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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 OSTI2014

Effects of ternary mixed crystal and size on optical phonons in wurtzite nitride core-shell nanowires

Within the framework of dielectric continuum and Loudon's uniaxial crystal models, existence conditions dependent on components and frequencies for optical phonons in wurtzite nitride core-shell nanowires (CSNWs) are discussed to obtain dispersion relations and electrostatic potentials of optical phonons in In{sub x}Ga{sub 1−x}N/GaN CSNWs. The results show that there may be four types of optical phonons in In{sub x}Ga{sub 1−x}N/GaN CSNWs for a given ternary mixed crystal (TMC) component due to the phonon dispersion anisotropy. This property is analogous to wurtzite planar heterojunctions. Among the optical phonons, there are two types of quasi-confined optical (QCO) phonons (named, respectively, as QCO-A and QCO-B), one type of interface (IF) phonons and propagating (PR) phonons existing in certain component and frequency domains while the dispersion relations and electrostatic potentials of same type of optical phonons vary with components. Furthermore, the size effect on optical phonons in CSNWs is also discussed. The dispersion relations of IF and QCO-A are independent of the boundary location of CSNWs. Meanwhile, dispersion relations and electrostatic potentials of QCO-B and PR phonons vary obviously with size, especially, when the ratio of a core radius to a shell radius is small, and dispersion relation curves of PR phonons appear to be close to each other, whereas, this phenomenon disappears when the ratio becomes large. Based on our conclusions, one can further discuss photoelectric properties in nitride CSNWs consisting of TMCs associated with optical phonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dynamic polarization of carbon nano-structures by charged particles

A brief review is presented of several models used to describe dynamic polarization of carbon nanostructures by charged particles moving in a broad range of incident velocities. For low-energy excitations of graphene we use the polarization function for its π electron bands in the Dirac cone approximations within a dielectric response approach that includes the transverse optical phonons in a polar substrate. For high-energy excitations by fast electrons we use a two-dimensional hydrodynamic model for the π and σ electron systems in the sp{sup 2} bonded carbon with various geometrical shapes. In particular, we use second quantization of the hydrodynamic model to show that large numbers of plasmons may be excited by moderately fast electrons in a C{sub 60} molecule. Results of the theoretical modeling are compared with several experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Multimer formation in one-dimensional two-component gases and trimer phase in the asymmetric attractive Hubbard model

We consider two-component one-dimensional quantum gases at special imbalanced commensurabilities which lead to the formation of multimer (multiparticle bound-states) as the dominant order parameter. Luttinger liquid theory supports a mode-locking mechanism in which mass (or velocity) asymmetry is identified as the key ingredient to stabilize such states. While the scenario is valid both in the continuum and on a lattice, the effects of umklapp terms relevant for densities commensurate with the lattice spacing are also mentioned. These ideas are illustrated and confronted with the physics of the asymmetric (mass-imbalanced) fermionic Hubbard model with attractive interactions and densities such that a trimer phase can be stabilized. Phase diagrams are computed using density-matrix renormalization group techniques, showing the important role of the total density in achieving the latter phase. The effective physics of the trimer gas is studied as well. Last, the effect of a parabolic confinement and the emergence of a crystal phase of trimers are briefly addressed. This model has connections with the physics of imbalanced two-component fermionic gases and Bose-Fermi mixtures as the latter gives a good phenomenological description of the numerics in the strong-coupling regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Uniform and nonuniform thermal switching of magnetic particles

The pulse-noise method to systems of classical spins weakly interacting with the bath has been applied to study thermally activated escape of magnetic nanoparticles over the uniform and nonuniform energy barriers at intermediate and low damping. The validity of approximating a single-domain particle by a single spin is investigated. Barriers for a nonuniform escape of elongated particles for the uniaxial model with transverse and longitudinal field have been worked out. Pulse-noise computations have been done for finite magnetic chains. The linear stability of the uniform barrier state has been investigated. The crossover between uniform and nonuniform barrier states has been researched with the help of the variational approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Communication: Electron diffraction of ferrocene in superfluid helium droplets

We report electron diffraction of ferrocene doped in superfluid helium droplets. By taking advantage of the velocity slip in our pulsed droplet beam using a pulsed electron gun, and by doping with a high concentration of ferrocene delivered via a pulsed valve, we can obtain high quality diffraction images from singly doped droplets. Under the optimal doping conditions, 80% of the droplets sampled in the electron beam are doped with just one ferrocene molecule. Extension of this size selection method to dopant clusters has also been demonstrated. However, incomplete separation of dopant clusters might require deconvolution and modeling of the doping process. This method can be used for studies of nucleation processes in superfluid helium droplets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Exactly soluble model of boundary degeneracy

We investigate the topological degeneracy that can be realized in Abelian fractional quantum spin Hall states with multiply connected gapped boundaries. Such a topological degeneracy (also dubbed as “boundary degeneracy”) does not require superconducting proximity effect and can be created by simply applying a depletion gate to the quantum spin Hall material and using a generic spin-mixing term (e.g., due to backscattering) to gap out the edge modes. We construct an exactly soluble microscopic model manifesting this topological degeneracy and solve it using the recently developed technique [S. Ganeshan and M. Levin, Phys. Rev. B 93, 075118 (2016)]. The corresponding string operators spanning this degeneracy are explicitly calculated. It is argued that the proposed scheme is experimentally reasonable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Refractive index of lithium fluoride at high dynamic stresses

Alkali halides are prototypical ionic solids whose refractive index is a fundamental property related to their lattice structure and ionic polarizability. In particular, lithium fluoride (LiF) has the largest band gap of any known transparent material and maintains transparency at high pressures, making it well suited for use as an optical window in dynamic compression experiments. While empirical fits to the measured density dependence of the refractive index have been provided, a model that is valid over the entire pressure range of experiments and based on a polarization-based theoretical description is lacking. We present a refractive index model for dynamically compressed LiF based on the Lorentz-Lorenz equation, where the molecular polarizability is determined using a single oscillator model with a strain polarizability parameter Λ=0.73. Here, we show that our modeling approach provides an excellent match to the LiF refractive index data for both shock and ramp compression experiments to 900 GPa (density compression greater than threefold). Additionally, updated fits are provided to determine the refractive index correction for LiF windows used in dynamic compression experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Phenomenological three-orbital spin-fermion model for cuprates

A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is proposed and investigated via Monte Carlo simulations. The strong Coulomb repulsion among d electrons in the Cu orbitals is phenomenologically replaced by an exchange coupling between the spins of the itinerant electrons and localized spins at the Cu sites, formally similar to double-exchange models for manganites. This interaction induces a charge-transfer insulator gap in the undoped case (five electrons per unit cell). Adding a small antiferromagnetic Heisenberg coupling between localized spins reinforces the global tendency towards antiferromagnetic order. To perform numerical calculations the localized spins are considered classical as in previous related efforts. Here, undoped and doped 8×8 clusters are analyzed in a wide range of temperatures. The numerical results reproduce experimental features in the one-particle spectral function and the density of states, such as: (i) the formation of a Zhang-Rice-like band with a dispersion on the order of ~0.5 eV and with rotational symmetry about the wave-vector (π/2,π/2) at the top of the band and (ii) the opening of a pseudogap at the chemical potential upon doping. We also observed incipient tendencies towards spin incommensurability. This simple model allows for an unbiased study of charge-transfer insulators and offers a formalism intermediate between standard mean-field approximations that fail at finite temperatures in regimes with short-range order and sophisticated quantum Monte Carlo techniques that suffer sign problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Plate Fin Heat Exchanger Model with Axial Conduction and Variable Properties

Future superconducting radio frequency (SRF) cavities, as part of Project X at Fermilab, will be cooled to superfluid helium temperatures by a cryogenic distribution system supplying cold supercritical helium. To reduce vapor fraction during the final Joule-Thomson (J-T) expansion into the superfluid helium cooling bath, counter-flow, plate-fin heat exchangers will be utilized. Due to their compact size and ease of fabrication, plate-fin heat exchangers are an effective option. However, the design of compact and high-effectiveness cryogenic heat exchangers operating at liquid helium temperatures requires consideration of axial heat conduction along the direction of flow, in addition to variable fluid properties. Here we present a numerical model that includes the effects of axial conduction and variable properties for a plate fin heat exchanger. The model is used to guide design decisions on heat exchanger material choice and geometry. In addition, the J-T expansion process is modeled with the heat exchanger to analyze the effect of heat load and cryogenic supply parameters. A numerical model that includes the effects of axial conduction and variable properties for a plate fin heat exchanger was developed and the effect of various design parameters on overall heat exchanger size was investigated. It was found that highly conductive metals should be avoided in the design of compact JT heat exchangers. For the geometry considered, the optimal conductivity is around 3.5 W/m-K and can range from 0.3-10 W/m-K without a large loss in performance. The model was implemented with an isenthalpic expansion process. Increasing the cold side inlet temperature from 2K to 2.2 K decreased the liquid fraction from 0.856 to 0.839 which corresponds to a 0.12 g/s increase in supercritical helium supply needed to maintain liquid level in the cooling bath. Lastly, it was found that the effectiveness increased when the heat load was below the design value. Therefore, the heat exchanger should be sized on the high end of the required heat load.

43 PARTICLE ACCELERATORS↗
DOE OSTI2010

Collective modes in asymmetric ultracold Fermi systems

We derive the long wavelength effective action for the collective modes in systems of fermions interacting via a short-range s-wave attraction, featuring unequal chemical potentials for the two fermionic species (asymmetric systems). As a consequence of the attractive interaction, fermions form a condensate that spontaneously breaks the U(1) symmetry associated with total number conservation. Therefore at sufficiently small temperatures and asymmetries, the system is a superfluid. We reproduce previous results for the stability conditions of the system as a function of the four-fermion coupling and asymmetry. We obtain these results analyzing the coefficients of the low energy effective Lagrangian of the modes describing fluctuations in the magnitude (Higgs mode) and in the phase (Nambu-Goldstone, or Anderson-Bogoliubov, mode) of the difermion condensate. We find that for certain values of parameters, the mass of the Higgs mode decreases with increasing mismatch between the chemical potentials of the two populations, if we keep the scattering length and the gap parameter constant. Furthermore, we find that the energy cost for creating a position dependent fluctuation of the condensate is constant in the gapped region and increases in the gapless region. These two features may lead to experimentally detectable effects. As an example, we argue that if the superfluid is put in rotation, the square of the radius of the outer core of a vortex should sharply increase on increasing the asymmetry, when we pass through the relevant region in the gapless superfluid phase. Finally, by gauging the global U(1) symmetry, we relate the coefficients of the effective Lagrangian of the Nambu-Goldstone mode with the screening masses of the gauge field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Magnetic state of K0.8Fe1.6Se2 from a five-orbital Hubbard model in the Hartree-Fock approximation

Motivated by the recent discovery of Fe-based superconductors close to an antiferromagnetic insulator in the experimental phase diagram, here the five-orbital Hubbard model (without lattice distortions) is studied using the real-space Hartree-Fock approximation, employing a 10 10 Fe cluster with Fe vacancies in a5 5 pattern. Varying the Hubbard and Hund couplings, and at electronic density n = 6.0, the phase diagram contains an insulating state with the same spin pattern as observed experimentally, involving 2 2 ferromagnetic plaquettes coupled with one another antiferromagnetically. The presence of local ferromagnetic tendencies is in qualitative agreement with Lanczos results for the three-orbital model also reported here. The magnetic moment 3 B /Fe is in good agreement with experiments. Several other phases are also stabilized in the phase diagram, in agreement with recent calculations using phenomenological models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effects of two-temperature model on cascade evolution in Ni and NiFe

We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A study of the convective flow as a function of external parameters in a high-pressure metal halide discharge lamp (HgDyI{sub 3})

This paper deals with the modelling of the convection processes in metal–halide lamp discharges (HgDyI{sub 3}). For this, we realized a 3D model, a steady, direct current powered and time-depending model for the solution of conservation equations relative to mass, momentum, and energy. After validation, this model was applied to the study of the effect of some parameters that have appeared on major transport phenomena of mass and energy in studying the lamp. Indeed, the electric current, the atomic ratio (Hg/Dy), and the effect of the convective transport have been studied.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Application of the variational autoencoder to detect the critical points of the anisotropic Ising model

We generalize the previous study on the application of variational autoencoders to the two-dimensional Ising model to a system with anisotropy. Due to the self-duality property of the system, the critical points can be located exactly for the entire range of anisotropic coupling. This presents an excellent test bed for the validity of using a variational autoencoder to characterize an anisotropic classical model. Furthermore, we reproduce the phase diagram for a wide range of anisotropic couplings and temperatures via a variational autoencoder without the explicit construction of an order parameter. Considering that the partition function of ($d$ + 1)-dimensional anisotropic models can be mapped to that of the $d$-dimensional quantum spin models, the present study provides numerical evidence that a variational autoencoder can be applied to analyze quantum systems via the quantum Monte Carlo method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Single-ion anisotropy is necessary and appropriate to study the magnetic behavior of ${\mathrm{Tb}}^{3+}$ moments with ${J}_{\text{eff}}=\frac{1}{2}$ on the honeycomb lattice in ${\mathrm{Tb}}_{2}{\mathrm{Ir}}_{3}{\mathrm{Ga}}_{9}$

By developing models of increasing complexity, we show that a model without single-ion anisotropy (SIA) cannot explain the magnetic properties of J eff = 1 / 2 Tb 3+ moments in the orthorhombically distorted, honeycomb material Tb 2 Ir 3 Ga 9 . In four different models for the magnetization of a single honeycomb layer, the only sources of anisotropy are symmetric exchange interactions J nαβ = J nβα along three different bonds n , an anisotropic $\underline{g}$ tensor, and a Dzyalloshinskii-Moriya interaction (asymmetric exchange) that produces the observed canted moment along b . With 21 parameters, the best such model yields χ 2 = 0.065 , which is substantially smaller than χ 2 = 0.112 obtained using a Heisenberg model containing six parameters including easy-axis anisotropy. However, models without SIA fail to reproduce the linear dependence of the magnetization with a field perpendicular to the Ising axis while predicting a saturation magnetization that is far too low. Due to the complex crystal-field environments, we argue that SIA is necessary to study low-symmetry, three-dimensional J eff = 1 / 2 materials containing Tb 3+ ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Distribution of interevent avalanche times in disordered and frustrated spin systems

Hysteresis loops and the associated avalanche statistics of spin systems, such as the random-field Ising and Edwards-Anderson spin-glass models, have been extensively studied. A particular focus has been on self-organized criticality, manifest in power-law distributions of avalanche sizes. Considerably less work has been done on the statistics of the times between avalanches. This paper considers this issue, generalizing the work of Nampoothiri et al. [Phys. Rev. E 96, 032107 (2017)] in one space dimension to higher space dimensions. In addition to the interevent statistics of all avalanches, we also consider what happens when events are restricted to those exceeding a certain threshold size. Doing so raises the possibility of altering the definition of time to count the number of small events between the large ones, which provides for an analog to the concept of natural time introduced by the geophysics community with the goal of predicting patterns in seismic events. Furthermore, we analyze the distribution of time and natural time intervals both in the case of models that include only nearest-neighbor interactions, as well as models with (sparse) long-range couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Hysteresis Cycle and Magnetization Behaviors of a Mixed-Spin (7/2, 3/2) Ferrimagnetic Ising Model: Monte Carlo Investigation

The effects of single-ion anisotropies and an external magnetic field on the magnetization of the mixed-spin (7/2, 3/2) ferrimagnetic Ising system are investigated within Monte Carlo simulation. Under certain values of the physical parameters, multiple hysteresis loop behaviors such as double, triple, and quintuple hysteresis cycles have been observed. Particularly, the superparamagnetic phase has been shown. The ground-state phase diagrams are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Exact excited states of nonintegrable models

We discuss a method of numerically identifying exact energy eigenstates for a finite system, whose form can then be obtained analytically. We demonstrate our method by identifying and deriving exact analytic expressions for several excited states, including an infinite tower, of the one-dimensional spin-1 Affleck-Kennedy-Lieb-Tasaki (AKLT) model, a celebrated nonintegrable model. The states thus obtained for the AKLT model can be interpreted as from one to an extensive number of quasiparticles on the ground state or on the highest excited state when written in terms of dimers. Included in these exact states is a tower of states spanning energies from the ground state to the highest excited state. Here, some of the states of the tower appear to be in the bulk of the energy spectrum, allowing us to make conjectures on the strong eigenstate thermalization hypothesis. We also generalize these exact states including the tower of states to the generalized integer spin AKLT models. Furthermore, we establish a correspondence between some of our states and those of the Majumdar-Ghosh model, yet another nonintegrable model, and extend our construction to the generalized integer spin AKLT models.

1-dimensional spin chains↗