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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Out-of-equilibrium charge redistribution in a copper-oxide based superconductor by time-resolved X-ray photoelectron spectroscopy

Charge-transfer excitations are of paramount importance for understanding the electronic structure of copper-oxide based high-temperature superconductors. In this study, we investigate the response of a Bi 2 Sr 2 CaCu 2 O 8+δ crystal to the charge redistribution induced by an infrared ultrashort pulse. Element-selective time-resolved core-level photoelectron spectroscopy with a high energy resolution allows disentangling the dynamics of oxygen ions with different coordination and bonds thanks to their different chemical shifts. Our experiment shows that the O 1s component arising from the Cu–O planes is significantly perturbed by the infrared light pulse. Conversely, the apical oxygen, also coordinated with Sr ions in the Sr-O planes, remains unaffected. This result highlights the peculiar behavior of the electronic structure of the Cu–O planes. It also unlocks the way to study the out-of-equilibrium electronic structure of copper-oxide-based high-temperature superconductors by identifying the O 1s core-level emission originating from the oxygen ions in the Cu–O planes. This ability could be critical to gain information about the strongly-correlated electron ultrafast dynamical mechanisms in the Cu–O plane in the normal and superconducting phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Direct Observation of Tungsten Oxidation Studied by In Situ Environmental TEM

In this study, in situ environmental transmission electron microscopy (ETEM) was applied, for the first time, to investigate the thermal oxidation of a pristine and a self-ion irradiated polycrystalline tungsten, using a MEMS-based gas cell at 500 oC to 900 oC in a 1 bar 2%O2/N2 gas mixture. By tracking the dynamic evolution of the tungsten oxide scale as it initiates, grows, and sublimates during a consecutive thermal oxidation experiment, we observed two distinctive tungsten oxide microstructure – one nanocrystalline o-WO3 scale grown on W{27-1 } and W{1-1 8} and another o-WO3 scale exhibits a novel highly textured nanostructure. While the two oxide microstructures shared a similar thickness of ~200 nm after 40-minute early-stage oxidation, the nanocrystalline scale on the W{27-1 } grew much more rapidly at 800 oC than the highly textured oxide at a higher temperature of 900 oC. This suggests both the microstructure of these tungsten oxide scales as well as their oxidation kinetics are highly sensitive to the tungsten surface orientation, and such correlations also change dynamically in the course of oxidation. We also discuss the tungsten oxidation mechanism, the effects of the TEM foil thickness, and the focused ion beam (FIB) Ga+ damage on in situ ETEM oxidation.

In situ ETEM, Tungsten, Thermal oxidation, Orienta↗
DOE OSTI2016

Interfaces in polymer nanocomposites – An NMR study

Nuclear Magnetic Resonance (NMR) is applied for the investigation of polymer nanocomposites. Solid-state NMR is applied to study the modification steps to compatibilize layered double hydroxides with non-polar polymers. {sup 1}H relaxation NMR gives insight on the polymer dynamics over a wide range of correlation times. For the polymer chain dynamics the transverse relaxation time T{sub 2} is most suited. In this presentation we report on two applications of T{sub 2} measurements under external mechanical stress. In a low-field system relaxation NMR studies are performed in-situ under uniaxial stress. High-temperature experiments in a Couette cell permit the investigation of the polymer dynamics in the melt under shear flow.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2004

Feature-Identification and Data-Compression Software

A report discusses the continuing development of Windows Interface for Nominal Displacement Selection (WINDS), a computer program for automated analysis of images of the Sun and planets acquired by scientific instruments aboard spacecraft. WINDS is intended to afford capabilities for identification of features, measurement of displacements and velocities, analysis of terrain and of atmospheres, and synthesis of animation sequences of images of terrains and atmospheres from small sets of samples by use of velocity-based interpolation. A major element of WINDS will be a nonlinear correlator capable of tracking small features in complex image sequences. For dynamic image sequences, the correlator will enable compression of data by factors >100. In processing image data, WINDS will take account of such factors as texture in image data, rotation of features during measurement intervals, effects of viewing and solar illumination angles, and vertical structures of atmospheres. WINDS will also take account of positions, aiming directions, and fields of view of cameras to determine three-dimensional feature structures by use of triangulation and stereoscopic analysis techniques.

Jong, Eric De↗
DOE OSTI2024

Witnessing Entanglement and Quantum Correlations in Condensed Matter: A Review

The detection and certification of entanglement and quantum correlations in materials is of fundamental and far-reaching importance, and has seen significant recent progress. It impacts both the understanding of the basic science of quantum many-body phenomena as well as the identification of systems suitable for novel technologies. Frameworks suitable to condensed matter that connect measurements to entanglement and coherence have been developed in the context of quantum information theory. These take the form of entanglement witnesses and quantum correlation measures. Here, the underlying theory of these quantities, their relation to condensed matter experimental techniques, and their application to real materials are comprehensively reviewed. In addition, their usage in, e.g., protocols, the relative advantages and disadvantages of witnesses and measures, and future prospects in, e.g., correlated electrons, entanglement dynamics, and entangled spectroscopic probes, are presented. Consideration is given to the interdisciplinary nature of this emerging research and substantial ongoing progress by providing an accessible and practical treatment from fundamentals to application. Particular emphasis is placed on quantities accessible to collective measurements, including by susceptibility and spectroscopic techniques. This includes the magnetic susceptibility witness, one-tangle, concurrence and two-tangle, two-site quantum discord, and quantum coherence measures such as the quantum Fisher information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the “Classical Wigner” approximation. Here, we show that the further approximation of this “Matsubara dynamics” gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD). We show that CMD is a mean-field approximation to Matsubara dynamics, obtained by discarding (classical) fluctuations around the centroid, and that RPMD is the result of discarding a term in the Matsubara Liouvillian which shifts the frequencies of these fluctuations. These findings are consistent with previous numerical results and give explicit formulae for the terms that CMD and RPMD leave out.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Mechanism of low-frequency discrete acoustic emission during intermittent creep of aluminum alloy

A correlation between the dynamics of deformation bands and the discrete acoustic emission during the intermittent creep of the AlMg{sub 6} alloy using a high-speed video recording with a time resolution to 50 μs has been studied. A trigger of a macroscopic deformation step in the creep curve is the nucleation and the broadening of the primary deformation band that generates a characteristic acoustic emission signal with duration of several milliseconds. The results confirm the mechanism of generating an acoustic emission signal related to the cooperative dislocations outcrop on the specimen external surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ultrafast laser-induced spin–lattice dynamics in the van der Waals antiferromagnet CoPS 3

CoPS 3 stands out in the family of the van der Waals antiferromagnets XPS 3 (X = Mn, Ni, Fe, and Co) due to the unquenched orbital momentum of the magnetic Co 2+ ions, which is known to facilitate the coupling of spins to both electromagnetic waves and lattice vibrations. Here, using a time-resolved magneto-optical pump–probe technique, we experimentally study the ultrafast laser-induced dynamics of mutually correlated spins and lattice. It is shown that a femtosecond laser pulse acts as an ultrafast heater and, thus, results in the melting of the antiferromagnetic order. At the same time, the resonant pumping of the 4 T 1g → 4 T 2g electronic transition in Co 2+ ions effectively changes their orbital momentum, giving rise to a mechanical force that moves the ions in the direction parallel to the orientation of their spins, thus generating a coherent B g phonon mode at the frequency of about 4.7 THz.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

On the use of vibronic coherence to identify reaction coordinates for ultrafast excited-state dynamics of transition metal-based chromophores

In this study, the question of whether one can use information from quantum coherence as a means of identifying vibrational degrees of freedom that are active along an excited-state reaction coordinate is discussed. Specifically, we are exploring the notion of whether quantum oscillations observed in single-wavelength kinetics data exhibiting coherence dephasing times that are intermediate between that expected for either pure electronic or pure vibrational dephasing are vibronic in nature and therefore may be coupled to electronic state-to-state evolution. In the case of a previously published Fe(ιι) polypyridyl complex, coherences observed subsequent to 1 A 1 → 1 MLCT excitation were linked to large-amplitude motion of a portion of the ligand framework; dephasing times on the order of 200–300 fs suggested that these degrees of freedom could be associated with ultrafast (~100 fs) conversion from the initially formed MLCT excited state to lower-energy, metal-centered ligand-field excited state(s) of the compound. Incorporation of an electronically benign but sterically restrictive Cu(ι) ion into the superstructure designed to interfere with this motion yielded a compound exhibiting a ~25-fold increase in the compound’s MLCT lifetime, a result that was interpreted as confirmation of the initial hypothesis. However, new data acquired on a different chemical system – Cr(acac') 3 (where acac' represents various derivatives of acetylacetonate) – yielded results that call into question this same hypothesis. Coherences observed subsequent to 4 A 2 → 4 T 2 ligand-field excitation on a series of molecules implicated similar vibrational degrees of freedom across the series, but exhibited dephasing times ranging from 340 fs to 2.5 ps without any clear correlation to the dynamics of excited-state evolution in the system. Taken together, the results obtained on both of these chemical platforms suggest that while identification of coherences can indeed point to degrees of freedom that should be considered as candidate modes for defining reaction trajectories, our understanding of the factors that determine the interplay across coherences, dephasing times, and electronic and geometric structure is insufficient at the present time to view this parameter as a robust metric for differentiating active versus spectator modes for ultrafast dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Influence of Silane Coupling Agents on Filler Network Structure and Stress-Induced Particle Rearrangement in Elastomer Nanocomposites

Filled rubber materials are key in many technologies having broad impact on the economy and sustainability, the most obvious being tire technology. Adding filler dramatically improves the strength of rubber by reinforcement and tailoring the type of filler and the chemistry of the interface between filler and rubber matrix is important for optimizing performance metrics such as fuel efficiency. In a highly loaded, silica-filled, crosslinked model rubber closely mimicking commercial materials, both the filler network structure and the dynamics of the silica filler particles change when the silica surface is modified with silane coupling agents. Reduction in size scales characteristic of the structure are quantified using ultra-small-angle X-ray scattering (USAXS) measurements and the particle dynamics probed with X-ray photon correlation spectroscopy (XPCS). While the structure averaged over the scattering volume changes little with aging after step strain, the dynamics slow appreciably in a manner that varies with the treatment of the silica filler. The evolution of filler particle dynamics depends on the chemical functionality at the silica surface and observing these differences suggests a way of thinking about the origins of hysteresis in nanoparticle-reinforced rubbers. These microscopic filler dynamics are correlated with the macroscopic stress relaxation of the filled materials. The combination of static and dynamic X-ray scattering techniques with rheological measurements is a powerful approach for elucidating the microscopic mechanisms of rubber reinforcement.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Dynamic behavior of solar wind as revealed by a correlation study of magnetic fields observed at the Venus and Earth orbits

Correlations between interplanetary magnetic fields (IMFs) at 0.72 AU and 1.0 AU have been examined using data sets obtained from the Pioneer Venus orbiter and Earth-orbiting spacecraft. While the two-sector structures are evident in long-term variations at these two heliocentric distances, the corresponding auto-correlation coefficients are consistently smaller at 1.0 AU than at 0.72 AU. This suggests that the IMF structures become less persistent at 1.0 AU due to the effects of changing solar wind dynamics between the Venus and Earth orbits. Short-term variations exhibit generally poor correlations between IMFs near Venus and those near Earth, though good correlations are sometimes obtained for well-defined structures when the Sun, Venus, and Earth are closely aligned. The rather poor correlations in the background streams indicate that the IMFs are still changing between the Venus and Earth orbits under the strong influence of solar wind dynamics.

Marubashi, K.↗
DOE OSTI2020

Cluster Frustration in the Breathing Pyrochlore Magnet LiGaCr 4 S 8

We present a comprehensive neutron scattering study of the breathing pyrochlore magnet LiGaCr 4 S 8 . We observe an unconventional magnetic excitation spectrum with a separation of high and low-energy spin dynamics in the correlated paramagnetic regime above a spin-freezing transition at 12(2) K. By fitting to magnetic diffuse-scattering data, we parameterize the spin Hamiltonian. We find that interactions are ferromagnetic within the large and small tetrahedra of the breathing pyrochlore lattice, but antiferromagnetic further-neighbor interactions are also essential to explain our data, in qualitative agreement with density-functional theory predictions [Ghosh et al., npj Quantum Mater. 4, 63 (2019)]. We explain the origin of geometrical frustration in LiGaCr 4 S 8 in terms of net antiferromagnetic coupling between emergent tetrahedral spin clusters that occupy a face-centered lattice. Furthermore, our results provide insight into the emergence of frustration in the presence of strong further-neighbor couplings, and a blueprint for the determination of magnetic interactions in classical spin liquids.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Improved strategies for DNP-enhanced 2D 1 H-X heteronuclear correlation spectroscopy of surfaces

We demonstrate that dynamic nuclear polarization (DNP)-enhanced 1 H-X heteronuclear correlation (HETCOR) measurements of hydrogen-rich surface species are better accomplished by using proton-free solvents. This approach notably prevents HETCOR spectra from being obfuscated by the solvent-derived signals otherwise present in DNP measurements. Additionally, in the hydrogen-rich materials studied here, which included functionalized mesoporous silica nanoparticles and metal organic frameworks, the use of proton-free solvents afforded higher sensitivity gains than the commonly used solvents containing protons. Here, we also explored the possibility of using a solvent-free sample formulation and the feasibility of indirect detection in DNP-enhanced HETCOR experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlation between time and angular alignment in molecular dynamics simulations of heavy ion collisions

Neutron-proton equilibration is a process which has been used to study the density dependence of the symmetry energy term in the nuclear equation-of-state. Here, this study utilizes constrained molecular dynamics (CoMD) simulations of 70 Zn + 70 Zn with collision energies of 35 and 45 MeV/nucleon. An algorithm is used which searches through CoMD events and identifies the PLF* after it separates from the target and determines its lifetime, Δt. It also determines the fragments that the PLF* breaks apart into and determines their angular alignment. This technique gives an opportunity to explore how the average alignment of dynamically produced fragments, $\langle$α $\rangle$ dyn , evolves with PLF* lifetime. An approximately linear relationship was determined with d$\langle$α $\rangle$ dyn /dΔt = 0.98 ± 0.08 rad / zs and 1.06 ± 0.09 rad / zs for the 35 and 45 MeV / nucleon, respectively, indicating a correlation with magnitude consistent with classically determined values which were used for prior experimental studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Spectroscopic signatures of next-nearest-neighbor hopping in the charge and spin dynamics of doped one-dimensional antiferromagnets

In this work, we study the impact of next-nearest-neighbor (nnn) hopping on the low-energy collective excitations of strongly correlated doped antiferromagnetic cuprate spin chains. Specifically, we use exact diagonalization and the density matrix renormalization group method to study the single-particle spectral function, the dynamical spin and charge structure factors, and the Cu L-edge resonant inelastic x-ray scattering (RIXS) intensity of the doped t-t'-J model for a set of t' values. We find evidence for the breakdown of spin-charge separation as |t'| increases and identify its fingerprints in the dynamical response functions. The inclusion of nnn hopping couples the spinon and holon excitations, resulting in the formation of a spin-polaron, where a ferromagnetic spin polarization cloud dresses the doped carrier. The spin-polaron manifests itself as additional spectral weight in the dynamical correlation functions, which appear simultaneously in the spin- and charge-sensitive channels. We also demonstrate that RIXS can provide a unique view of the spin-polaron, due to its sensitivity to both the spin and charge degrees of freedom.

1D spin chains↗
DOE OSTI2018

Correlations between Salt-Induced Crystallization, Morphology, Segmental Dynamics, and Conductivity in Amorphous Block Copolymer Electrolytes

Block copolymer electrolytes have been shown to increase the cycle life of rechargeable batteries that utilize high capacity lithium anodes. Most block copolymer electrolyte studies have been centered on polystyrene-b-poly(ethylene oxide) (SEO) mixed with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt and are limited to salt concentrations in the vicinity of r[Li]/[EO] = 0.1, where [Li] and [EO] are the concentration of lithium and ethylene oxide moieties, respectively, as the conductivity of poly(ethylene oxide) (PEO) homopolymer electrolytes is maximized at this concentration.Here, in this paper, we study the morphology and conductivity of electrolytes derived from a high molecular weight SEO block copolymer over the wide LiTFSI concentration range of 0 ≤ r ≤ 0.550. For electrolytes with r ≥ 0.125, the crystallization of PEO-LiTFSI complexes with stoichiometric ratios of 6:1, 3:1, or 2:1 (EO:Li) is shown to correlate with morphology as determined by small-angle X-ray scattering (SAXS) and scanning transmission electron microscopy (STEM): some samples that are semicrystalline at room temperature exhibit regions of periodic lamellar ordering, whereas those that do not crystallize have aperiodic packed-ellipsoid morphologies. SAXS profiles below and above the melting temperatures of the crystals are identical, indicating that the crystals are confined within the block copolymer domains. The conductivities of SEO/LiTFSI mixtures with r = 0.275, r = 0.300, and r = 0.350 are within experimental error of PEO/LiTFSI at the same salt concentrations, in spite of the presence of insulating polystyrene (PS) domains in the SEO/LiTFSI samples. We attribute this to enhanced segmental dynamics of the PEO chains in the SEO electrolytes, based on differential scanning calorimetry (DSC) measurements of glass transition temperatures. The dependence of ionic conductivity on salt concentration in the SEO/LiTFSI electrolytes at temperatures above the melting temperature of the crystalline complexes shows three local maxima that correlate with the formation of crystalline complexes when r ≥ 0.125. Finally, these maxima arise due to a combination of the enhanced segmental dynamics and changes in morphology observed by SAXS and STEM.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tightness of the Ising–Kac Model on the Two-Dimensional Torus

We consider the sequence of Gibbs measures of Ising models with Kac interaction defined on a periodic two-dimensional discrete torus near criticality. Using the convergence of the Glauber dynamic proven by Mourrat and Weber (Commun Pure Appl Math 70:717–812, 2017) and a method by Tsatsoulis and Weber employed in ( arXiv:1609.08447 2016), we show tightness for the sequence of Gibbs measures of the Ising–Kac model near criticality and characterise the law of the limit as the Φ{sub 2}{sup 4} measure on the torus. Our result is very similar to the one obtained by Cassandro et al. (J Stat Phys 78(3):1131–1138, 1995) on ℤ{sup 2}, but our strategy takes advantage of the dynamic, instead of correlation inequalities. In particular, our result covers the whole critical regime and does not require the large temperature/large mass/small coupling assumption present in earlier results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Optimization of hot workability and microstructure control in a 12Cr-10Ni precipitation hardenable stainless steel: An approach using processing maps

Highlights: • Deformation processing map was developed for a 12Cr10Ni precipitation hardenable martensitic stainless steel and optimized hot working parameters were suggested to obtain defect free products. • The ‘stable’ domain of the processing maps were correlated to the dynamic recrystallization in the austenite phase and further confirmed by detailed microstructural investigations. • The DRx domain showed a refinement of the martensite packet size and of the prior transformation austenite grain size, essential to obtain the desired mechanical properties. - Abstract: Optimization of hot working parameters and corresponding microstructure control were explored in a 12Cr-10Ni precipitation hardenable martensitic stainless steel. From hot compression tests, 1073–1373 K (800°–1100 °C) and five (0.001–10 s{sup −1}) different strain rates, processing maps were developed, and various domains of microstructure evolution (in the austenite phase) were identified. The stable domain of the processing maps appeared to indicate dynamic recrystallization (DRx) in the austenite phase: as evident by the appearance of inflection point in the strain hardening rate versus flow stress plots. The suspected DRx domain was further confirmed by detailed microstructural investigations of the respective water-quenched specimens. The DRx domain showed a refinement of the martensite packet size and of the prior transformation austenite grain size. The later was shown with optical microstructure and reconstructed (modelled) microtexture data of the prior austenite grains. Additionally, the DRx domain showed a significant difference in activation energy as estimated from appropriate constitutive modelling.

36 MATERIALS SCIENCE↗