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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Overview of the CHarring Ablator Response (CHAR) Code

An overview of the capabilities of the CHarring Ablator Response (CHAR) code is presented. CHAR is a one-, two-, and three-dimensional unstructured continuous Galerkin finite-element heat conduction and ablation solver with both direct and inverse modes. Additionally, CHAR includes a coupled linear thermoelastic solver for determination of internal stresses induced from the temperature field and surface loading. Background on the development process, governing equations, material models, discretization techniques, and numerical methods is provided. Special focus is put on the available boundary conditions including thermochemical ablation and contact interfaces, and example simulations are included. Finally, a discussion of ongoing development efforts is presented.

Amar, Adam J.↗
NASA NTRS2016

Constraining the Sulfur Dioxide Degassing Flux from Turrialba Volcano, Costa Rica Using Unmanned Aerial System Measurements

Observed sulfur dioxide (SO2)mixing ratios onboard unmanned aerial systems (UAS) duringMarch 11-13, 2013 are used to constrain the three-day averaged SO2 degassing flux fromTurrialba volcanowithin a Bayesian inverse modeling framework. A mesoscale model coupled with Lagrangian stochastic particle backward trajectories is used to quantify the source-receptor relationships at very high spatial resolutions (i.e., b1 km). The model shows better performance in reproducing the near-surface meteorological properties and observed SO2 variations when using a first-order closure non-local planetary boundary layer (PBL) scheme. The optimized SO2 degassing fluxes vary from 0.59 +/- 0.37 to 0.83 +/- 0.33 kt d−1 depending on the PBL scheme used. These fluxes are in good agreement with ground-based gas flux measurements, and correspond to corrective scale factors of 8-12 to the posteruptive SO2 degassing rate in the AeroCom emission inventory. The maximum a posteriori solution for the SO2 flux is highly sensitive to the specification of prior and observational errors, and relatively insensitive to the SO2 loss term and temporal averaging of observations. Our results indicate relatively low degassing activity but sustained sulfur emissions from Turrialba volcano to the troposphere during March 2013. This study demonstrates the utility of low-cost small UAS platforms for volcanic gas composition and flux analysis.

Xi, Xin↗
DOE OSTI2022

Effect of emitters on quantum state transfer in coupled cavity arrays

Over the last decade, conditions for perfect state transfer in quantum spin chains have been discovered and their experimental realizations addressed, as have their extensions to more complex geometries of coupled cavity-emitter arrays. In this paper we further consider such studies and situations in which quantum state transfer can occur with high fidelity, even when the cavity-cavity coupling rates and cavity-emitter interaction rates are comparable. This is accomplished through the development and use of a Monte Carlo approach to the inverse eigenvalue problem, which allows the determination of coupling rates which optimize quantum state transfer fidelity and subsequent time evolution of the polariton wave function through exact diagonalization of the resulting Jaynes-Cummings-Hubbard Hamiltonian. The effect of inhomogeneous emitter locations is also evaluated. Furthermore, our key results include the demonstration that our methodology can be used successfully to establish Hamiltonian parameters for high-fidelity state transfer in more general lattice geometries and excitation number sectors, and also a determination of the effects of fluctuations in those parameters about their optimal values.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2003

Coherence Effects in Coupled Optical Resonators

The coherent coupling between optical resonators leads to an effect analogous to lasing without inversion. In addition, lasing thresholds can be substantially decreased through the use of coupled resonators provided they are properly phased.

Smith, David D.↗
DOE OSTI2021

Charge order textures induced by non-linear couplings in a half-doped manganite

Abstract The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground states are stabilized. Here we show that cryogenic scanning transmission electron microscopy (cryo-STEM) enables direct mapping of local symmetries and order at the intra-unit-cell level in the model charge-ordered system Nd 1/2 Sr 1/2 MnO 3 . In addition to imaging the prototypical site-centered charge order, we discover the nanoscale coexistence of an exotic intermediate state which mixes site and bond order and breaks inversion symmetry. We further show that nonlinear coupling of distinct lattice modes controls the selection between competing ground states. The results demonstrate the importance of lattice coupling for understanding and manipulating the character of electronic self-organization and that cryo-STEM can reveal local order in strongly correlated systems at the atomic scale.

42 ENGINEERING↗
DOE OSTI2020

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

Abstract Translation of chirality and asymmetry across structural motifs and length scales plays a fundamental role in nature, enabling unique functionalities in contexts ranging from biological systems to synthetic materials. Here, we introduce a structural chirality transfer across the organic–inorganic interface in two-dimensional hybrid perovskites using appropriate chiral organic cations. The preferred molecular configuration of the chiral spacer cations, R -(+)- or S -(−)-1-(1-naphthyl)ethylammonium and their asymmetric hydrogen-bonding interactions with lead bromide-based layers cause symmetry-breaking helical distortions in the inorganic layers, otherwise absent when employing a racemic mixture of organic spacers. First-principles modeling predicts a substantial bulk Rashba-Dresselhaus spin-splitting in the inorganic-derived conduction band with opposite spin textures between R - and S -hybrids due to the broken inversion symmetry and strong spin-orbit coupling. The ability to break symmetry using chirality transfer from one structural unit to another provides a synthetic design paradigm for emergent properties, including Rashba-Dresselhaus spin-polarization for hybrid perovskite spintronics and related applications.

36 MATERIALS SCIENCE↗
NASA NTRS2016

The Relaxation Matrix for Symmetric Tops with Inversion Symmetry: Line Mixing Effects in the V1 Band of NH3 - II

Line mixing effects have been calculated in the ν1 parallel band of self-broadened NH3. The theoretical approach is an extension of a semi-classical model to symmetric-top molecules with inversion symmetry developed in the companion paper [Q. Ma and C. Boulet, J. Chem. Phys. 144, 224303 (2016)]. This model takes into account line coupling effects and hence enables the calculation of the entire relaxation matrix. A detailed analysis of the various coupling mechanisms is carried out for Q and R inversion doublets. The model has been applied to the calculation of the shape of the Q branch and of some R manifolds for which an obvious signature of line mixing effects has been experimentally demonstrated. Comparisons with measurements show that the present formalism leads to an accurate prediction of the available experimental line shapes. Discrepancies between the experimental and theoretical sets of first order mixing parameters are discussed as well as some extensions of both theory and experiment.

Boulet, C.↗
DOE OSTI2022

Emergence of electric-field-tunable interfacial ferromagnetism in 2D antiferromagnet heterostructures

Van der Waals (vdW) magnet heterostructures have emerged as new platforms to explore exotic magnetic orders and quantum phenomena. Here, we study heterostructures of layered antiferromagnets, CrI 3 and CrCl 3 , with perpendicular and in-plane magnetic anisotropy, respectively. Using magneto-optical Kerr effect microscopy, we demonstrate out-of-plane magnetic order in the CrCl 3 layer proximal to CrI 3 , with ferromagnetic interfacial coupling between the two. Such an interlayer exchange field leads to higher critical temperature than that of either CrI 3 or CrCl 3 alone. We further demonstrate significant electric-field control of the coercivity, attributed to the naturally broken structural inversion symmetry of the heterostructure allowing unprecedented direct coupling between electric field and interfacial magnetism. These findings illustrate the opportunity to explore exotic magnetic phases and engineer spintronic devices in vdW heterostructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Strain‐Driven Stabilization of a Room‐Temperature Chiral Multiferroic with Coupled Ferroaxial and Ferroelectric Order

Noncollinear ferroic materials are sought after as testbeds to explore the intimate connections between topology and symmetry, which result in electronic, optical, and magnetic functionalities not observed in collinear ferroic materials. For example, ferroaxial materials have rotational structural distortions that break mirror symmetry and induce chirality. When ferroaxial order is coupled with ferroelectricity arising from a broken inversion symmetry, it offers the prospect of electric-field-control of the ferroaxial distortions and opens up new tunable functionalities. However, chiral multiferroics, especially ones stable at room temperature, are rare. A strain-stabilized, room-temperature chiral multiferroic phase in single crystals of BaTiS 3 is reported here. Using first-principles calculations, the stabilization of this multiferroic phase having P6 3 space group for biaxial tensile strains exceeding 1.5% applied on the basal ab-plane of the room temperature P6 3 cm phase of BaTiS 3 is predicted. The chiral multiferroic phase is characterized by rotational distortions of TiS 6 octahedra around the long c-axis and polar displacement of Ti atoms along the c-axis. Furthermore, the ferroaxial and ferroelectric distortions and their domains in P6 3 -BaTiS 3 are directly resolved using atomic resolution scanning transmission electron microscopy. Landau-based phenomenological modeling predicts a strong coupling between the ferroelectric and the ferroaxial order making P6 3 -BaTiS 3 an attractive test bed for achieving electric-field-control of chirality.

Chalcogenide↗
NASA NTRS1982

Free vibration analysis of coupled fluid-structure systems

An efficient numerical technique for the eigenvalue solution in the free vibration analysis of compressible fluid-structure coupled systems is presented. The fluid is assumed to be compressible in nature and the incompressible problem is only a special case of the present generalized algorithm. A natural frequency analysis of the structure in the absence of any fluid is achieved by a combined Sturm sequence and inverse iteration technique that computes only the required eigenvalues and vectors. A special inverse iteration scheme is then developed for the coupled system that uses the computed eigenvalues as starting iteration values for convergence. Numerical results obtained by solving a number of standard test cases indicate the pattern of root convergence corresponding to various simplifying assumptions.

Gupta, K. K.↗
DOE OSTI2021

Dynamic Symmetry Breaking in Chiral Magnetic Systems

The Dzyaloshinskii–Moriya interaction (DMI) in magnetic systems stabilizes spin textures with preferred chirality, applicable to next-generation memory and computing architectures. In perpendicularly magnetized heavy-metal/ferromagnet films, the interfacial DMI originating from structural inversion asymmetry and strong spin-orbit coupling favors chiral Néel-type domain walls (DWs) whose energetics and mobility remain at issue. Thus, a new effect is characterized in which domains expand unidirectionally in response to a combination of out-of-plane and in-plane magnetic fields, with the growth direction controlled by the in-plane field strength. These growth directionalities and symmetries with applied fields cannot be understood from static treatments alone. The authors theoretically demonstrate that perpendicular field torques stabilize steady-state magnetization profiles highly asymmetric in elastic energy, resulting in a dynamic symmetry breaking consistent with the experimental findings. This phenomenon sheds light on the mechanisms governing the dynamics of Néel-type DWs and expands the utility of field-driven DW motion to probe and control chiral DWs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides

Chiral organic building blocks can be incorporated into hybrid organic-inorganic metal-halide crystalline semiconductors so as to control and impact the interconversion between light, charge, and spin. Here, we report a series of hybrid antimony and bismuth halide materials of the general formula MBA 4 B 2 X 10 (B = Sb 3+ , Bi 3+ ; X = Br - , I - ) and study how chiral symmetry breaking imposed by the templating organic chiral methylbenzylammonium (MBA) cations induces symmetry breaking within the inorganic sublattice and leads to a unique spin-texture. The chiral MBA cations introduce two structural modifications to the metal-halide sublattice that consists of isolated edge-sharing dimers of B 2 X 10 octahedra: (1) the dimers have a chiral spatial arrangement with respect to one another and (2) there is an asymmetric distortion of the two subunits within the individual dimers with a higher distortion caused by strong stereochemical activity of the Sb 5s 2 lone pair electrons. The structural distortions and chiral arrangement result in circular dichroism (CD) at the band edge of the inorganic framework with dissymmetry factors in the range of 10 -4 . Chiral spin-splitting of the inorganic states, caused by breaking of the inversion symmetry and large spin-orbit coupling, is studied via density functional theory (DFT), and a multiband effective mass theory was developed that links the DFT-derived spin-splitting of helical character (i.e., spin expectation value not perpendicular to the crystal momentum) to the observed CD. Furthermore, we also find broad red photoluminescence from the MBA 4 Sb 2 Br 10 compounds, which we attribute to self-trapped excitonic emission driven by the large distortion due to the lone pair expression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Every-other-layer dipolar excitons in a spin-valley locked superlattice

Monolayer semiconducting transition metal dichalcogenides possess broken inversion symmetry and strong spin-orbit coupling, leading to a unique spin-valley locking effect. In 2H stacked pristine multilayers, spin-valley locking yields an electronic superlattice structure, where alternating layers correspond to barriers and quantum wells depending on the spin-valley indices. Here, in this work, we show that the spin-valley locked superlattice hosts a kind of dipolar exciton with the electron and hole constituents separated in an every-other-layer configuration: that is, either in two even or two odd layers. Such excitons become optically bright via hybridization with intralayer excitons. This effect is also manifested by the presence of multiple anti-crossing patterns in the reflectance spectra, as the dipolar exciton is tuned through the intralayer resonance by an electric field. The reflectance spectra further reveal an excited state orbital of the every-other-layer exciton, pointing to a sizable binding energy in the same order of magnitude as the intralayer exciton. As layer thickness increases, the dipolar exciton can form a one-dimensional Bose–Hubbard chain displaying layer number-dependent fine spectroscopy structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Weak magnetic field-dependent photoluminescence properties of lead bromide perovskites

The strong spin–orbit coupling (SOC) in lead halide perovskites, when inversion symmetry is lifted, has provided opportunities for investigating the Rashba effect in these systems. Moreover, the strong orbital moment, which, in turn, impacts the spin-pair in singlet and triplet electronic states, plays a significant role in enhancing the optoelectronic properties in the presence of external magnetic fields in lead halide perovskites. Here, we investigate the effect of weak magnetic fields (<1 T) on the photoluminescence (PL) properties of CsPbBr 3 nanocrystals with and without Ruddlesden–Popper (RP) faults and single crystals of CH 3 NH 3 PbBr 3 . Along with an enhancement in the PL intensity as a function of an external magnetic field, which is observed in both lead bromide perovskites, the PL emission red-shifts in CsPbBr 3 nanocrystals. Density-functional theory calculations of the electronic band-edge in CsPbBr 3 show almost no change in the energy gap as a function of the external magnetic field. The experimental results, thus, suggest the role of mixing of the triplet and singlet excitonic states under weak magnetic fields. This is further deduced from an enhancement in PL lifetimes as a function of the field in CsPbBr 3 ⁠. In CH 3 NH 3 PbBr 3⁠ , an increase in PL intensity is observed under weak magnetic fields; however, no changes in the peak energy or PL lifetimes are observed. The internal magnetic fields due to SOC are characterized for all three samples and found to be the highest for CsPbBr 3 nanocrystals with RP faults.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Promises and technological prospects of two-dimensional Rashba materials

The Rashba spin–orbit coupling effect, primarily arising from structural-inversion asymmetry in periodic crystals, has garnered considerable attention due to its tunability and potential applications in spintronics. Its capability to manipulate electron spin without an external magnetic field opens new avenues for spintronic device design, particularly in semiconductor technology. Within this framework, 2D Rashba materials hold special interest due to their inherent characteristics, which facilitate miniaturization and engineering capabilities. In this Perspective article, we provide an overview of recent advancements in the research of 2D Rashba materials, aiming to offer a comprehensive understanding of the diverse manifestations and multifaceted implications of the Rashba effect in material science. Rather than merely presenting a list of materials, our approach involves synthesizing various viewpoints, assessing current trends, and addressing challenges within the field. Our objective is to bridge the gap between fundamental research and practical applications by correlating each material with the necessary advancements required to translate theoretical concepts into tangible technologies. Furthermore, we highlight promising avenues for future research and development, drawing from insights gleaned from the current state of the field.

Physics↗
DOE OSTI2021

Metabolomic profiles are reflective of hypoxia-induced insulin resistance during exercise in healthy young adult males

Hypoxia-induced insulin resistance appears to suppress exogenous glucose oxidation during metabolically matched aerobic exercise during acute (<8 h) high-altitude (HA) exposure. However, a better understanding of this metabolic dysregulation is needed to identify interventions to mitigate these effects. The objective of this study was to determine if differences in metabolomic profiles during exercise at sea level (SL) and HA are reflective of hypoxia-induced insulin resistance. Native lowlanders ( n = 8 males) consumed 145 g (1.8 g/min) of glucose while performing 80-min of metabolically matched treadmill exercise at SL (757 mmHg) and HA (460 mmHg) after 5-h exposure. Exogenous glucose oxidation and glucose turnover were determined using indirect calorimetry and dual tracer technique ([ 13 C]glucose and [6,6- 2 H 2 ]glucose). Metabolite profiles were analyzed in serum as change (Δ), calculated by subtracting postprandial/exercised state SL (ΔSL) and HA (ΔHA) from fasted, rested conditions at SL. Compared with SL, exogenous glucose oxidation, glucose rate of disappearance, and glucose metabolic clearance rate (MCR) were lower ( P < 0.05) during exercise at HA. One hundred and eighteen metabolites differed between ΔSL and ΔHA ( P < 0.05, Q < 0.10). Differences in metabolites indicated increased glycolysis, tricarboxylic acid cycle, amino acid catabolism, oxidative stress, and fatty acid storage, and decreased fatty acid mobilization for ΔHA. Branched-chain amino acids and oxidative stress metabolites, Δ3-methyl-2-oxobutyrate ( r = -0.738) and Δγ-glutamylalanine ( r = -0.810), were inversely associated ( P < 0.05) with Δexogenous glucose oxidation. Δ3-Hydroxyisobutyrate ( r = -0.762) and Δ2-hydroxybutyrate/2-hydroxyisobutyrate ( r = -0.738) were inversely associated ( P < 0.05) with glucose MCR. Coupling global metabolomics and glucose kinetic data suggest that the underlying cause for diminished exogenous glucose oxidative capacity during aerobic exercise is acute hypoxia-mediated peripheral insulin resistance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Multi-frequency General Relativistic Radiation-hydrodynamics with M 1 Closure

We report on recent upgrades to our general relativistic radiation-magnetohydrodynamics code, Cosmos++ , which expands the two-moment, M 1 , radiation treatment from gray to multi-frequency transport, including Doppler and gravitational frequency shifts. The solver accommodates either photon (Bose–Einstein) or neutrino (Fermi–Dirac) statistical distribution functions with absorption, emission, and elastic scattering processes. An implicit scheme is implemented to simultaneously solve the primitive inversion problem together with the radiation–matter coupling source terms, providing stability over a broad range of opacities and optical depths where the interaction terms can be stiff. We discuss our formulations and numerical methods, and validate our methods against a wide variety of test problems spanning optically thin to thick regimes in flat, weakly curved, and strongly curved spacetimes.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Radiative transitions involving the (2p2)(3 Pe) metastable autodetaching of H(-)

The absorption coefficient for the free-bound transition H (ls) + e(-)+ h omega yields H(-)(2 sq p,(3)P(e)) is calculated (together with the differential emission rate for the inverse process) using ls - 2s - 2p close coupling continuum wave functions and a Hylleraas bound state wave function. A maximum in the absorption and emission spectra is found to occur at a photon wavelength of 1219.5 A, which is 2 A closer to the Lyman alpha line than predicted by the calculations of Drake, and is in closer agreement with the stellar absorption feature identified by Heap and Stecher. The free-bound absorption process appears to be a significant source of continuous ultraviolet opacity.

Jacobs, V. L.↗