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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Role of Structurally and Magnetically Modified Nanoclusters in Colossal Magnetoresistance

It is generally accepted that electronic and magnetic phase separation is the origin of many of exotic properties of strongly correlated electron materials, such as colossal magnetoresistance (CMR), an unusually large variation in the electrical resistivity under applied magnetic field. In the simplest picture, the two competing phases are those associated with the material state on either side of the phase transition. Those phases would be paramagnetic insulator and ferromagnetic metal for the CMR effect in doped manganites. It has been speculated that a critical component of the CMR phenomenon is nanoclusters with quite different properties than either of the terminal phases during the transition. However, the role of these nanoclusters in the CMR effect remains elusive because the physical properties of the nanoclusters are hard to measure when embedded in bulk materials. Here we show the unexpected behavior of the nanoclusters in the CMR compound La{sub 1-x}Ca{sub x}MnO{sub 3} (0.4 {le} x < 0.5) by directly correlating transmission electron microscopy observations with bulk measurements. The structurally modified nanoclusters at the CMR temperature were found to be ferromagnetic and exhibit much higher electrical conductivity than previously proposed. Only at temperatures much below the CMR transition, the nanoclusters are antiferromagnetic and insulating. These findings substantially alter the current understanding of these nanoclusters on the material's functionality and would shed light on the microscopic study on the competing spin-lattice-charge orders in strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Engineering mesoscopic superpositions of superfluid flow

Modeling strongly correlated atoms demonstrates the possibility to prepare quantum superpositions that are robust against experimental imperfections and temperature. Such superpositions of vortex states are formed by adiabatic manipulation of interacting ultracold atoms confined to a one-dimensional ring trapping potential when stirred by a barrier. Here, we discuss the influence of nonideal experimental procedures and finite temperature. Adiabaticity conditions for changing the stirring rate reveal that superpositions of many atoms are most easily accessed in the strongly interacting, Tonks-Girardeau, regime, which is also the most robust at finite temperature. NOON-type superpositions of weakly interacting atoms are most easily created by adiabatically decreasing the interaction strength by means of a Feshbach resonance. The quantum dynamics of small numbers of particles is simulated and the size of the superpositions is calculated based on their ability to make precision measurements. The experimental creation of strongly correlated and NOON-type superpositions with about 100 atoms seems feasible in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Optical polarization of a complete sample of radio sources

The radio and optical properties of a complete 5 GHz sample of strong radio sources are studied. High polarization is strongly correlated with the fraction of the total 5 GHz flux density found in a milliarcsec core. The detection rate of radio galaxies containing optical cores with high polarization is consistent with the hypothesis that all radio sources contain optically polarized cores, with strength proportional to the core radio flux density. High optical polarization, optical power-law fraction, line-to-continuum ratio, emission lines of small equivalent widths, and large amplitude flux variability are all strongly correlated with the fraction of the 5 GHz radio flux density that is unresolved on VLBI scales. The distributions of these properties are well matched by a model where radio and optical radiation have the same beaming geometry and with Doppler boosting of a factor of 10-100 in the optical. A striking alignment of the position angle of the VLBI structure axis and the position angle of optical polarization in highly polarized sources is confirmed.

Impey, C. D.↗
DOE OSTI2019

Low-carrier density and fragile magnetism in a Kondo lattice system

Kondo-based semimetals and semiconductors are of extensive current interest as a viable platform for strongly correlated states in the dilute carrier limit. It is thus important to explore the routes to understand such systems. One established pathway is through the Kondo effect in metallic nonmagnetic analogs, in the so called half-filling case of one conduction electron and one 4f electron per site. Here, we demonstrate that Kondo-based semimetals develop out of conduction electrons with a low-carrier density in the presence of an even number of rare-earth sites. We do so by studying the Kondo material Yb 3 Ir 4 Ge 13 along with its closed-4f-shell counterpart, Lu 3 Ir 4 Ge 13 . Through magnetotransport, optical conductivity, and thermodynamic measurements, we establish that the correlated semimetallic state of Yb 3 Ir 4 Ge 13 below its Kondo temperature originates from the Kondo effect of a low-carrier conduction-electron background. In addition, it displays fragile magnetism at very low temperatures, which in turn, can be tuned to a Griffiths-phase-like regime through Lu-for-Yb substitution. These findings are connected with recent theoretical studies in simplified models. Furthermore, our results can pave the way to exploring strong correlation physics in a semimetallic environment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases.

Topotactic transformations involve structural changes between related crystal structures due to a loss or gain of material while retaining a crystallographic relationship. The perovskite oxide La0.7Sr0.3CoO3 (LSCO) is an ideal system for investigating phase transformations due to its high oxygen vacancy conductivity, relatively low oxygen vacancy formation energy, and strong coupling of the magnetic and electronic properties to the oxygen stoichiometry. While the transition between cobaltite perovskite and brownmillerite (BM) phases has been widely reported, further reduction beyond the BM phase lacks systematic studies. In this paper, we study the evolution of the physical properties of LSCO thin films upon exposure to highly reducing environments. We observe the rarely reported crystalline Ruddlesden-Popper phase, which involves the loss of both oxygen anions and cobalt cations upon annealing where the cobalt is found as isolated Co ions or Co nanoparticles. First-principles calculations confirm that the concurrent loss of oxygen and cobalt ions is thermodynamically possible through an intermediary BM phase. The strong correlation of the magnetic and electronic properties to the crystal structure highlights the potential of utilizing ion migration as a basis for emerging applications such as neuromorphic computing.

Chiu, I-Ting↗
DOE OSTI2015

Electronic and structural ground state of heavy alkali metals at high pressure

Here, alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We investigate the high pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with ab initio theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the oC 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudo-gap formation near the Fermi level and strong spd hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe

The interaction between strong correlation and Berry curvature is an open territory of in the field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo lattice ferromagnet USbTe which is dominated by intrinsic Berry curvature at low temperatures. However, the Berry curvature induced anomalous Hall effect does not follow the scaling relation derived from Fermi liquid theory. The onset of the Berry curvature contribution coincides with the Kondo coherent temperature. Combined with ARPES measurement and DMFT calculations, this strongly indicates that Berry curvature is hosted by the flat bands induced by Kondo hybridization at the Fermi level. Our results demonstrate that the Kondo coherence of the flat bands has a dramatic influence on the low temperature physical properties associated with the Berry curvature, calling for new theories of scaling relations of anomalous Hall effect to account for the interaction between strong correlation and Berry curvature.

36 MATERIALS SCIENCE↗
NASA NTRS1984

X-ray spectra of clusters of galaxies

The X-ray emission from luminous clusters of galaxies is dominated by thermal bremsstrahlung from an intergalactic medium. The central density of the gas is strongly correlated with the X-ray surface brightness. The X-ray surface brightness S(sigma) of many clusters is well modeled by a law of the form S(sigma) alpha S(o) 1 + R(2)/A(2) to the minus 3 beta + 1/2 power with beta approximately equal to 0.66. However, this model does not fit the X-ray spectral or optical galaxy counts well. In clusters with cooling flows in their center there is a strong correlation between the cooling rates of X-ray emitting material and optical H alpha emission. It is not clear, at present, what percentage of the virial mass of the cluster is in hot gas but if beta = 0.66, it is possible for the values to be of the order of 1/2. Spatially resoled X-ray spectroscopy is necessary to determine this value with any accuracy.

Mushotzky, R. F.↗
DOE OSTI2018

Application of multiplexed ion mobility spectrometry towards the identification of host protein signatures of treatment effect in pulmonary tuberculosis

Rationale: The monitoring of TB treatments in clinical practice and clinical trials relies on traditional sputum-based culture status indicators at specific time points. Accurate, predictive, blood-based protein markers would provide a simpler and more informative view of patient health and response to treatment. Objective: We utilized sensitive, high throughput multiplexed ion mobility-mass spectrometry (IM-MS) to characterize the serum proteome of TB patients at the start of and at 8 weeks of rifamycin-based treatment. We sought to identify treatment specific signatures within patients as well as correlate the proteome signatures to various clinical markers of treatment efficacy. Methods: Serum samples were collected from 289 subjects enrolled in CDC TB Trials Consortium Study 29 at time of enrollment and at the end of the intensive phase (after 40 doses of TB treatment). Serum proteins were immunoafinity-depleted of high abundant components, digested to peptides and analyzed for data acquisition utilizing a unique liquid chromatography IM-MS platform (LC-IM-MS). Linear mixed models were utilized to identify serum protein changes in the host response to antibiotic treatment as well as correlations with culture status end points. Results: A total of 10,137 peptides corresponding to 872 proteins were identified, quantified, and used for statistical analysis across the longitudinal patient cohort. In response to TB treatment, 244 proteins were sig- ni?cantly altered. Pathway/network comparisons helped visualize the interconnected proteins, identifying up regulated (lipid transport, coagulation cascade, endopeptidase activity) and down regulated (acute phase) processes and pathways in addition to other cross regulated networks (inflammation, cell adhesion, extracellular matrix). Detection of possible lung injury serum proteins such as HPSE, significantly downregulated upon treatment. Analyses of microbiologic data over time identified a core set of serum proteins (TTHY, AFAM, CRP, RET4, SAA1, PGRP2) which change in response to treatment and also strongly correlate with culture status. A similar set of proteins at baseline were found to be predictive of week 6 and 8 culture status. Conclusion: A comprehensive host serum protein dataset reflective of TB treatment effect is defined. A repeating set of serum proteins (TTHY, AFAM, CRP, RET4, SAA1, PGRP2, among others) were found to change significantly in response to treatment, to strongly correlate with culture status, and at baseline to be predictive of future culture conversion. If validated in cohorts with long term follow-up to capture failure and relapse of TB, these protein markers could be developed for monitoring of treatment in clinical trials and in patient care.

Kedia, Komal↗
DOE OSTI2015

Nonequilibrium Dynamical Mean-Field Theory for the Charge-Density-Wave Phase of the Falicov-Kimball Model

Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed in an uniform external dc electric field. We present a complete derivation for nonequilibrium dynamical mean-field theory Green’s functions defined on the Keldysh-Schwinger time contour. Here, we also discuss numerical issues involved in solving the coupled equations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Spatial control of heavy-fermion superconductivity in CeIrIn 5

While crystals of strongly correlated metals exhibit a diverse set of electronic ground states, few approaches exist for spatially modulating their properties. In this study, we demonstrate disorder-free control, on the micrometer scale, over the superconducting state in samples of the heavy-fermion superconductor CeIrIn 5 . We pattern crystals by focused ion beam milling to tailor the boundary conditions for the elastic deformation upon thermal contraction during cooling. The resulting nonuniform strain fields induce complex patterns of superconductivity, owing to the strong dependence of the transition temperature on the strength and direction of strain. These findings showcase a generic approach to manipulating electronic order on micrometer length scales in strongly correlated matter without compromising the cleanliness, stoichiometry, or mean free path.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

TYPE Ia SUPERNOVA PROPERTIES AS A FUNCTION OF THE DISTANCE TO THE HOST GALAXY IN THE SDSS-II SN SURVEY

We use Type Ia supernovae (SNe Ia) discovered by the Sloan Digital Sky Survey-II SN Survey to search for dependencies between SN Ia properties and the projected distance to the host-galaxy center, using the distance as a proxy for local galaxy properties (local star formation rate, local metallicity, etc.). The sample consists of almost 200 spectroscopically or photometrically confirmed SNe Ia at redshifts below 0.25. The sample is split into two groups depending on the morphology of the host galaxy. We fit light curves using both MLCS2K2 and SALT2, and determine color (A{sub V} , c) and light-curve shape ({Delta}, x{sub 1}) parameters for each SN Ia, as well as its residual in the Hubble diagram. We then correlate these parameters with both the physical and the normalized distances to the center of the host galaxy and look for trends in the mean values and scatters of these parameters with increasing distance. The most significant (at the 4{sigma} level) finding is that the average fitted A{sub V} from MLCS2K2 and c from SALT2 decrease with the projected distance for SNe Ia in spiral galaxies. We also find indications that supernovae (SNe) in elliptical galaxies tend to have narrower light curves if they explode at larger distances, although this may be due to selection effects in our sample. We do not find strong correlations between the residuals of the distance moduli with respect to the Hubble flow and the galactocentric distances, which indicates a limited correlation between SN magnitudes after standardization and local host metallicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Quantum simulation of quantum phase transitions using the convex geometry of reduced density matrices

Transitions of many-particle quantum systems between distinct phases at absolute-zero temperature, known as quantum phase transitions, require an exacting treatment of particle correlations. Here in this work, we present a general quantum-computing approach to quantum phase transitions that exploits the geometric structure of reduced density matrices. While typical approaches to quantum phase transitions examine discontinuities in the order parameters, the origin of phase transitions—their order parameters and symmetry breaking—can be understood geometrically in terms of the set of two-particle reduced density matrices (2-RDMs). The convex set of 2-RDMs provides a comprehensive map of the quantum system including its distinct phases as well as the transitions connecting these phases. Because 2-RDMs can potentially be computed on quantum computers at nonexponential cost, even when the quantum system is strongly correlated, they are ideally suited for a quantum-computing approach to quantum phase transitions. We compute the convex set of 2-RDMs for a Lipkin-Meshkov-Glick spin model on IBM superconducting-qubit quantum processors. Even though computations are limited to few-particle models due to device noise, comparisons with a classically solvable 1000-particle model reveal that the finite-particle quantum solutions capture the key features of the phase transitions including the strong correlation and the symmetry breaking.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory

We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian, which we denote X2C-DSRG-MRPT2. We show that the X2C-DSRG-MRPT2 method can accurately capture spin–orbit coupling (SOC) effects in the electronic structure of strongly correlated systems containing elements across the periodic table. We further demonstrate that the X2C-DSRG-MRPT2 method, through its variational treatment of SOC effects, can yield spin–orbit splittings with mean absolute percentage errors consistently below 7% with respect to experimental values for systems containing up to sixth row elements. With its modest computational scaling (fourth power in system size for the perturbative step) and high accuracy, X2C-DSRG-MRPT2 provides a promising avenue for the routine treatment of relativistic effects in strongly correlated molecular systems.

Hamiltonians↗
DOE OSTI2014

Molecular nonlinear dynamics and protein thermal uncertainty quantification

This work introduces molecular nonlinear dynamics (MND) as a new approach for describing protein folding and aggregation. By using a mode system, we show that the MND of disordered proteins is chaotic while that of folded proteins exhibits intrinsically low dimensional manifolds (ILDMs). The stability of ILDMs is found to strongly correlate with protein energies. We propose a novel method for protein thermal uncertainty quantification based on persistently invariant ILDMs. Extensive comparison with experimental data and the state-of-the-art methods in the field validate the proposed new method for protein B-factor prediction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Seniority eigenstate configuration interaction

Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seniority sector and zero seniority have the same underlying algebraic structure. We introduce a seniority eigenstate configuration interaction in which the wave function is constrained to have good fixed local seniority for each paired orbital, by which we mean we partition orbitals into a pairing set with seniority zero, and a spin set with seniority one. Here, we show how to build the effective Hamiltonian for this ansatz, and demonstrate that high-seniority wave functions have unexpectedly excellent accuracy for strongly correlated fermionic systems, with accuracy competitive with or better than seniority zero for the Hubbard model and for the dissociation of the nitrogen molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Orbital selective pairing and gap structures of iron-based superconductors

We discuss the in uence on spin-fluctuation pairing theory of orbital selective strong correlation effects in Fe-based superconductors, particularly Fe chalcogenide systems. We propose that a key ingredient for an improved itinerant pairing theory is orbital selectivity, i.e., incorporating the reduced coherence of quasiparticles occupying specific orbital states. This modifies the usual spin-fluctuation via suppression of pair scattering processes involving those less coherent states and results in orbital selective Cooper pairing of electrons in the remaining states. We show that this paradigm yields remarkably good agreement with the experimentally observed anisotropic gap structures in both bulk and monolayer FeSe, as well as LiFeAs, indicating that orbital selective Cooper pairing plays a key role in the more strongly correlated iron-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Dual-Fuel Ammonia Equivalence Ratio Sweep Data

Ammonia (NH3) has garnered significant interest as an alternative fuel for meeting international emissions reduction mandates in sectors with high weight and distance requirements, such as shipping. Technical barriers and unanswered questions remain on the combustion strategies that can maximize ammonia utilization and minimize emissions. Prior research studies at the US Department of Energy’s Oak Ridge National Laboratory have shown strong performance with NH3 under dual-fuel mode using conventional diesel combustion (CDC) manifold air pressure settings. Diesel airflow was initially used to simplify retrofitting (no turbocharger modification), which resulted in air-fuel equivalence ratios (λ) greater than 1.5. To characterize potential improvements in dual-fuel NH3 combustion performance at richer in-cylinder conditions, a global λ sweep compared the use of early (E-pilot) and late (L-pilot) single diesel injections. The experiments were conducted at 1200 RPM and 12.8 ± 0.2 bar (75 % load), and λ was varied by decreasing the commanded air flow to the engine at greater than 90 % ammonia energy substitution level. A diesel injection timing sweep was conducted for both the injection strategies at fixed λ, and the timing with the lowest engine-out N2O emissions was identified. The results indicated an optimal balance between CO2,eq and thermal efficiency benefits both E-pilot and L-pilot injection strategy cases compared with CDC at a λ of 1.4. The indicated nitrogen-based emissions exhibited a strong correlation to the ratio of CA5–50 and ignition delay for L-pilot, but no apparent trend emerged for the E-pilot injection strategy at the tested boundary conditions. This dataset includes the raw experimental data and documentation of the experiment conditions and methods.

30 DIRECT ENERGY CONVERSION↗