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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Why is the electrocaloric effect so small in ferroelectrics?

Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase transitions, which may occur near room temperature. The magnitude of the effect, however, is too small for useful cooling applications even when they are driven close to dielectric breakdown. Insight from microscopic theory is therefore needed to characterize materials and provide guiding principles to search for new ones with enhanced electrocaloric performance. Here, we derive from well-known microscopic models of ferroelectricity meaningful figures of merit for a wide class of ferroelectric materials. Such figures of merit provide insight into the relation between the strength of the effect and the characteristic interactions of ferroelectrics such as dipolar forces. We find that the long range nature of these interactions results in a small effect. A strategy is proposed to make it larger by shortening the correlation lengths of fluctuations of polarization. In addition, we bring into question other widely used but empirical figures of merit and facilitate understanding of the recently observed secondary broad peak in the electrocalorics of relaxor ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mean force kinetic theory applied to self-diffusion in supercritical Lennard-Jones fluids

A new kinetic-theory-based calculation of the self-diffusion coefficient for dense supercritical Lennard-Jones fluids is presented. The mean force kinetic theory, which was recently developed for transport in dense plasmas, is applied for the calculation of diffusion in dense neutral fluids. The calculation only requires the pair distribution function, a quantity that is readily calculable from equilibrium statistical mechanics for many systems, including the Lennard-Jones fluid. The self-diffusion coefficients are compared with calculations from molecular dynamics simulations, and good agreement at high density is demonstrated, even in the vicinity of the solid–fluid coexistence line. A comparison of different kinetic models with molecular dynamics simulations demonstrates that the transport coefficients have important contributions due to particle interaction via a potential of mean force and local correlations, which increase the collision rate. The new calculations compare well to those from free-volume theory and overcome a limitation of this theory that prevents its use in systems that interact via long range monotonic potentials. It is expected that this approach will also apply to other systems, including neutral-plasma and neutral-electrolyte mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential

Here we report the values of the collision integrals, needed for the calculation of the macroscopic transport properties such as viscosity (η) and diffusion coefficient (D) of gases within the Chapman–Enskog kinetic gas theory, for a generalized Lennard-Jones potential (gLJ), a more general potential with an adjustable long range 1/r dependence that can describe a wide range of intermolecular interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Tunable coherent soft X-ray source based on the generation of high-order harmonic of femtosecond laser radiation in gas-filled capillaries

We have carried out experimental and theoretical investigations of a tunable coherent soft X-ray radiation source in the 30 – 52 nm wavelength range based on the generation of high-order harmonics of femtosecond laser radiation propagating in a dielectric xenon-filled capillary. The long path of laser pulse propagation through the capillary permits tuning the generated harmonic wavelengths to almost completely span the range under consideration. (interaction of radiation with matter)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ultra-high resolution electron microscopy

The last two decades have seen dramatic advances in the resolution of the electron microscope brought about by the successful correction of lens aberrations that previously limited resolution for most of its history. Here we briefly review these advances, the achievement of sub-Ångstrom resolution and the ability to identify individual atoms, their bonding configurations and even their dynamics and diffusion pathways. We then present a review of the basic physics of electron scattering, lens aberrations and their correction, and an approximate imaging theory for thin crystals which provides physical insight into the various different imaging modes. Then we proceed to describe a more exact imaging theory starting from Yoshioka’s formulation and covering full image simulation methods using Bloch waves, the multislice formulation and the frozen phonon/quantum excitation of phonons models. Delocalization of inelastic scattering has become an important limiting factor at atomic resolution. We therefore discuss this issue extensively, showing how the full-width-half-maximum is the appropriate measure for predicting image contrast, but the diameter containing 50% of the excitation is an important measure of the range of the interaction. These two measures can differ by a factor of 5, are not a simple function of binding energy, and full image simulations are required to match to experiment. The Z-dependence of annular dark field images is also discussed extensively, both for single atoms and for crystals, and we show that temporal incoherence must be included accurately if atomic species are to be identified through matching experimental intensities to simulations. Finally we mention a few promising directions for future investigation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Land-based wind plant wake characterization using dual-Doppler radar measurements at AWAKEN

Wind plant wakes have been shown to persist for tens of kilometers downstream in offshore environments, reducing the power output of neighboring plants, but their behavior on land remains relatively unexplored through observation. This study capitalizes on the unique and extensive field data collected for the American WAKE ExperimeNt (AWAKEN) project underway in northern Oklahoma. X-band dual-Doppler radars deployed at this site measure wind speed and direction at 25-m and 2-min resolution within a 30-km range, capturing the interactions between three neighboring wind plants. These measurements show that the wake of one wind plant extends at least 15 km downstream under easterly wind and stable atmospheric conditions. Though the wake wind speed increases within the first 10 km, it plateaus at 90% of the freestream wind speed. The spanwise velocity distribution within the wake initially shows the clear signature of the wind plant layout, which is smoothed as it propagates downstream, indicating spanwise momentum transfer is a key mechanism in wind plant wake development and recovery. These findings have important implications for wind plant siting decisions and resource assessments, and provide insights into atmospheric interactions at the wind plant scale.

17 WIND ENERGY↗
DOE OSTI2017

The quest for solvable multistate Landau-Zener models

Recently, integrability conditions (ICs) in mutistate Landau-Zener (MLZ) theory were proposed. They describe common properties of all known solved systems with linearly time-dependent Hamiltonians. Here we show that ICs enable efficient computer assisted search for new solvable MLZ models that span complexity range from several interacting states to mesoscopic systems with many-body dynamics and combinatorially large phase space. This diversity suggests that nontrivial solvable MLZ models are numerous. Additionally, we refine the formulation of ICs and extend the class of solvable systems to models with points of multiple diabatic level crossing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Off-axis electron holography of bacterial cells and magnetic nanoparticles in liquid

Here, the mapping of electrostatic potentials and magnetic fields in liquids using electron holography has been considered to be unrealistic. Here, we show that hydrated cells of Magnetospirillum magneticum strain AMB-1 and assemblies of magnetic nanoparticles can be studied using off-axis electron holography in a fluid cell specimen holder within the transmission electron microscope. Considering that the holographic object and reference wave both pass through liquid, the recorded electron holograms show sufficient interference fringe contrast to permit reconstruction of the phase shift of the electron wave and mapping of the magnetic induction from bacterial magnetite nanocrystals. We assess the challenges of performing in situ magnetization reversal experiments using a fluid cell specimen holder, discuss approaches for improving spatial resolution and specimen stability, and outline future perspectives for studying scientific phenomena, ranging from interparticle interactions in liquids and electrical double layers at solid–liquid interfaces to biomineralization and the mapping of electrostatic potentials associated with protein aggregation and folding.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anatomy of information scrambling and decoherence in the integrable Sachdev-Ye-Kitaev model

The growth of information scrambling, captured by out-of-time-order correlation functions (OTOCs), is a central indicator of the nature of many-body quantum dynamics. Here, we compute analytically the complete time dependence of the OTOC for an integrable Sachdev-Ye-Kitaev (SYK) model, 𝑁 Majoranas with random two-body interactions of infinite range, coupled to a Markovian bath at finite temperature. In the limit of no coupling to the bath, the time evolution of scrambling experiences different stages. For 𝑡≲√𝑁, after an initial polynomial growth, the OTOC approaches saturation in a power-law fashion with oscillations superimposed. At 𝑡∼√𝑁, the OTOC reverses trend and starts to decrease linearly in time. The reason for this linear decrease is that, despite being a subleading 1/𝑁 effect, the OTOC in this region is governed by the spectral form factor of the antisymmetric couplings of the SYK model. The linear decrease stops at 𝑡∼2⁢𝑁, the Heisenberg time, where saturation occurs. The effect of the environment is an overall exponential decay of the OTOC for times longer than the inverse of the coupling strength to the bath. Here, the oscillations at 𝑡≲√𝑁 indicate lack of thermalization—a desired feature for better performance of quantum information devices.

Open quantum systems & decoherence↗
DOE OSTI2025

Carbon-carbon interactions in warm dense titanium carbide

Encouraged by experimental reports of diamond precipitation in carbon-containing materials under warm dense matter conditions and in shock compression experiments, we examine the behavior of carbon in TiC using density functional theory-molecular dynamics simulations. Two polymorphs of TiC are considered, the ambient-pressure B1 ($Fm$$\overline{3}$$m$) structure in which C-C interactions are prevented by geometric constraints, and a high-pressure Cmcm structure in which C atoms condense into zigzag chains. Chemistry-inspired bonding analyses confirm the covalently bound nature of these chains and further illuminate important interatomic interactions in both structures. Upon melting of B1 TiC, new short-range C-C interactions develop in the liquid, while the pre-existing C-C interactions in Cmcm TiC persist in the liquid. Here, the resulting carbon networks in the melt provide a promising environment for eventual diamond nucleation.

Ab initio molecular dynamics↗
DOE OSTI2025

Helimagnetism in CrBr 2 and CrIBr

In Cr⁢𝑋 2 (𝑋 = Br, I), a Jahn-Teller effect distorts the octahedral configuration of the anions about Cr, resulting in a ribbon chain structure. We previously observed helimagnetism in CrI 2 propagating along the ribbon chains, with an 80–90° rotation per Cr ion. Via neutron scattering, we report that CrBr 2 and the solid solution CrIBr are also helimagnetic, with Néel temperatures of 17 and 12 K, respectively, and signs of intermediate magnetic transitions in both compounds. The helical angle between spins on consecutive Cr ions along the ribbon chains increases with increasing Br substitution, from 89.7° (CrI 2 ) to 116° (CrIBr) to 147° (CrBr 2 ), possibly as a result of decreasing longer-range intrachain spin interactions with the increased electron localization of the lighter anions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Decay of Bogoliubov excitations in one-dimensional Bose gases

For this research, we study the decay of Bogoliubov quasiparticles in one-dimensional Bose gases. Starting from the hydrodynamic Hamiltonian, we develop a microscopic theory that enables one to systematically study both the excitations and their decay. At zero temperature, the leading mechanism of decay of a quasiparticle is disintegration into three others. We find that low-energy quasiparticles (phonons) decay with the rate that scales with the seventh power of momentum, whereas the rate of decay of the high-energy quasiparticles does not depend on momentum. In addition, our approach allows us to study analytically the quasiparticle decay in the whole crossover region between the two limiting cases. When applied to integrable models, including the Lieb-Liniger model of bosons with contact repulsion, our theory confirms the absence of the decay of quasiparticle excitations. Finally, we account for two types of integrability-breaking perturbations that enable finite decay: three-body interaction between the bosons and two-body interaction of finite range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Turbulence generation by shock interaction with a highly nonuniform medium

An initially planar shock wave propagating into a medium of nonuniform density will be perturbed, leading to the generation of postshock velocity perturbations. Using numerical simulations we study this phenomenon in the case of highly nonuniform density (order-unity normalized variance, $\sigma_\rho/\bar{\rho}\sim1$) and strong shocks (shock Mach numbers $\bar{M}_s\gtrsim10$). This leads to a highly disrupted shock and a turbulent postshock flow. We simulate this interaction for a range of shock drives and initial density configurations meant to mimic those which might be presently achieved in experiments. Theoretical considerations lead to scaling relations, which are found to reasonably predict the postshock turbulence properties. The turbulent velocity dispersion and turbulent Mach number are found to depend on the preshock density dispersion and shock speed in a manner consistent with the linear Richtymer-Meshkov instability prediction. We also show a dependence of the turbulence generation on the scale of density perturbations. The postshock pressure and density, which can be substantially reduced relative to the unperturbed case, are found to be reasonably predicted by a simplified analysis that treats the extended shock transition region as a single normal shock.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Enhancement of the superconducting gap by nesting in CaKFe 4 As 4 : A new high temperature superconductor

We use high resolution angle resolved photoemission spectroscopy and density functional theory with measured crystal structure parameters to study the electronic properties of CaKFe 4 As 4 . In contrast to the related CaFe 2 As 2 compounds, CaKFe 4 As 4 has a high T c of 35 K at stochiometric composition. This presents a unique opportunity to study the properties of high temperature superconductivity in the iron arsenides in the absence of doping or substitution. The Fermi surface consists of several hole and electron pockets that have a range of diameters. We find that the values of the superconducting gap are nearly isotropic (within the explored portions of the Brillouin zone), but are significantly different for each of the Fermi surface (FS) sheets. Most importantly, we find that the momentum dependence of the gap magnitude plotted across the entire Brillouin zone displays a strong deviation from the simple cos( k x )cos( k y ) functional form of the gap function, proposed by the scenario of Cooper pairing driven by a short range antiferromagnetic exchange interaction. Instead, the maximum value of the gap is observed on FS sheets that are closest to the ideal nesting condition, in contrast to previous observations in other ferropnictides. Finally, these results provide strong support for the multiband character of superconductivity in CaKFe 4 As 4 , in which Cooper pairing forms on the electron and the hole bands interacting via a dominant interband repulsive interaction, enhanced by band nesting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Multiferroicity and Topology in Twisted Transition Metal Dichalcogenides

Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact diagonalization study of the effects of interactions on topological flat bands of twisted transition metal dichalcogenides (TMDs) at odd integer fillings. For hole-filling ν h = 1 , we find that the Chern insulator phase, expected from interaction-induced spin-valley polarization of the bare bands, is quite fragile, and gives way to spontaneous multiferroic order—coexisting ferroelectricity and ferromagnetism, in the presence of long-range Coulomb repulsion. We provide a simple real-space picture to understand the phase diagram as a function of interaction range and strength. Our findings establish twisted TMDs as a novel and highly tunable platform for multiferroicity, and we outline a potential route towards electrical control of magnetism in the multiferroic phase. Published by the American Physical Society 2024

Abouelkomsan, Ahmed (ORCID:0000000247873357)↗
DOE OSTI2022

Ecological information and approaches needed for risk communication dialogs for acute or chronic environmental crises

Scientists, social scientists, risk communicators, and many others are often thrust into a crisis situation where they need to interact with a range of stakeholders, including governmental personnel (tribal, U.S. federal, state, local), local residents, and other publics, as well as other scientists and other risk communicators in situations where information is incomplete and evolving. This paper provides: (1) an overall framework for thinking about communication during crises, from acute to chronic, and local to widespread, (2) a template for the types of ecological information needed to address public and environmental concerns, and (3) examples to illustrate how this information will aid risk communicators. The main goal is providing an approach to the knowledge needed by communicators to address the challenges of protecting ecological resources during an environmental crisis, or for an on-going, chronic environmental issue. To understand the risk to these ecological resources, it is important to identify the type of event, whether it is acute or chronic (or some combination of these), what receptors are at risk, and what stressors are involved (natural, biological, chemical, radiological). For ecological resources, the key information a communicator needs for a crisis is whether any of the following are present: threatened or endangered species, species of special concern, species groups of concern (e.g., neotropical bird migrants, breeding frogs in vernal ponds, rare plant assemblages), unique or rare habitats, species of commercial and recreational interest, and species/habitats of especial interest for medicinal, cultural, or religious activities. Communication among stakeholders is complicated with respect to risk to ecological receptors because of differences in trust, credibility, empathy, perceptions, world view valuation of the resources, and in many cases, a history of misinformation, disinformation, or no information. Exposure of salmon spawning in the Columbia River to hexavalent chromium from the Hanford Site is used as an example of communication challenges with different stakeholders, including Native Americans with Tribal Treaty rights to the land.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Notch-Jagged complex structure implicates a catch bond in tuning ligand sensitivity

Notch receptor activation initiates cell fate decisions and is distinctive in its reliance on mechanical force and protein glycosylation. The 2.5-angstrom-resolution crystal structure of the extracellular interacting region of Notch1 complexed with an engineered, high-affinity variant of Jagged1 (Jag1) reveals a binding interface that extends ~120 angstroms along five consecutive domains of each protein. O-Linked fucose modifications on Notch1 epidermal growth factor–like (EGF) domains 8 and 12 engage the EGF3 and C2 domains of Jag1, respectively, and different Notch1 domains are favored in binding to Jag1 than those that bind to the Delta-like 4 ligand. Jag1 undergoes conformational changes upon Notch binding, exhibiting catch bond behavior that prolongs interactions in the range of forces required for Notch activation. In conclusion, this mechanism enables cellular forces to regulate binding, discriminate among Notch ligands, and potentiate Notch signaling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Exotic quarkonium states in CMS

The studies of the production of the X(3872), either prompt or from B-hadron decays, and of the J/ψϕ mass spectrum in B-hadron decays have been carried out by using pp collisions at √s = 7 TeV collected with the CMS detector at the LHC. The cross-section ratio of the X(3872) with respect to the ψ(2S) in the J/ψπ{sup +}π{sup −} decay channel and the fraction of X(3872) coming from B-hadron decays are measured as a function of transverse momentum (p{sub T}), covering unprecedentedly high values of p{sub T}. For the first time, the prompt X(3872) cross section times branching fraction is extracted differentially in p{sub T} and compared with NRQCD predictions. The dipion invariant-mass spectrum of the J/ψπ{sup +}π{sup −} system in the X(3872) decay is also investigated. A peaking structure in the J/ψϕ mass spectrum near threshold is observed in B{sup ±} → J/ψϕK{sup ±} decays. The data sample, selected on the basis of the dimuon decay mode of the J/ψ, corresponds to an integrated luminosity of 5.2 fb{sup −1}. Fitting the structure to an S-wave relativistic Breit–Wigner lineshape above a three-body phase-space nonresonant component gives a signal statistical significance exceeding five standard deviations. The fitted mass and width values are m = 4148.0 ± 2.4(stat.) ± 6.3(syst.) MeV and Γ = 28+15 − 11(stat.) ± 19(syst.) MeV, respectively. Evidence for an additional peaking structure at higher J/ψϕ mass is also reported.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗