject to a nonlinear effect, termed rf current condensation, that has the potential to greatly enhance and localize current driven within magnetic islands. Here we extend previous investigations of this effect with a two fluid model that captures the balance of diffusive and thermal equilibration processes within the island. We show that the effective power and resulting strength of the condensation effect can be greatly enhanced by avoiding collisional heat loss to the ions. The relative impact of collisions on the overall power balance within the island depends on the ratio of the characteristic diffusion timescale and the electron–ion equilibration time, rather than the latter alone. Although relative heat loss to ions increases with island size, the heating efficiency does as well. In particular, we show that the latter safely dominates for large deposition profiles, as is typically the case for lower hybrid current drive. This supports the possibility of passive stabilization of neoclassical tearing modes without the precise aiming of the rf waves required for electron cyclotron current drive stabilization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗