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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
NASA NTRS1980

Effects of moisture, residual thermal curing stresses and mechanical load on the damage development in quasi-isotropic laminates

Classical laminate theory and a finite element model were used to predict stress states prior to the first formation of damage in laminates fabricated from T/300/5208. Crack patterns characteristic of the laminate in a wet or dry condition were also predicted using a shear lag model. Development of edge damage was recorded and observed during the test by transferring an image of the damage from the edge surface on to a thin acetate sheet such that the damage imprinted could be immediately viewed on a microfiche card reader. Moisture was shown to significantly alter the interior and edge dry stress states due to swelling and a reduction of elastic properties and to reduce the transverse strength in 90 deg plies. A model was developed in order to predict changes in first ply failure laminate loads due to differences in stacking sequence together with a wet or dry environmental condition.

Kriz, R. D.↗
DOE OSTI2023

System and method to facilitate a search for a hybrid-manufacturing process plan

One embodiment of the present disclosure provides a system and method for facilitating a search for a hybrid-manufacturing process plan for manufacturing an object. During operation, the system can obtain a set of partial order constraints constraining the order in which a set of at least two manufacturing actions, corresponding to addition or removal of predefined regions of space, appear in a process plan. The system can constrain, based on the set of partial order constraints, a search space. The search space can correspond to a tree in which the nodes represent the object's state and the edges represent available actions at each node. The system can then determine a set of optimized process plans represented by orderings of the actions, corresponding to paths on the search tree, that produce the desired final state in a cost-effective manner.

Crawford, Lara S.↗
DOE OSTI2021

Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L 3 ‐edge Puzzle

Abstract The Ce L 3 edge XAS spectra of CeO 2 and cerocene [Ce(C 8 H 8 ) 2 ] were calculated with relativistic ab‐initio multireference wavefunction approaches capable of reproducing the observed spectra accurately. The study aims to resolve the decades‐long puzzle regarding the relationship between the number and relative intensities of the XAS peaks and the 4f electron occupation in the ground state (GS) versus the core‐excited states (ESs). CeO 2 and cerocene exemplify the different roles of covalent bonding and wavefunction configurational composition in the observed intensity patterns. Good agreement is found between the calculated GS 4f‐shell occupations and the value derived from XAS measurements using peak areas ( n f ). The identity of the two‐peaked Ce L 3 edge is fully rationalized from the perspective of the relaxed wavefunctions for the GS and core ESs. The states underlying the different peaks differ from each other in a surprisingly simple way that can be associated with 4f 1 vs. 4f 0 sub‐configurations. Furthermore, part of one of the cerocene spectral peaks is associated with 4f 2 sub‐configurations. The pattern therefore reveals excited states that can be interpreted in terms of Ce IV and III oxidation numbers, as long assumed, with Ce II states additionally appearing in the cerocene spectrum. While this work demonstrates the rough accuracy of the conventional approach to determining n f from Ce L 3 ‐edge XAS, limitations are highlighted in terms of the ultimate accuracy of this approach and the potential of observing new types of excited states. The need to determine the sources of n f by calculations, is stressed.

Sergentu, Dumitru‐Claudiu↗
DOE OSTI2023

Partial fillings of the bosonic $E$ 8 quantum Hall state

Here, we study bosonic topological phases constructed from electrons. In addition to a bulk excitation energy gap, these bosonic phases also have a fermion energy gap, below which all local excitations in the bulk and on the edge are even combinations of electrons. We focus on chiral phases, in which all low-energy edge excitations move in the same direction, that arise from the short-range entangled $E_8$ quantum Hall state, the bosonic analog of the filled lowest Landau level of electrons. The $E_8$ edge-state theory features an $E_8$ Kac-Moody symmetry that can be decomposed into ${\cal G}_A \times {\cal G}_B$ subalgebras, such as $SU(3) \times E_6$, $SO(M) \times SO(16-M)$, and $G_2 \times F_4$. (Here, $\{SO(M) \}$, $\{SU(N)\}$, and $\{E_8, G_2, F_4 \}$ denote orthogonal, unitary, and exceptional Lie algebras.) Using these symmetry decompositions, we construct exactly solvable coupled-wire model Hamiltonians for families of long-range entangled ${\cal G}_A$ or ${\cal G}_B$ bosonic fractional quantum Hall states that "partially fill" the $E_8$ state and are pairwise related by a generalized particle-hole symmetry. These long-range entangled states feature either Abelian or non-Abelian topological order. Some support the emergence of non-local Dirac and Majorana fermions, Ising anyons, metaplectic anyons, Fibonacci anyons, as well as deconfined $\mathbb{Z}_2$ gauge fluxes and charges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Comparison of edge turbulence characteristics between DIII-D and C-Mod simulations with XGC1

The physical processes taking place at the separatrix and scrape-off layer regions are crucial for the operation of tokamaks as they govern the interaction of hot plasma with the vessel walls. Numerical modeling of the edge with state-of-the-art codes attempts to elucidate the complex interactions between neoclassical drifts, turbulence, poloidal and parallel flows that control the physical set-up of the SOL region. Here, we present post-processing analysis of simulation results from the gyrokinetic code XGC1, comparing and contrasting edge turbulence characteristics from a simulation of the DIII-D tokamak against a simulation of the Alcator C-Mod tokamak. We find that the equilibrium ExB flux across the separatrix has a similar poloidal pattern in both discharges which can be explained by rB-drifts and trapped ion excursions. Furthermore, collisionality is noted to play a major role in the way that it prevents local charge accumulations from having more global effects in the C-Mod case. In both cases, turbulent electron heat flux is observed to be higher than the ion one and is possibly related to the need of electrons to maintain quasineutrality through the only channel available to them for exiting the confinement. By Fourier analysis, we identify turbulent frequencies and growth rates of the dominant mode in both simulations. In the case of C-Mod, these numbers point to the presence of a drift wave. In the DIII-D case, further linear simulations with the Gene code reveal a trapped electron mode. Furthermore, using a blob detection and tracking tool, we present the amplitude and size distributions of the blobs from both simulations. The amplitude distributions are in qualitative agreement with experimental observations while the size distributions are consistent with the fact that most of the blobs are not connecting to the divertor plates and suggest that they are generated by the shearing of the turbulent modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture

We have characterized the size, intensity, density, and distribution of charge-transfer (CT) excitons as a function of the acceptor–donor architecture of prototypical organic interfaces. This characterization was done by computational analysis of 17 models of varying numbers, positions, and orientations of the donor and acceptor molecules. The models’ building blocks were phenyl-C61-butyric acid methyl ester (PCBM) fullerene acceptors and dual-band donor polymers composed of thiophene, benzothiadiazole, and benzotriazole subunits. The electronic structure of the donor–acceptor complexes was computed with the time-dependent long-range-corrected density-functional tight-binding method and analyzed with the fragment-based one-electron transition density matrix. In all models, the complexes with edge-on orientation have denser spectra of low-energy CT states lying below the absorption bands compared to the complexes with face-on orientation. This CT-state distribution in edge-on complexes provides a gate to efficiently populate cold CT excitons. Moreover, the cold CT excitons have a higher degree of charge separation in the edge-on than in the face-on complexes. The CT amount and the CT exciton size generally increase with the energy of the CT states, although the electron remains localized on a single molecule in cold CT states. Delocalization over two PCBM molecules was observed for high-energy CT states. The exciton size also depends on the orientation. Larger excitons are produced by the delocalization of the electrons perpendicularly to the interface. When the delocalization is parallel, the smaller electron–hole distances yield moderately sized CT excitons.

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

Colloidal Nanoribbons: From Infrared to Visible

Using the cation-exchange method, colloidal PbS nanoribbons are converted completely into CdS nanoribbons. This process expands the emission spectrum of the nanoribbons from infrared to visible. Here, the morphology of nanoribbons remains the same after cation exchange, but the crystal structure changes from rock salt to zincblende. CdS nanoribbons exhibit blue band-edge photoluminescence under ultraviolet-light excitation. Cathodoluminescence spectroscopy of the CdS nanoribbons shows multicolor (blue, green, and red) emissions. Further time-resolved photoluminescence spectroscopy studies show that the lifetime of the midgap states is more than 2 orders of magnitude longer than that of the band-edge states.

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

Modular Commutators in Conformal Field Theory

The modular commutator is a recently discovered entanglement quantity that quantifies the chirality of the underlying many-body quantum state. In this Letter, we derive a universal expression for the modular commutator in conformal field theories in 1 + 1 dimensions and discuss its salient features. We show that the modular commutator depends only on the chiral central charge and the conformal cross ratio. We test this formula for a gapped (2 + 1)-dimensional system with a chiral edge, i.e., the quantum Hall state, and observe excellent agreement with numerical simulations. Furthermore, we propose a geometric dual for the modular commutator in certain preferred states of the AdS/CFT correspondence. Finally, for these states, we argue that the modular commutator can be obtained from a set of crossing angles between intersecting Ryu-Takayanagi surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Bending-induced isostructural transitions in ultrathin layers of van der Waals ferrielectrics

Using Landau-Ginzburg-Devonshire (LGD) phenomenological approach we analyze the bending-induced re-distribution of electric polarization and field, elastic stresses and strains inside ultrathin layers of van der Waals ferrielectrics. We consider a CuInP2S6 (CIPS) thin layer with fixed edges and suspended central part, the bending of which is induced by external forces. The unique aspect of CIPS is the existence of two ferrielectric states, FI1 and FI2, corresponding to big and small polarization values, which arise due to the specific four-well potential of the eighth-order LGD functional. When the CIPS layer is flat, the single-domain FI1 state is stable in the central part of the layer, and the FI2 states are stable near the fixed edges. With an increase of the layer bending below the critical value, the sizes of the FI2 states near the fixed edges decreases, and the size of the FI1 region increases. When the bending exceeds the critical value, the edge FI2 states disappear being substituted by the FI1 state, but they appear abruptly near the inflection regions and expand as the bending increases. The bending-induced isostructural FI1-FI2 transition is specific for the bended van der Waals ferrielectrics described by the eighth (or higher) order LGD functional with consideration of linear and nonlinear electrostriction couplings. Furthermore, the isostructural transition, which is revealed in the vicinity of room temperature, can significantly reduce the coercive voltage of ferroelectric polarization reversal in CIPS nanoflakes, allowing for the curvature-engineering control of various flexible nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Exploring itinerant states in divalent hexaborides using rare-earth L edge resonant inelastic x-ray scattering

We present a study of resonant inelastic x-ray scattering (RIXS) spectra collected at the rare-earth L edges of divalent hexaborides YbB 6 and EuB 6 . In both systems, RIXS-active features are observed at two distinct resonances separated by ~10 eV in incident energy, with angle-dependence suggestive of distinct photon scattering processes. RIXS spectra collected at the divalent absorption peak resemble the unoccupied 5d density of states calculated using density functional theory. We discuss possible origins of this correspondence including a scenario which changes the 4f valence. In addition, anomalous resonant scattering is observed at higher incident energy, where no corresponding absorption feature is present. Our results demonstrate the potential for L-edge RIXS to assess the itinerant-state properties of -electron materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Identifying crystal structures and chemical reactions at the interface of stanene on Bi 2 Te 3

Synthesizing monolayers and heterostructures is an enabling approach to extract new physical phenomena from bulk materials. Among the structures amenable to this approach is stanene, which is a monolayer of tin, similar to graphene, and has been predicted to host one-dimensional topological states at its edges. Stanene can be tuned by decorating with different adatoms, which makes it a promising platform on which to engineer topological devices. Here, we deposit Sn on Bi 2 Te 3 and characterize the growth using anomalous synchrotron x-ray scattering and x-ray photoelectron spectroscopy (XPS). X-ray diffraction data reveal the formation of epitaxial Sn-based structures, along with penetration of Sn into the Bi 2 Te 3 , with Sn intercalating between the upper 10 Bi 2 Te 3 quintuple layers. Additionally, XPS data show deposited Sn reacting to form SnTe and Bi at the Bi 2 Te 3 surface. The calculated heat of reaction for Sn and Bi2Te3 is consistent with an exothermic reaction to SnTe and Bi. Using thermodynamic calculations as a guide, we identify several candidate substrates that can stabilize the stanene phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Two lectures on Yang-Lee edge singularity and analytic structure of QCD equation of state

These lecture notes, prepared for the 2024 XQCD PhD, provide an introduction to the analytic structure of an equation of state near a second-order phase transition and its most prominent landmark: the Yang-Lee edge singularity. In addition to discussing general properties, the notes review recent theoretical progress in locating the QCD critical point by tracking the trajectory of the Yang-Lee edge singularity.

Skokov, Vladimir (ORCID:0000000176191796)↗
DOE OSTI2020

The effect of local chemical ordering on Frank-Read source activation in a refractory multi-principal element alloy

In this work, we investigate the operation of Frank-Read (FR) sources in a refractory multi-principal element alloy (MPEA). Simulations of discrete dislocation motion in MPEAs is enabled by the development of a phase field dislocation dynamics model that treats the atomic-scale fluctuations in lattice energies across the glide plane, present due to local ordering in the chemical composition within the nominally random MPEA atomic structure. We consider, through simulation, a range of length scales over which ordering occurs, varying from short-range lengths, a few times dislocation core width, to long-range lengths, an order of magnitude longer than the core. Characteristic of this body-centered cubic MPEA, the simulations also include screw/edge character dependence in glide resistance, as informed by atomic scale simulation. The critical stresses to activate the source for the same source size are found to be statistically distributed, as a direct consequence of the underlying variation in lattice energy. Furthermore, analysis of critical state for activating edge and screw FR sources in the MPEA reveals that FR source operation occurs via a two-step mechanism, involving athermal kink-pair formation, unlike the conventional FR source operation in a material with no composition fluctuations. This mechanism lowers the average critical stress required to activate the FR source and causes the statistical dispersion in critical stress to depend on the range of composition ordering. More importantly, it leads to a more severe dependence of source strength on FR source length than predicted by line tension alone.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Numerical simulation study of impurity B transport during real-time B powder injection in EAST

To understand the beneficial effects of impurity boron (B) on the plasma, the transport of B species in both atomic and ionic states in the edge plasma and the ensuing evolution of the background plasma are simulated during real-time B powder injection by using two-dimensional fluid code SOLPS-ITER. The initial background plasma profiles for the simulation are reconstructed based on an EAST upper-single null discharge (shot No. 70601). With the injection rate of B atoms, 4.0 × 10 21 atoms/s, the simulation shows that effective charge number is less than 1.1 at the inner boundary R - R sep = -5.2 cm (background plasma density, 5.1 × 10 19 m -3 ) at the outer mid-plane indicating that the B impurity does not have much influence on the energy confinement. The present work finds that the impurity B exhibits very specific features in the edge plasma, mostly present in the narrow region just outside the separatrix. The particular distribution pattern can reduce the heat flux greatly, leading to the divertor detachment. The divertor detachment can be achieved easily under an injection rate of B powder in a reasonable range. This study suggests that the impurity B has a promising potential application in future tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Evidence of a toroidal magnetic field in the core of 3C 84

The spatial scales of relativistic radio jets, probed by relativistic magneto-hydrodynamic (RMHD) jet launching simulations and by most very long baseline interferometry (VLBI) observations differ by an order of magnitude. Bridging the gap between these RMHD simulations and VLBI observations requires selecting nearby active galactic nuclei (AGN), the parsec-scale region of which can be resolved. The radio source 3C 84 is a nearby bright AGN fulfilling the necessary requirements: it is launching a powerful, relativistic jet powered by a central supermassive black hole, while also being very bright. Using 22 GHz globe-spanning VLBI measurements of 3C 84 we studied its sub-parsec region in both total intensity and linear polarisation to explore the properties of this jet, with a linear resolution of ~0.1 parsec. We tested different simulation set-ups by altering the bulk Lorentz factor Γ of the jet, as well as the magnetic field configuration (toroidal, poloidal, helical). We confirm the persistence of a limb brightened structure, which reaches deep into the sub-parsec region. The corresponding electric vector position angles (EVPAs) follow the bulk jet flow inside but tend to be orthogonal to it near the edges. Our state-of-the-art RMHD simulations show that this geometry is consistent with a spine-sheath model, associated with a mildly relativistic flow and a toroidal magnetic field configuration.

3C 84 (NGC 1275)↗
DOE OSTI2020

Intrinsic axion insulating behavior in antiferromagnetic MnBi 6 Te 10

A striking feature of time-reversal symmetry (TRS) protected topological insulators (TIs) is that they are characterized by a half integer quantum Hall effect on the boundary when the surface states are gapped by time-reversal breaking perturbations. While TRS-protected TIs have become increasingly under control, magnetic analogs are still a largely unexplored territory with novel rich structures. In particular, magnetic topological insulators can also host a quantized axion term in the presence of lattice symmetries. Since these symmetries are naturally broken on the boundary, the surface states can develop a gap without external manipulation. In this work, we combine theoretical analysis, density-functional calculations and experimental evidence to reveal intrinsic axion insulating behavior in MnBi 6 Te 10 . Additionally, the quantized axion term arises from the simplest possible mechanism in the antiferromagnetic regime where it is protected by inversion symmetry and the product of a fractional translation and TRS. The anticipated gapping of the Dirac surface state at the edge is subsequently experimentally established using angle resolved photoemission spectroscopy (ARPES). As a result, this system provides the magnetic analog of the simplest TRS-protected TI with a single, gapped Dirac cone at the surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗