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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 1,225 records · Page 68
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DOE OSTI2015

Noise elimination algorithm for modal analysis

Modal analysis is an ongoing interdisciplinary physical issue. Modal parameters estimation is applied to determine the dynamic characteristics of structures under vibration excitation. Modal analysis is more challenging for the measured vibration response signals are contaminated with noise. This study develops a mathematical algorithm of structured low rank approximation combined with the complex exponential method to estimate the modal parameters. Physical experiments using a steel cantilever beam with ten accelerometers mounted, excited by an impulse load, demonstrate that this method can significantly eliminate noise from measured signals and accurately identify the modal frequencies and damping ratios. This study provides a fundamental mechanism of noise elimination using structured low rank approximation in physical fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic structure of spinel oxides ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}: A first principle study

The electronic structure spinel ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4} were studied by the self-consistent tight-binding linearized muffin-tin orbital method with the atomic sphere approximation. The calculated results predict these zinc-based spinel oxides to be direct-gap materials. The direct gap at Γ is found to value 3.9 eV for ZnSc{sub 2}O{sub 4} and 3.4 eV for ZnY{sub 2}O{sub 4}. The systematic decrease in the gap is attributed to the presence of 3d orbital’s of Zn and Sc/Y and the associated p–d hybridization in the upper valence band of ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}. The value of lattice parameters, band gap, bulk modulus, are deduced and reported for the first time to our knowledge.

36 MATERIALS SCIENCE↗
DOE OSTI2015

3D numerical simulation of the long range propagation of acoustical shock waves through a heterogeneous and moving medium

Many situations involve the propagation of acoustical shock waves through flows. Natural sources such as lightning, volcano explosions, or meteoroid atmospheric entries, emit loud, low frequency, and impulsive sound that is influenced by atmospheric wind and turbulence. The sonic boom produced by a supersonic aircraft and explosion noises are examples of intense anthropogenic sources in the atmosphere. The Buzz-Saw-Noise produced by turbo-engine fan blades rotating at supersonic speed also propagates in a fast flow within the engine nacelle. Simulating these situations is challenging, given the 3D nature of the problem, the long range propagation distances relative to the central wavelength, the strongly nonlinear behavior of shocks associated to a wide-band spectrum, and finally the key role of the flow motion. With this in view, the so-called FLHOWARD (acronym for FLow and Heterogeneous One-Way Approximation for Resolution of Diffraction) method is presented with three-dimensional applications. A scalar nonlinear wave equation is established in the framework of atmospheric applications, assuming weak heterogeneities and a slow wind. It takes into account diffraction, absorption and relaxation properties of the atmosphere, quadratic nonlinearities including weak shock waves, heterogeneities of the medium in sound speed and density, and presence of a flow (assuming a mean stratified wind and 3D turbulent ? flow fluctuations of smaller amplitude). This equation is solved in the framework of the one-way method. A split-step technique allows the splitting of the non-linear wave equation into simpler equations, each corresponding to a physical effect. Each sub-equation is solved using an analytical method if possible, and finite-differences otherwise. Nonlinear effects are solved in the time domain, and others in the frequency domain. Homogeneous diffraction is handled by means of the angular spectrum method. Ground is assumed perfectly flat and rigid. Due to the 3D aspect, the code was massively parallelized using the single program, multiple data paradigm with the Message Passing Interfaces (MPI) for distributed memory architectures. This allows us to handle problems in the order of a thousand billion mesh points in the four dimensions (3 dimensions of space plus time). The validity of the method has been thoroughly evaluated on many cases with known solutions: linear piston, scattering of plane wave by a heterogeneous sphere, propagation in a waveguide with a shear flow, scattering by a finite amplitude vortex and nonlinear propagation in a thermoviscous medium. This validation process allows for a detailed assessment of the advantages and limitations of the method. Finally, applications to atmospheric propagation of shock waves will be presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The acceleration of electrons at a spherical coronal shock in a streamer-like coronal field

We study the effect of large-scale coronal magnetic field on the electron acceleration at a spherical coronal shock using a test-particle method. The coronal field is approximated by an analytical solution with a streamer-like magnetic field featured by partially open magnetic field and a current sheet at the equator atop the closed region. It shows that the closed field plays the role of a trapping agency of shock-accelerated electrons, allowing for repetitive reflection and acceleration, therefore can greatly enhance the shock-electron acceleration efficiency. It is found that, with an ad hoc pitch-angle scattering, electron injected in the open field at the shock flank can be accelerated to high energies as well. In addition, if the shock is faster or stronger, a relatively harder electron energy spectrum and a larger maximum energy can be achieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural phase transition and electronic properties in samarium chalcogenides

The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Properties of samarium nitride: First principle calculations

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of samarium nitride at ambient and high pressure. As a function of volume, the total energy is evaluated. The phase transition pressure for this compound was found to be 6.0 GPa and it is transform from NaCl to CsCl-type structure. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in SmN compound. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural and electronic properties of thallium compounds

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT

Density functional theory (DFT) is widely applied to both molecules and materials, but well known energetic delocalization and static correlation errors in practical exchange-correlation approximations limit quantitative accuracy. Common methods that correct energetic delocalization errors, such as the Hubbard U correction in DFT+U or Hartree-Fock exchange in global hybrids, do so at the cost of worsening static correlation errors. We recently introduced an alternate approach [Bajaj et al., J. Chem. Phys. 147, 191101 (2017)] known as judiciously modified DFT (jmDFT), wherein the deviation from exact behavior of semilocal functionals over both fractional spin and charge, i.e., the so-called flat plane, was used to motivate functional forms of second order analytic corrections. In this work, we introduce fully nonempirical expressions for all four coefficients in a DFT+U+J-inspired form of jmDFT, where all coefficients are obtained only from energies and eigenvalues of the integer-electron systems. We show good agreement for U and J coefficients obtained nonempirically as compared with the results of numerical fitting in a jmDFT U+J/J' correction. Incorporating the fully nonempirical jmDFT correction reduces and even eliminates the fractional spin error at the same time as eliminating the energetic delocalization error. We show that this approach extends beyond s-electron systems to higher angular momentum cases including p- and d-electrons. Finally, we diagnose some shortcomings of the current jmDFT approach that limit its ability to improve upon DFT results for cases such as weakly bound anions due to poor underlying semilocal functional behavior.

Delocalization↗
DOE OSTI2024

Exact wave solver for nonparaxial laser beam propagation

Simulations of inertial confinement fusion (ICF) experiments require high-fidelity models for laser beam propagation in a nonuniform plasma with varying index of refraction. We describe a new numerical wave solver that is applicable to centimeter-scale length plasmas encountered in indirect drive ICF applications. The one-way Helmholtz equation (OHE) generalizes the time-harmonic paraxial wave equation to large angles. Here, we present a methodology to numerically evaluate the exact solution to the OHE. This solution is computed by analytically advancing eigenfunctions of the one-way Helmholtz operator along a propagation direction and is applicable to any given index of a refraction profile. We compare our exact method with a commonly used approximate split-step technique for solving the OHE. As a test problem, we consider nonparaxial propagation of Gaussian and speckled beams in a plasma density channel with internal reflection. We find that the split-step approach incurs significant errors compared to the exact solution computed using the novel algorithm.

Belyaev, Mikhail A. (ORCID:0000000224908887)↗
DOE OSTI2013

K-inflationary power spectra at second order

Within the class of inflationary models, k-inflation represents the most general single field framework that can be associated with an effective quadratic action for the curvature perturbations and a varying speed of sound. The incoming flow of high-precision cosmological data, such as those from the Planck satellite and small scale Cosmic Microwave Background (CMB) experiments, calls for greater accuracy in the inflationary predictions. In this work, we calculate for the first time the next-to-next-to-leading order scalar and tensor primordial power spectra in k-inflation needed in order to obtain robust constraints on the inflationary theory. The method used is the uniform approximation together with a second order expansion in the Hubble and sound flow functions. Our result is checked in various limits in which it reduces to already known situations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Neutral pion reconstruction using machine learning in the experiment at 〈E ν〉 6 GeV

This paper presents a novel neutral-pion reconstruction that takes advantage of the machine learning technique of semantic segmentation using MINERvA data collected between 2013–2017, with an average neutrino energy of 6 GeV. Semantic segmentation improves the purity of neutral pion reconstruction from two γs from 70.7 ± 0.9% to 89.3 ± 0.7% and improves the efficiency of the reconstruction by approximately 40%. We demonstrate our method in a charged current neutral pion production analysis where a single neutral pion is reconstructed. This technique is applicable to modern tracking calorimeters, such as the new generation of liquid-argon time projection chambers, exposed to neutrino beams with 〈E ν〉 between 1–10 GeV. In such experiments it can facilitate the identification of ionization hits which are associated with electromagnetic showers, thereby enabling improved reconstruction of charged-current νe events arising from νμ → νe appearance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Photon scattering by a 4π -spherically-focused ultrastrong electromagnetic wave

The scattering of high-power probe laser pulses by tightly focused ultrastrong laser pulses has been investigated through a semiclassical approach using a perturbative method based on the Born approximation. Under a 4π-spherically-focused ultrastrong light field, the electric permittivity and magnetic permeability tensors for vacuum are calculated from the Euler-Heisenberg Lagrangian to show the nonlinear birefringent property of vacuum. And, from permittivity and permeability tensors, the scattering potential is derived for the Born approximation. The first-order solution of the Born approximation is taken as an electric field scattered from the 4π-spherically-focused laser pulse when a probe laser pulse propagates through the focused laser field. The differential cross section of the nonlinear birefringent vacuum is derived, and the number of photons scattered from the nonlinear birefringent vacuum is analyzed in the laser power range of 10-1000 PW.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Convergent close-coupling calculations of electron scattering on LiH

Cross sections for electron scattering on the ground state of LiH are calculated using the molecular convergent close-coupling method. The fixed-nuclei approximation is utilized, and calculations are performed at the mean internuclear separation of 3.06 𝑎 0 for projectile energies ranging from 0.1 to 500 eV. Here, a model-potential approach is utilized to treat the LiH molecule as a two-electron system, and good agreement is found with the literature for various properties of the structure model. Cross sections are presented for elastic scattering, excitation to several electronic states, and ionization. Comparison is made with existing results, and qualitative agreement is found with small close-coupling calculations at low projectile energies. Good agreement is found with first-order results at high projectile energies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Dynamics of a qubit in a high-impedance transmission line from a bath perspective

We investigate the quantum dynamics of a generic model of light-matter interaction in the context of high-impedance waveguides, focusing on the behavior of the photonic states generated in the waveguide. The model treated consists simply of a two-level system coupled to a bosonic bath (the Ohmic spin-boson model). Quantum quenches as well as scattering of an incident coherent pulse are studied using two complementary methods. First, we develop an approximate ansatz for the electromagnetic waves based on a single multimode coherent state wave function; formally, this approach combines in a single framework ideas from adiabatic renormalization, the Born-Markov approximation, and input-output theory. Second, we present numerically exact results for scattering of a weak intensity pulse by using numerical renormalization group (NRG) calculations. NRG provides a benchmark for any linear response property throughout the ultrastrong-coupling regime. We find that in a sudden quantum quench, the coherent state approach produces physical artifacts, such as improper relaxation to the steady state. These previously unnoticed problems are related to the simplified form of the ansatz that generates spurious correlations within the bath. In the scattering problem, NRG is used to find the transmission and reflection of a single photon, as well as the inelastic scattering of that single photon. Simple analytical formulas are established and tested against the NRG data that predict quantitatively the transport coefficients for up to moderate environmental impedance. These formulas resolve pending issues regarding the presence of inelastic losses in the spin-boson model near absorption resonances, and could be used for comparison to experiments in Josephson waveguide quantum electrodynamics. Finally, the scattering results using the coherent state wave-function approach are compared favorably to the NRG results for very weak incident intensity. Finally, we end our study by presenting results at higher power where the response of the system is nonlinear.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Pressure effects on the electronic structure and superconductivity of ( TaNb ) 0.67 ( HfZrTi ) 0.33 high entropy alloy

Effects of pressure on the electronic structure, electron-phonon interaction and superconductivity of the high entropy alloy (TaNb) 0.67 (HfZrTi) 0.33 , is studied in the range from 0 to 100 GPa. Electronic structure is calculated using the Korringa-Kohn-Rostoker method and the coherent potential approximation. Effects of pressure on the lattice dynamics were simulated using the Debye- Gru ¨neisen model, and the Gruneisen parameter at ambient conditions, Debye temperature and Sommerfeld electronic heat capacity coefficient were additionally experimentally determined. The electron-phonon coupling parameter λ is calculated using the McMillan-Hopfield parameters, computed in the rigid muffin tin approximation. We find, that the system undergoes the Lifshitz transition, as one of the bands cross the Fermi level at elevated pressures. The electron-phonon coupling parameter ? decreases above 10 GPa, however, calculated superconducting Tc increases up to 40 - 50 GPa and later is stabilized at the larger value than for the ambient conditions, in agreement with the experimental findings. Our results show, that the evolution of Tc with pressure in (TaNb) 0.67 (HfZrTi) 0.33 can be very well explained by the classical electron-phonon mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver

In this work, we investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation (DCA-DMET). Both methods are applied to the half-filled one- and two-dimensional Hubbard models using a sign-problem free auxiliary-field quantum Monte Carlo impurity solver, which allows for the treatment of large impurity clusters of up to 100 sites. While CDMET is more accurate at smaller impurity cluster sizes, DCA-DMET exhibits faster asymptotic convergence towards the thermodynamic limit. We use our two formulations to produce new accurate estimates for the energy and local moment of the two-dimensional Hubbard model for U/t=2,4,6. These results compare favorably with the best data available in the literature, and help resolve earlier uncertainties in the moment for U/t=2.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and FLEX results [Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and RPA+FLEX results]

Here, we study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (FLEX). Our calculations reveal that FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gapped spin excitations at large momentum transfer that remain gapless within the FLEX approximation. For the charge response, FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard U values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Learning from many collider events at once

There have been a number of recent proposals to enhance the performance of machine learning strategies for collider physics by combining many distinct events into a single ensemble feature. To evaluate the efficacy of these proposals, we study the connection between single-event classifiers and multievent classifiers under the assumption that collider events are independent and identically distributed. We show how one can build optimal multievent classifiers from single-event classifiers, and we also show how to construct multievent classifiers such that they produce optimal single-event classifiers. This is illustrated for a Gaussian example as well as for classification tasks relevant for searches and measurements at the Large Hadron Collider. We extend our discussion to regression tasks by showing how they can be phrased in terms of parametrized classifiers. Empirically, we find that training a single-event (per-instance) classifier is more effective than training a multievent (per-ensemble) classifier, as least for the cases we studied, and we relate this fact to properties of the loss function gradient in the two cases. While we did not identify a clear benefit from using multievent classifiers in the collider context, we speculate on the potential value of these methods in cases involving only approximate independence, as relevant for jet substructure studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗