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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dispersive interactions between standard and Dirac materials and the role of dimensionality

The van der Waals (vdW) interaction plays a prominent role between neutral objects at separations where short ranged chemical forces are negligible. This type of dispersive coupling is determined by the interplay between geometry and response properties of the materials making up the objects. Here, we investigate the vdW interaction between 1D, 2D, and 3D standard and Dirac materials within the Random Phase Approximation, which takes into account collective excitations originating from the electronic Coulomb potential. A comprehensive understanding of characteristic functionalities and scaling laws are obtained for systems with parabolic energy dispersion (standard materials) and crossing linear bands (Dirac materials). By comparing the quantum mechanical and thermal limits the onset of thermal fluctuations in the vdW interaction is discussed showing that thermal effects are significantly pronounced at smaller scales in reduced dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Probabilistic inversion of circular phase spectra: application to two-station phase-velocity dispersion estimation in western Canada

SUMMARY Periodic directional and temporal measurements are common in seismology, and necessitate specific statistical analyses that are appropriate for circular quantities. In this work, we explore the use of a von Mises distribution as a representation of errors on circular seismological observations. Specifically, we automate the estimation of surface-wave phase-velocity dispersion for the teleseismic two-station method, which generally suffers from a 2π phase ambiguity. The use of Bayesian inverse techniques, which aim to rigorously quantify model parameter uncertainty, have become widespread throughout seismology over the last decade. Here, we apply Bayesian inversion to measurements of surface-wave phase spectra in order to estimate 1-D, path-averaged Earth structure between station pairs. The dispersion curve and associated uncertainties are additional results of the inversion, which can then be used as input for subsequent analyses (e.g. tomography). We demonstrate this technique through application to surface-wave recordings from long-running seismic stations throughout western Canada. Our results for over 10 000 station pairs reveal first-order tectonic features consistent with previous studies, which provides confidence in our approach as well as an initial step towards resolving a full 3-D seismic velocity model for the region. This work also presents a foundation for the inversion of surface-wave phase spectra to estimate 3-D Earth structure directly. Finally, the ideas presented in this work are not limited to the inversion of surface-wave phase spectra, but can also be considered for Bayesian geophysical inversion of any circular quantities.

Gosselin, Jeremy M. (ORCID:0000000203754102)↗
DOE OSTI2019

Congruence between fine-scale genetic breaks and dispersal potential in an estuarine seaweed across multiple transition zones

Abstract Genetic structure in biogeographical transition zones can be shaped by several factors including limited dispersal across barriers, admixture following secondary contact, differential selection, and mating incompatibility. A striking example is found in Northwest France and Northwest Spain, where the estuarine seaweed Fucus ceranoides L. exhibits sharp, regional genetic clustering. This pattern has been related to historical population fragmentation and divergence into distinct glacial refugia, followed by post-glacial expansion and secondary contact. The contemporary persistence of sharp ancient genetic breaks between nearby estuaries has been attributed to prior colonization effects (density barriers) but the effect of oceanographic barriers has not been tested. Here, through a combination of mesoscale sampling (15 consecutive populations) and population genetic data (mtIGS) in NW France, we define regional genetic disjunctions similar to those described in NW Iberia. Most importantly, using high resolution dispersal simulations for Brittany and Iberian populations, we provide evidence for a central role of contemporary hydrodynamics in maintaining genetic breaks across these two major biogeographic transition zones. Our findings further show the importance of a comprehensive understanding of oceanographic regimes in hydrodynamically complex coastal regions to explain the maintenance of sharp genetic breaks along continuously populated coastlines.

Nicastro, Katy R.↗
DOE OSTI2019

Acoustic phonon dispersion and diffuse scattering across the valence transition of ( P r 0.85 Y 0.15 ) 0.7 C a 0.3 Co O 3 - δ

A number of praseodymium-containing cobalt perovskites undergo temperature-dependent metal-insulator transitions that involve a transfer of electrons between cobalt and praseodymium cations. We have used high- resolution inelastic x-ray scattering to directly measure the changes in the acoustic phonon dispersion through this transition in one such single crystal, (Pr 0.85 Y 0.15 )(0.)7Ca 0.3 CoO 3-$\delta$ , in an effort to understand the role of the lattice in the transition. Transverse and acoustic modes were measured in the pseudocubic (200), (220), and (222) zones both above and below the transition temperature. The resultant dispersion curves reveal that the transition is associated with a significant hardening of the pseudocubic C 11 elastic constant, whereas C 12 and C 44 do not significantly change. Here, analysis of the temperature-dependent damping of the longitudinal acoustic mode in the (200) zone reveals a peak in the damping at temperatures just above the transition temperature. Significant elastic diffuse scattering is also observed above the transition temperature, likely resulting from clusters in which the electron transfer is beginning to occur as a precursor to the phase transition. The presence of these clusters likely limits the phonon lifetimes, thus leading to the observed damping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Phonon dispersion of Mo-stabilized γ -U measured using inelastic x-ray scattering

We have measured the room-temperature phonon spectrum of Mo-stabilized γ–U. The dispersion curves show unusual softening near the H point, q = [1/2,1/2,1/2], which may derive from the metastability of the γ–U phase or from strong electron-phonon coupling. Near the zone center, the dispersion curves agree well with theory, though significant differences are observed away from the zone center. The experimental phonon density of states is shifted to higher energy compared to theory and high-temperature neutron scattering. As a result, the elastic constants of γ-UMo are similar to those of body-centered cubic elemental metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Mapping the unoccupied state dispersions in Ta 2 NiSe 5 with resonant inelastic x-ray scattering

The transition metal chalcogenide Ta 2 NiSe 5 undergoes a second-order phase transition at T c = 328 K involving a small lattice distortion. Below T c , a band gap at the center of its Brillouin zone increases up to about 0.35 eV. In this work, we study the electronic structure of Ta 2 NiSe 5 in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ni L 3 -edge. In addition to a weak fluorescence response, we observe a collection of intense Raman-like peaks that we attribute to electron-hole excitations. Using density functional theory calculations of its electronic band structure, we identify the main Raman-like peaks as interband transitions between valence and conduction bands. Further, by performing angle-dependent RIXS measurements, we uncover the dispersion of these electron-hole excitations that allows us to extract the low-energy boundary of the electron-hole continuum. From the dispersion of the valence band measured by angle-resolved photoemission spectroscopy, we derive the effective mass of the lowest unoccupied conduction band.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dispersion of the Nonlinear Susceptibility of MoS2 and WS2 from Second-Harmonic Scattering Spectroscopy

Dispersion of the absolute second-order susceptibility of both MoS2 and WS2 is assessed on a wide spectral excitation range (710–1300 nm) by using second-harmonic scattering spectroscopy (SHS). SHS is an accurate ensemble measurement here applied on well-dispersed suspensions of monodisperse liquid-exfoliated nanosheets showing a high monolayer content. The as-derived, high susceptibility values shed light on the discrepancies between available literature values while evidencing resonances associated with the main excitonic transitions.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗
DOE OSTI2023

Multiresonant metasurfaces for arbitrarily broad bandwidth pulse chirping and dispersion compensation

Here, we show that ultrathin metasurfaces with a specific multiresonant response can enable simultaneously arbitrarily strong and arbitrarily broadband dispersion compensation, pulse (de)chirping, and compression or broadening. This breakthrough overcomes the fundamental limitations of both conventional nonresonant approaches (bulky) and modern singly resonant metasurfaces (narrowband) for quadratic phase manipulations of electromagnetic signals. The required nonuniform trains of resonances in the electric and magnetic sheet conductivities that completely control phase delay, group delay, and chirp are rigorously derived and the limitations imposed by fundamental physical constraints are thoroughly discussed. Subsequently, a practical, truncated approximation by finite sequences of physically realizable linear resonances is constructed and the associated error is quantified. By appropriate spectral ordering of the resonances, operation can be achieved either in transmission or reflection mode, enabling full space coverage. The proposed concept is not limited to dispersion compensation, but introduces a generic and powerful ultrathin platform for the spatiotemporal control of broadband real-world signals with a myriad of applications in modern optics, microwave photonics, radar, and communication systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Reflection thermal diffuse x-ray scattering for quantitative determination of phonon dispersion relations

Synchrotron reflection x-ray thermal diffuse scattering (TDS) measurements, rather than previously reported transmission TDS, are carried out at room temperature and analyzed using a formalism based upon second-order interatomic force constants and long-range Coulomb interactions to obtain quantitative determinations of MgO phonon dispersion relations (h) over bar omega(j) (q), phonon densities of states g((h) over bar omega), and isochoric temperature-dependent vibrational heat capacities c v (T). We use MgO as a model system for investigating reflection TDS due to its harmonic behavior as well as its mechanical and dynamic stability. Resulting phonon dispersion relations and densities of states are found to be in good agreement with independent reports from inelastic neutron and x-ray scattering experiments. Temperature-dependent isochoric heat capacities c v (T), computed within the harmonic approximation from (h) over bar omega(j) (q) values, increase with temperature from 0.4 x 10 -4 eV/atom K at 100 K to 1.4 x 10 -4 eV/atom K at 200 K and 1.9 x 10 -4 eV/atom K at 300 K, in excellent agreement with isobaric heat capacity values c p (T) between 4 and 300 K. We anticipate that the experimental approach developed here will be valuable for determining vibrational properties of heteroepitaxial thin films since the use of grazing-incidence (θ ≲ θ c where θ c is the density-dependent critical angle) allows selective tuning of x-ray penetration depths to ≲ 10 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals

Acene molecular crystals are of current interest in organic optoelectronics, both as active materials and for exploring and understanding new phenomena. Phonon scattering can be an important facilitator and dissipation mechanism in charge separation and carrier transport processes. Here, we carry out density functional theory (DFT) calculations of the structure and the full phonon dispersion of crystalline naphthalene, a well-characterized acene crystal for which detailed neutron-diffraction measurements, as well as infrared and Raman spectroscopy, are available. We evaluate the performance, relative to experiments, of DFT within the local density approximation (LDA); the generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE); and a recent van der Waals-corrected nonlocal correlation (vdW-DF-cx) functional. We find that the vdW-DF-cx functional accurately predicts lattice parameters of naphthalene within 1%. Intermolecular and intramolecular phonon frequencies across the Brillouin zone are reproduced within 7.8% and 1%, respectively. As expected, LDA (PBE) underestimates (overestimates) the lattice parameters and overestimates (underestimates) phonon frequencies, demonstrating their shortcomings for predictive calculations of weakly bound materials. If the unit cell is fixed to the experimental lattice parameters, PBE is shown to lead to improved phonon frequencies. Our study provides a detailed understanding of the phonon spectrum of naphthalene, and highlights the importance of including van der Waals dispersion interactions in predictive calculations of lattice parameters and phonon frequencies of molecular crystals and related organic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Anharmonic renormalization of the dispersion of flexural modes in graphene using atomistic calculations

In this work, we investigate through an atomistic method the effects of anharmonicity on the dispersion of flexural modes of graphene. Using a calculation based on ensemble averages of correlations among displacements and forces, we calculate the temperature-dependent frequencies for a semiempirical potential for graphene. We find that the dispersion relation of the flexural modes of graphene is renormalized by anharmonic coupling to other modes. Our calculations confirm that the anharmonic continuum results of Mariani and von Oppen [Phys. Rev. Lett. 100, 076801 (2008)] hold in detail for small wave number and at low temperatures. We examine the deviation from the continuum result outside of that range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Boron arsenide phonon dispersion from inelastic x-ray scattering: Potential for ultrahigh thermal conductivity

Cubic boron arsenide (BAs) was predicted to have an exceptionally high thermal conductivity (k) ~2000 Wm -1 K -1 at room temperature, comparable to that of diamond, based on first-principles calculations. Subsequent experimental measurements, however, only obtained a k of ~200 Wm-1K-1. To gain insight into this discrepancy, we measured phonon dispersion of single crystal BAs along high symmetry directions using inelastic x-ray scattering (IXS) and compared these with first-principles calculations. Based on the measured phonon dispersion, we have validated the theoretical prediction of a large frequency gap between acoustic and optical modes and bunching of acoustic branches, which were considered the main reasons for the predicted ultrahigh k. This supports its potential to be a super thermal conductor if very high-quality single crystal samples can be synthesized.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Origin of kinks in the energy dispersion of strongly correlated matter

We investigate the origin of ubiquitous low-energy kinks found in angle-resolved photoemission experiments in a variety of correlated matter. Such kinks are unexpected from weakly interacting electrons and hence identifying their origin should lead to fundamental insights in strongly correlated matter. We devise a protocol for extracting the kink momentum and energy from the experimental data which relies solely on the two asymptotic tangents of each dispersion curve, away from the feature itself. It is thereby insensitive to the different shapes of the kinks as seen in experiments. The body of available data are then analyzed using this method. We proceed to discuss two alternate theoretical explanations of the origin of the kinks. Some theoretical proposals invoke local bosonic excitations (Einstein phonons or other modes with spin or charge character), located exactly at the energy of observed kinks, leading to a momentum-independent self-energy of the electrons. A recent alternate is the theory of extremely correlated Fermi liquids (ECFL). This theory predicts kinks in the dispersion arising from a momentum-dependent self-energy of correlated electrons. We present the essential results from both classes of theories, and identify experimental features that can help distinguish between the two mechanisms. The ECFL theory is found to be consistent with currently available data on kinks in the nodal direction of cuprate superconductors, but conclusive tests require higher-resolution energy distribution curve data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting

Strongly anharmonic phonon properties of CuCl are investigated with a combination of first-principles simulations and inelastic neutron scattering measurements. An unusual quasiparticle peak in the spectral functions emerges with increasing temperature, in both simulations and measurements, emanating from exceptionally strong coupling between conventional phonon modes. Associated with this strong anharmonicity, the lattice thermal conductivity (κ) of CuCl is extremely low and exhibits anomalous, non-monotonic pressure dependence. We show how this behavior arises from nested phonon dispersions augmenting the phase space available for anharmonic three-phonon scattering processes, and contrast this mechanism with common arguments based on negative Grüneisen parameters. Here, these results demonstrate the importance of considering the topology of phonon dispersions toward understanding phonon scattering processes and designing new ultralow thermal conductivity materials for technological applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Dispersion, damping, and intensity of spin excitations in the monolayer ( Bi,Pb ) 2 ( Sr,La ) 2 CuO 6 + δ cuprate superconductor family

Using Cu-${L}_{3}$ edge resonant inelastic x-ray scattering (RIXS) we measured here the dispersion and damping of spin excitations (magnons and paramagnons) in the high-${T}_{\mathrm{c}}$ superconductor ${(\text{Bi,Pb})}_{2}{(\text{Sr,La})}_{2}{\mathrm{CuO}}_{6+{\delta}}$ (Bi2201), for a large doping range across the phase diagram $(0.03{\lesssim}p{\lesssim}0.21)$. Selected measurements with full polarization analysis unambiguously demonstrate the spin-flip character of these excitations, even in the overdoped sample. We find that the undamped frequencies increase slightly with doping for all accessible momenta, while the damping grows rapidly, faster in the $(0,0){\rightarrow}(0.5,0.5)$ nodal direction than in the $(0,0){\rightarrow}(0.5,0)$ antinodal direction. We compare the experimental results to numerically exact determinant quantum Monte Carlo (DQMC) calculations that provide the spin dynamical structure factor $S(\mathbf{Q},{\omega})$ of the three-band Hubbard model. The theory reproduces well the momentum and doping dependence of the dispersions and spectral weights of magnetic excitations. These results provide compelling evidence that paramagnons, although increasingly damped, persist across the superconducting dome of the cuprate phase diagram; this implies that long-range antiferromagnetic correlations are quickly washed away, while short-range magnetic interactions are little affected by doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Observation of highly dispersive bands in pure thin film C 60

While long-theorized, the direct observation of multiple highly dispersive ${\mathrm{C}}_{60}$ valence bands has eluded researchers for more than two decades due to a variety of intrinsic and extrinsic factors. We report a realization of multiple highly dispersive (330–520 meV) valence bands in pure thin film ${\mathrm{C}}_{60}$ on a novel substrate—the three-dimensional topological insulator ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$—through the use of angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. The effects of this novel substrate reducing ${\mathrm{C}}_{60}$ rotational disorder are discussed. Our results provide important considerations for past and future band structure studies as well as the increasingly popular ${\mathrm{C}}_{60}$ electronic device applications, especially those making use of heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dispersive approach to two-photon exchange in elastic electron-proton scattering

We examine the two-photon exchange corrections to elastic electron-nucleon scattering within a dispersive approach, including contributions from both nucleon and Δ intermediate states. The dispersive analysis avoids off-shell uncertainties inherent in traditional approaches based on direct evaluation of loop diagrams, and guarantees the correct unitary behavior in the high energy limit. Using empirical information on the electromagnetic nucleon elastic and N Δ transition form factors, we compute the two-photon exchange corrections both algebraically and numerically. Finally, results are compared with recent measurements of e + p to e - p cross section ratios from the CLAS, VEPP-3 and OLYMPUS experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Resonant interaction between dispersive gravitational waves and scalar massive particles

The Klein-Gordon equation is solved in the curved background spacetime created by a dispersive gravitational wave. Unlike solutions of perturbed Einstein equations in vacuum, dispersive gravitational waves do not travel exactly at the speed of light. Consequently, the gravitational wave can resonantly exchange energy with scalar massive particles. Some details of the resonant interaction are displayed in a calculation demonstrating how relativistic particles (modeled by the Klein-Gordon equation), feeding on such gravitational waves, may be driven to extreme energies.

79 ASTRONOMY AND ASTROPHYSICS↗