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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 OSTI2021

Multiscale thermal properties prediction in the Multiphysics Object Oriented Simulation Environment (MOOSE) via a general Boltzmann solver [Poster]

The project objectives were: (1) Engineering-scale fuel performance modeling relies on accurate thermal properties; (2) Thermal properties are inherently multi-scale, arising from atomistic processes and interactions with a material’s microstructure; (3) Heat transport in solids via conduction occurs through transport and scattering of electrons and phonons; (4) Use the Boltzmann transport equation (BTE) to predict the macroscopic behavior of a materials system in terms of the microscopic dynamics of its heat carriers; and (5) This project establishes a new MOOSE (Multiphysics Object Oriented Simulation Environment) module, Boltzmann, dedicated to phonon and thermal electron transport.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phonon thermal Hall effect in a metallic spin ice

It has become common knowledge that phonons can generate thermal Hall effect in a wide variety of materials, although the underlying mechanism is still controversial. We study longitudinal κ xx and transverse κ xy thermal conductivity in Pr 2 Ir 2 O 7 , which is a metallic analog of spin ice. Despite the presence of mobile charge carriers, we find that both κ xx and κ xy are dominated by phonons. A T/H scaling of κ xx unambiguously reveals that longitudinal heat current is substantially impeded by resonant scattering of phonons on paramagnetic spins. Upon cooling, the resonant scattering is strongly affected by a development of spin ice correlation and κ xx deviates from the scaling in an anisotropic way with respect to field directions. Strikingly, a set of the κ xx and κ xy data clearly shows that κ xy correlates with κ xx in its response to magnetic field including a success of the T/H scaling and its failure at low temperature. This remarkable correlation provides solid evidence that an indispensable role is played by spin-phonon scattering not only for hindering the longitudinal heat conduction, but also for generating the transverse response.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Interfacial Momentum Matching for Ohmic Van Der Waals Contact Construction

The difficulty of achieving ohmic contacts is a long-standing challenge for the development and integration of devices based on 2D materials, due to the large mismatch between their electronic properties and those of both traditional metal-based and van der Waals (vdWs) electrodes. Research has focused primarily on the electronic energy band alignment, while the effects of momentum mismatch on carrier transport across the vdWs gaps are largely neglected. Graphene-silicon junctions are utilized to demonstrate that electron momentum distribution can dominate the electronic properties of vdWs contacts. By judiciously introducing scattering centers at the interface that provide additional momentum to compensate the momentum mismatch, the junction conductivity is enhanced by more than three orders of magnitude, enabling the formation of high-quality ohmic contacts. The study establishes the framework for the design of high-performance ohmic vdWs contacts based on both energy and momentum matching, which can facilitate efficient heterogeneous integration of 2D–3D systems and the development of post-CMOS architectures.

2D-3D integration↗
NASA NTRS1991

Few millimeter precision for baselines in the California Permanent GPS Geodetic Array

Geodetic measurements with Rogue GPS receivers from sites in the California Permanent GPS geodetic Array (PGGA) have been analyzed using the GIPSY orbit-determination and baseline-estimation software. Based on an unbiased selection of 23 daily measurements spanning 8 months, the LF contributions to the long-term repeatabilities of baseline measurements are approximately 5, 3, and 8 mm for the east, north, and vertical components. Short-term contributions to the long-term repeatabilities were evaluated by examining data from the week of October 21, 1990, which showed the lowest short-term scatter. For this week, daily repeatabilities of 2-3 mm in the horizontal and 4 mm in the vertical have been achieved for the 172-km JPL-Pinyon baseline, consistent with carrier phase date noise of about 6 mm. High quality (less than about 5 mm) repeatabilities have been achieved for all components of the other baselines as well.

Lindqwister, Ulf J.↗
DOE OSTI2025

Beyond-Hubbard Pairing in a Cuprate Ladder

The Hubbard model is believed to capture the essential physics of cuprate superconductors. However, recent theoretical studies suggest that it fails to reproduce a robust and homogeneous superconducting ground state. Here, using resonant inelastic x-ray scattering and density matrix renormalization group calculations, we show that magnetic excitations in the prototypical cuprate ladder Sr 14 Cu 24 O 41 are inconsistent with those of a simple Hubbard model. The magnetic response of hole carriers, contributing to an emergent branch of spin-flip excitations, is strongly suppressed. This effect is the consequence of strong d -wavelike pairing, enhanced by nearly an order of magnitude through a large nearest-neighbor attractive interaction and persisting up to at least 260 K. The close connection between the physics of cuprate ladders and that of the two-dimensional compounds suggests that such an enhanced hole pairing may be a universal feature of superconducting cuprates. Published by the American Physical Society 2025

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin singlet and quasiparticle excitations in cuprate superconductors

We followed step by step the transition from an antiferromagnetic (AFM) Mott insulator to a superconducting (SC) metal in the Bi 2 Sr 2 CaCu 2 O 8 + δ (Bi-2212) cuprate using electronic Raman scattering spectroscopy. This was achieved by tracking the doping dependence of the spin singlet excitation (SSE) originating from the AFM Mott insulator, the normal-state quasiparticle excitation related to the mobile charge carriers, and the Bogoliubov quasiparticles related to the SC gap. We show that the signature of the pseudogap phase which develops during this transition can be interpreted as the blocking of charge carriers by the enhancement of the AFM correlations as the temperature drops. We find that the energy scale of the pseudogap, Δ pg (p), closely follows that of the SSE, Δ sse (p) with doping p. The quasiparticle lifetime considerably increases with doping when the pseudogap collapses. We reveal that the maximum amplitude of the SC gap Δ$^{ma}_{sc}$ and the SC transition temperature T c are linked in an extended range of doping, such as Δ$^{ma}_{sc}$(p)∝Δ sse (p)T c (p). This relation suggests that the AFM correlations play a key role in the mechanism of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Predicting Deposition Rate and Closing the Loop on Aerosol Jet Printing with In‐Line Light Scattering Measurements

Aerosol jet printing is a compelling noncontact, digital manufacturing technology for flexible, hybrid, and conformal electronics, but batch‐to‐batch variability and process drift inhibit systematic study and translation to production environments. Emerging measurement techniques for the aerosol volume fraction, a key parameter governing deposition rate, have shown promise for real‐time response, including a recent demonstration of human‐in‐the‐loop control. By integrating improved light scattering measurements with custom software, a robust environment for real‐time monitoring is established and fully automated closed‐loop control over the deposition rate during printing is enabled. The physical basis for scattering measurements as a feedback source is examined and the quantitative insight this provides for ink development and fundamental process studies is highlighted. Three candidate process variables for closed‐loop control, namely the atomizer voltage, carrier gas flow rate, and print speed, are then evaluated. The atomizer voltage demonstrates the best extended duration validity because it addresses atomization variability directly, but carrier gas flow rate and print speed provide faster and more deterministic responses. This methodology is then demonstrated for electrical properties using a silver nanoparticle ink, maintaining 98% of printed patterns within 10% of the mean resistance value over 3 h of printing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-order ( N = 4–6) multiphoton absorption and mid-infrared Kerr nonlinearity in GaP, ZnSe, GaSe, and ZGP crystals

We report a study of high-order multiphoton absorption, nonlinear refraction, and their anisotropy in four notable mid-infrared χ (2) crystals: GaP, ZnSe, GaSe, and ZGP using femtosecond pulses at 2.35 μm with peak intensity in excess of 200 GW/cm 2 . We found that the nonlinear absorption obeys a perturbation model with multiphoton absorption (MPA) orders from N = 4–6, in agreement with the bandgaps of the crystals. A study of the role of free carrier absorption, performed by changing the pulse duration from 30 to 70 fs while maintaining a constant peak intensity, showed that, at our intensity levels, free carriers generated during the MPA process absorb much more strongly than would be expected from their known linear absorption cross section. Possible mechanisms for this anomalous behavior are high-field effects, such as intravalley scattering in the conduction band and absorption to higher lying bands. Nonlinear refractive indices were measured using (i) closed aperture Z-scan and (ii) spectral broadening due to self-phase modulation, both methods agreeing with each other.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Light-Induced Charge Order Mode in a Metastable Cuprate Ladder

We report the observation of an emergent charge order mode in the optically excited cuprate ladder Sr 14⁢ Cu 24⁢ O 41 . Near-infrared light in the ladder plane drives a symmetry-protected electronic metastable state together with a partial melting of the equilibrium charge order. Our time-resolved resonant inelastic x-ray scattering measurements at the upper Hubbard band reveal a collective excitation dispersing from the charge order wave vector up to 0.8 eV with a slope on the order of the quasiparticle velocity. These findings reveal a regime where correlated carriers acquire itinerant character at finite momentum, and charge order becomes dynamically fluctuating, offering a platform to explore light-induced pairing instabilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1982

Propagation of wide bandwidth signals through strongly turbulent ionized media

Analytic and numerical techniques are presented which directly address the problem of propagation of wide bandwidth signals through random ionized media. This work is applicable to the problems of satellite communication and space based radar observation through a disturbed ionospheric propagation channel that would result from a high altitude chemical release or nuclear detonation. An analytic solution is presented for the two-position, two-frequency mutual coherence function for spherical wave propagation in the strong scattering limit. This solution is used to derive simple expressions for the power impulse response function and to determine its relationship to the important parameters of decorrelation distance and coherence bandwidth which describe the disturbed propagation channel. Results for mean time delay and time delay jitter are presented and compared to direct simulation results and to other theoretical calculations. A numerical/analytical solution to the parabolic wave equation is presented in the form of a multiple phase-screen (MPS) propagation simulation. In this very general solution technique, the random medium is divided into a finite number of layers. The field fluctuation through each layer is obtained by replacing the layer by a centrally located thin phase-screen, whose statistical properties are determined from the statistics of the electron-density irregularities. The waveform then propagates from phase-screen to phase-screen via an exact solution to the Fresnel-Kirchnoff equation. For wide bandwidth waveforms, numerical solutions are obtained at a number of discrete frequencies centered about the carrier and then time-domain solutions are obtained by Fourier transform techniques. Detailed results are presented for a number of interesting cases including propagation of a 20 MHz bandwidth signal through a finite barium cloud at a carrier frequency of 100 MHz. One of the major uses of the MPS propagation simulation has been to provide realizations of the received signal after propagation through a disturbed channel. The MPS simulation obtains a general solution of the parabolic wave equation under both weak and strong scattering conditions. A second technique to directly obtain realizations of wide bandwidth waveforms is presented here. This technique is limited to the case of strong scattering but requires only a fraction of the computer resources needed for MPS signal generation. Detailed comparisons of the two signal generation techniques are presented.

Random Media↗
DOE OSTI2022

Interwoven atypical quantum states in CeLiBi 2

Here we report the discovery of CeLiBi 2 , the first example of a material in the tetragonal CeTX 2 ( T = transition metal; X = pnictogen) family wherein an alkali cation replaces the typical transition metal. Magnetic susceptibility and neutron powder diffraction measurements are consistent with a crystal-field Γ 6 ground-state Kramers doublet that orders antiferromagnetically below T N = 3.4 K with an incommensurate propagation wave vector k = ( 0, 0.0724(4), 0.5) that generates a nanometric modulation of the magnetic structure. The best model of the ordered state is an elliptical cycloid with Ce moments primarily residing in the ab plane. This is highly unusual, as all other Γ 6 CeTX 2 members order ferromagnetically. Further, we observe an atypical hard-axis metamagnetic transition at 2 T in magnetostriction, magnetization, and resistivity measurements. CeLiBi 2 is a rare example of a highly conductive material with dominant skew scattering leading to a large anomalous Hall effect. Quantum oscillations with five frequencies arise in magnetostriction and magnetic susceptibility data to T = 30 K and μ 0 H = 55 T, which indicate small Fermi pockets of light carriers with effective masses as low as 0.07 m e . Density functional theory calculations indicate that square-net Dirac-like Bi-p bands are responsible for these ultralight carriers. Together, our results show that CeLiBi 2 enables multiple atypical magnetic and electronic properties in a single clean material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Orbital and spin character of doped carriers in infinite-layer nickelates

The recent discovery of superconductivity in Nd1-xSrxNiO2 has drawn significant attention in the field. A key open question regards the evolution of the electronic structure with respect to hole doping. Here we exploit x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) to probe the doping-dependent electronic structure of Nd1-xSrxNiO2. Upon doping, a high-energy feature in Ni L3-edge XAS develops in addition to the main absorption peak, while XAS at the O K-, Nd M3- and Nd M5-edge exhibits a much weaker response. This implies that doped holes are mainly introduced into Ni 3d states. By comparing our data to atomic multiplet calculations including D4h crystal field, the doping-induced feature in Ni L3-edge XAS is consistent with a d8 spin-singlet state in which doped holes reside in the 3dx2-y2 orbitals. This is further supported by the softening of RIXS orbital excitations due to doping, corroborating with the Fermi level shift associated with increasing holes in the Ni 3dx2-y2 orbital.

2-dimensional systems↗
DOE OSTI2020

Electron-phonon drag enhancement of transport properties from a fully coupled ab initio Boltzmann formalism

We present a combined treatment of the nonequilibrium dynamics and transport of electrons and phonons by carrying out ab initio calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the presence of mutual drag between the two carriers causes the thermopower to be enhanced and dominated by the transport of phonons, rather than electrons as in the traditional semiconductor picture. Drag also strongly boosts the intrinsic electron mobility, thermal conductivity and the Lorenz number. Impurity scattering is seen to suppress the drag enhancement of the thermal and electrical conductivities, while having weak effects on the enhancement of the Lorenz number and thermopower. We demonstrate these effects in n-doped 3C-SiC at room temperature, and explain their origins. This work establishes the roles of microscopic scattering mechanisms in the emergence of strong drag effects in the transport of the interacting electron-phonon gas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Process Research On Polycrystalline Silicon Material (PROPSM)

The performance-limiting mechanisms in large-grain (greater than 1 to 2 mm in diameter) polycrystalline silicon solar cells were investigated by fabricating a matrix of 4 sq cm solar cells of various thickness from 10 cm x 10 cm polycrystalline silicon wafers of several bulk resistivities. Analysis of the illuminated I-V characteristics of these cells suggests that bulk recombination is the dominant factor limiting the short-circuit current. The average open-circuit voltage of the polycrystalline solar cells is 30 to 70 mV lower than that of co-processed single-crystal cells; the fill-factor is comparable. Both open-circuit voltage and fill-factor of the polycrystalline cells have substantial scatter that is not related to either thickness or resistivity. This implies that these characteristics are sensitive to an additional mechanism that is probably spatial in nature. A damage-gettering heat-treatment improved the minority-carrier diffusion length in low lifetime polycrystalline silicon, however, extended high temperature heat-treatment degraded the lifetime.

Culik, J. S.↗
DOE OSTI2020

Bromine Incorporation and Suppressed Cation Rotation in Mixed-Halide Perovskites

Engineering the composition of perovskite active layers has been critical in increasing the efficiency of perovskite solar cells (PSCs) to more than 25% in the latest reports. Partial substitutions of the monovalent cation and the halogen have been adopted in the highest-performing devices, but the precise role of bromine incorporation remains incompletely explained. Here we use quasi-elastic neutron scattering (QENS) to study, as a function of the degree of bromine incorporation, the dynamics of organic cations in triple-cation lead mixed-halide perovskites. We find that the inclusion of bromine suppresses low-energy rotations of formamidinium (FA), and we find that inhibiting FA rotation correlates with a longer-lived carrier lifetime. When the fraction of bromine approaches 0.15 on the halogen site—a composition used extensively in the PSC literature—the fraction of actively rotating FA molecules is minimized: indeed, the fraction of rotating FA is suppressed by more than 25% compared to the bromine-free perovskite.

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

Role of aggregates and microstructure of mixed-ionic–electronic-conductors on charge transport in electrochemical transistors

Synthetic efforts have delivered a library of organic mixed ionic–electronic conductors (OMIECs) with high performance in electrochemical transistors. The most promising materials are redox-active conjugated polymers with hydrophilic side chains that reach high transconductances in aqueous electrolytes due to volumetric electrochemical charging. Current approaches to improve transconductance and device stability focus mostly on materials chemistry including backbone and side chain design. However, other parameters such as the initial microstructure and microstructural rearrangements during electrochemical charging are equally important and are influenced by backbone and side chain chemistry. In this study, we employ a polymer system to investigate the fundamental electrochemical charging mechanisms of OMIECs. We couple in situ electronic charge transport measurements and spectroelectrochemistry with ex situ X-ray scattering electrochemical charging experiments and find that polymer chains planarize during electrochemical charging. Our work shows that the most effective conductivity modulation is related to electrochemical accessibility of well-ordered, interconnected aggregates that host high mobility electronic charge carriers. Electrochemical stress cycling induces microstructural changes, but we find that these aggregates can largely maintain order, providing insights on the structural stability and reversibility of electrochemical charging in these systems. Finally, this work shows the importance of material design for creating OMIECs that undergo structural rearrangements to accommodate ions and electronic charge carriers during which percolating networks are formed for efficient electronic charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultrafast Symmetry Control in Photoexcited Quantum Dots

Symmetry control is essential for realizing unconventional properties, such as ferroelectricity, nonlinear optical responses, and complex topological order, thus it holds promise for the design of emerging quantum and photonic systems. Nevertheless, fast and reversible control of symmetry in materials remains a challenge, especially for nanoscale systems. Here, reversible symmetry changes are unveiled in colloidal lead chalcogenide quantum dots on picosecond timescales. Using a combination of ultrafast electron diffraction and total X-ray scattering, in conjunction with atomic-scale structural modeling and first-principles calculations, it is revealed that symmetry-broken lead sulfide quantum dots restore to a centrosymmetric phase upon photoexcitation. The symmetry restoration is driven by photoexcited electronic carriers, which suppress lead off-centering for about 100 ps. Furthermore, the change in symmetry is closely correlated with the electronic properties, and the bandgap transiently red-shifts in the symmetry-restored quantum dots. Overall, this study elucidates reversible symmetry changes in colloidal quantum dots, and more broadly defines a new methodology to optically control symmetry in nanoscale systems on ultrafast timescales.

36 MATERIALS SCIENCE↗