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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Light scattering study of highly absorptive, non-fractal, hematite aggregates

In this paper, we present measurements of the scattered light intensity by aerosolized hematite aggregate particles. The measurements were made at a wavelength of 532 nm in the scattering angle range from 0.32° to 157°. Hematite has high values of the real and imaginary parts of the refractive index m = n + iκ = 3 + i0.5 at the studied wavelength. Scanning electron micrographs (SEM) indicated that the particles were aggregates whereas the optical microscope pictures showed that the aerosol had a bimodal distribution with effective mean diameters of roughly 1 and 10 µm. This is consistent with the light scattering results which displayed two Guinier regimes. The aggregates were composed of smaller grains with an approximate size of 200 nm. Ultra Small-Angle X-ray Scattering (USAXS) indicate that the aggregates were uniform and non-fractal. Mie calculations for a sphere equivalent to the aggregate size were compared to the experimentally observed results. The observed results showed an enhanced backscattering, whereas the Mie calculations did not due to the large imaginary part of the refractive index. Hematite aggregates were simulated by assuming they were composed of spherical monomers inside a spherical volume. Then the light scattering was calculated using the T-matrix method for these simulated aggregates. The calculated results show an enhanced backscattering. We present a dimensional analysis to estimate the extent of multiple scattering within the aggregate and find a correlation between the average number of scattering events within the aggregate and the enhancement in the backscattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dielectric relaxation of gamma irradiated muscovite mica

Highlights: • The present article reports the effect of gamma irradiation on the dielectric relaxation characteristics of muscovite mica. • Dielectric and electrical relaxations have been analyzed in the framework of dielectric permittivity, electric modulus and Cole–Cole formalisms. • The frequency dependent electrical conductivity has been rationalized using Johnsher’s universal power law. • The experimentally measured electric modulus and conductivity data have been fitted using Havriliak–Negami dielectric relaxation function. - Abstract: In the present research, the dielectric relaxation of gamma irradiated muscovite mica was studied in the frequency range of 0.1 Hz–10 MHz and temperature range of 653–853 K, using the dielectric permittivity, electric modulus and conductivity formalisms. The dielectric constants (ϵ′ and ϵ′′) are found to be high for gamma irradiated muscovite mica as compared to the pristine sample. The frequency dependence of the imaginary part of complex electric modulus (M′′) and dc conductivity data conforms Arrhenius law with single value of activation energy for pristine sample and two values of activation energy for gamma irradiated mica sample. The experimentally assessed electric modulus and conductivity information have been interpreted by the Havriliak–Negami dielectric relaxation explanation. Using the Cole–Cole framework, an analysis of real and imaginary characters of the electric modulus for pristine and gamma irradiated sample was executed which reflects the non-Debye relaxation mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic and electric modulus properties of In substituted Mg–Mn–Cu ferrites

Highlights: • Ferrite of composition Mg{sub 1−y}Cu{sub y}Mn{sub 0.1}In{sub x}Fe{sub 1.9−x}O{sub 4} with (0.0 ≤ x ≤ 0.4; y = 0.0; 0.1) has been synthesized. • Electric, magnetic and Mössbauer studies have been investigated. • The real and imaginary parts of electric modulus follow the Arrhenius law. • Saturation magnetization increases up to x = 0.2 and thereafter it decreases. • Good agreement between the magnetic and Mössbauer effect studies. - Abstract: Ferrite of composition Mg{sub (1−y)}Cu{sub (y)}Mn{sub (0.1)}In{sub (x)}Fe{sub (1.9−x)}O{sub 4} with (0.0 ≤ x ≤ 0.4; y = 0.0 and y = 0.1) has been synthesized by solid state reaction technique. X-ray diffraction (XRD) patterns of the samples indicated the formation of single-phase cubic spinel structure up to 0.2 and mixed phase for samples x ≥ 0.3. Vibrating sample magnetometer (VSM) measurements indicated that the saturation magnetization increases up to x = 0.2 and thereafter it decreases. Electric modulus analysis was used as a tool to analyze the electrical behavior of the samples. The activation energies extracted from real M′ (ω) and imaginary M″ (ω) peaks were found to follow the Arrhenius law. The area ratio of Fe{sup 3+} at the tetrahedral A- and octahedral B-sites was deduced from the spectral analysis of Mössbauer measurements. The results give evidence that In{sup 3+} replaces Fe{sup 3+} at A-site in the range (0.0 < x ≤ 0.2). As the In{sup 3+} content increases; it replaces Fe at B-site.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Characterization of electroless nickel-phosphorus plating for ultracold-neutron storage

Electroless nickel plating is an established industrial process that provides a robust and relatively low-cost coating suitable for transporting and storing ultracold neutrons (UCN). Using roughness measurements and UCN-storage experiments we characterized UCN guides made from polished aluminum or stainless-steel tubes plated by several vendors. All electroless nickel platings were similarly suited for UCN storage with an average loss probability per wall bounce of 2.8 • 10 -4 to 4.1 • 10 -4 for energies between 90 neV and 190 neV, or a ratio of imaginary to real Fermi potential η of 1.7 • 10 -4 to 3.3 • 10 -4 . Measurements at different elevations indicate that the energy dependence of UCN losses is well described by the imaginary Fermi potential. Some special considerations are required to avoid an increase in surface roughness during the plating process and hence a reduction in UCN transmission. Increased roughness had only a minor impact on storage properties. In conclusion, based on these findings we chose a vendor to plate the UCN-production vessel that will contain the superfluid-helium converter for the new TRIUMF UltraCold Advanced Neutron (TUCAN) source, achieving acceptable UCN-storage properties with η = 3.5(5)•10 -4 .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Structure Transformation and Cerium-Substituted Optical Response across the Carbonitridosilicate Solid Solution (La δ Y 1–δ ) 2 Si 4 N 6 C(δ = 0–0.5)

Following an investigation proving La 2 Si 4 N 6 C crystallizes in a monoclinic space group, isostructural to Y 2 Si 4 N 6 C, the reportedly hexagonal (La 0.5 Y 0.5 ) 2 Si 4 N 6 C was reinvestigated to examine the apparent crystal structure change across the solid solution. Initially, calculating the electronic structure and phonon density of states of (La 0.5 Y 0.5 ) 2 Si 4 N 6 C in the P6 3 mc space group revealed an imaginary phonon mode, which is indicative of a structural instability. Displacing the atoms along the pathway of the imaginary vibration led to a previously unreported space group for carbonitridosilicates, trigonal P31c. The assignment of the trigonal space group was subsequently confirmed by synthesizing (La 0.5 Y 0.5 ) 2 Si 4 N 6 C using high-temperature, solid state synthesis and analyzing the crystal structure with high-resolution synchrotron X-ray powder diffraction. Preparing the solid solution, (La δ Y 1–δ ) 1.98 Ce 0.02 Si 4 N 6 C (δ = 0–0.5), showed that the crystal structure changes from the monoclinic to the trigonal space group at δ ≈ 0.25. Finally, substituting Ce 3+ in the crystal structure to investigate the optical response via steady-state luminescent and photoluminescent quantum yield measurements reveals severe luminescent quenching with increasing La 3+ content, due to a combination of absorption of luminescence by the host structure and thermal quenching. Here, these results display the virtue of combining computational and experimental techniques to solve inorganic crystal structures and assess potential phosphor hosts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Superabsorbing, Artificial Metal Films Constructed from Semiconductor Nanoantennas

In 1934, Wilhelm Woltersdorff demonstrated that the absorption of light in an ultrathin, freestanding film is fundamentally limited to 50%. He concluded that reaching this limit would require a film with a real-valued sheet resistance that is exactly equal to R = η/2 ≈ 188.5Ω/$\square$, where η=√μ 0 /ϵ 0 is the impedance of free space. This condition can be closely approximated over a wide frequency range in metals that feature a large imaginary relative permittivity ε r ", that is, a real-valued conductivity σ = ε 0 ε r "ω. A thin, continuous sheet of semiconductor material does not facilitate such strong absorption as its complex-valued permittivity with both large real and imaginary components preclude effective impedance matching. Here, we show how a semiconductor metafilm constructed from optically resonant semiconductor nanostructures can be created whose optical response mimics that of a metallic sheet. Because of this reason, the fundamental absorption limit mentioned above can also be reached with semiconductor materials, opening up new opportunities for the design of ultrathin optoelectronic and light harvesting devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Machine-learning guided search for phonon-mediated superconductivity in boron and carbon compounds

We present a workflow that iteratively combines ab-initio calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter of which have been largely overlooked in previous studies. Electron-phonon coupling (EPC) properties and critical temperature (T c ) of 417 boron, carbon, and borocarbide compounds have been calculated with density functional perturbation theory (DFPT) and isotropic Eliashberg approximation. Our study addresses T c convergence of Brillouin zone sampling with an ansatz test, stabilizing imaginary phonon modes for significant EPC contributions, and comparing the performance of two ML models, especially when including compounds of dynamical instability. We predict a few promising superconducting compounds with formation energy just above the ground state convex hull, such as Ca 5 B 3 N 6 (35 K), TaNbC 2 (28.4 K), Nb 3 B 3 C (16.4 K), Y 2 B 3 C 2 (4.0 K), Pd 3 CaB (7.0 K), MoRuB 2 (15.6 K), RuVB 2 (15.0 K), RuSc 3 C 4 (6.6 K) among others.

Nepal, Niraj K. [Ames Laboratory (AMES), Ames, IA ↗
DOE OSTI2026

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate available ab initio methods for modeling XRTS spectra, as well as a host of other dynamic material properties. However, strong thermal excitations, along with the need to account for variations in temperature and density as well as the finite size of the detector significantly increase the computational cost of TDDFT simulations compared to ambient conditions. In this work, we present a broadly applicable method for optimizing and enhancing the efficiency of TDDFT calculations. Our approach is based on a one-to-one mapping between the dynamic structure factor and the imaginary time density–density correlation function, which naturally emerges in Feynman’s path integral formulation of quantum many-body theory. Specifically, we combine rigorous convergence tests in the imaginary time domain with a constraints-based attenuation of narrow-band fluctuations to improve the efficiency of TDDFT modeling without the introduction of any significant bias. As a result, we can report a speed-up by up to an order of magnitude, thus substantially reducing the burden of computational cost required for XRTS analysis.

Moldabekov, Zhandos A. [Helmholtz-Zentrum Dresden-↗
DOE OSTI2013

Analytical representation for pp elastic scattering at 7 TeV

A precise analysis is performed of the recent pp elastic data at 7 TeV in terms of its real and imaginary amplitudes, that are fully disentangled, consistently with dispersion relations for amplitudes and for slopes. Real and imaginary slopes B{sub R} and B{sub I}, treated as independent quantities, influence the whole t-range and the determination of the total cross section {sigma}. The treatment includes extension to the universal perturbative tail at large |t|. Consistency is obtained in the values of {sigma}, ratio {rho}, B{sub R} and B{sub I} determined in forward and full-t approaches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Resonant electromagnetic scattering in anisotropic layered media

The resonant excitation of an electromagnetic guided mode of a slab structure by exterior radiation results in anomalous scattering behavior, including sharp energy-transmission anomalies and field amplification around the frequency of the slab mode. In the case of a periodically layered ambient medium, anisotropy serves to couple the slab mode to radiation. Exact expressions for scattering phenomena are proved by analyzing a pole of the full scattering matrix as it moves off the real frequency axis into the lower half complex plane under a detuning of the wavevector parallel to the slab. The real pole is the frequency of a perfect (infinite Q) guided mode, which becomes lossy as the frequency gains an imaginary part. This work extends results of Shipman and Venakides to evanescent source fields and two-dimensional parallel wavevector and demonstrates by example how the latter allows one to control independently the width and central frequency of a resonance by varying the angle of incidence of the source field. The analysis relies on two nondegeneracy conditions of the complex dispersion relation for slab modes (relating poles of the scattering matrix to wavevector), which were assumed in previous works and are proved in this work for layered media. One of them asserts that the dispersion relation near the wavevector κ and frequency ω of a perfect guided mode is the zero set of a simple eigenvalue ℓ(κ, ω), and the other relates ∂ℓ/∂ω to the total energy of the mode, thereby implying that this derivative is nonzero.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: A path for the optimization of low-energy many-body bases

A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo, J. Chem. Phys. 136, 204101 (2012)] and some ideas of the correlation function Monte Carlo approach [D. M. Ceperley and B. Bernu, J. Chem. Phys. 89, 6316 (1988)]. In order to allow the evolution in imaginary time to describe the density matrix, we remove the fixed-node restriction using complex antisymmetric guiding wave functions. In the process we obtain a parallel algorithm that optimizes a small subspace of the many-body Hilbert space to provide maximum overlap with the subspace spanned by the lowest-energy eigenstates of a many-body Hamiltonian. We show in a model system that the partition function is progressively maximized within this subspace. We show that the subspace spanned by the small basis systematically converges towards the subspace spanned by the lowest energy eigenstates. Possible applications of this method for calculating the thermodynamic properties of many-body systems near the ground state are discussed. The resulting basis can also be used to accelerate the calculation of the ground or excited states with quantum Monte Carlo.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Optical analysis of TlInS{sub 2x}Se{sub 2(1−x)} mixed crystals

The ellipsometry measurements were carried out on TlInS{sub 2x}Se{sub 2(1−x)} mixed crystals in the spectral range of 1.5–6.0 eV at room temperature. The refractive index, extinction coefficient, real and imaginary parts of dielectric function were found as a result of ellipsometric measurements. The energies of interband transitions (critical point energies) of the TlInS{sub 2x}Se{sub 2(1−x)} mixed crystals were obtained by means of the second derivative of the real and imaginary parts of dielectric function. The variation of the critical point energies with the isomorphic anion substitution that is sulfur for selenium atoms was established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral representation in the set of nuclear coordinates and electronic states to provide continuous equations of motion that describe the quantized, electronically non-adiabatic dynamics of the system. KC-RPMD preserves the favorable properties of the usual RPMD formulation in the position representation, including rigorous detailed balance, time-reversal symmetry, and invariance of reaction rate calculations to the choice of dividing surface. However, the new method overcomes significant shortcomings of position-representation RPMD by enabling the description of non-adiabatic transitions between states associated with general, many-electron wavefunctions and by accurately describing deep-tunneling processes across asymmetric barriers. We demonstrate that KC-RPMD yields excellent numerical results for a range of model systems, including a simple avoided-crossing reaction and condensed-phase electron-transfer reactions across multiple regimes for the electronic coupling and thermodynamic driving force.

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

Measurement of local internal friction in metallic glasses

Atomic force acoustic microscopy (AFAM), an advanced scanning probe microscopy technique, has been used to measure local elastic properties with a spatial resolution given by the tip-sample contact radius. AFAM is based on inducing out-of-plane vibrations in the specimen. The vibrations are sensed by the AFM cantilever from by the photodiode signal when its tip is in contact with the material under test. To measure local damping, the inverse quality factor Q{sup −1} of the resonance curve is usually evaluated. Here, from the contact-resonance spectra obtained, we determine the real and imaginary part of the contact stiffness k* and from these two quantities the local damping factor Q{sub loc}{sup −1} is obtained which is proportional to the imaginary part γ of the contact stiffness. The evaluation of the data is based on the cantilever's mass distribution with damped flexural modes and not on an effective point-mass approximation for the cantilever’s motion. The given equation is simple to use and has been employed to study the local Q{sub loc}{sup −1} of amorphous PdCuSi metallic glass and its crystalline counterpart as a function of position of the AFM tip on the surface. The width of the distribution changes dramatically from the amorphous to the crystalline state as expected from the consequences of the potential-energy landscape picture. The center value of the distribution curve for Q{sub loc}{sup −1} coincides very well with published data, based on global ultrasonic or internal friction measurements. This is compared to Q{sub loc}{sup −1} measured in crystalline SrTiO{sub 3}, which exhibits a narrow distribution, as expected.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Structural and dielectric properties of Ba{sub 2}LaSbO{sub 6} ceramics

The ceramic Ba{sub 2}LaSbO{sub 6} (BLS) is synthesized by the solid state reaction technique. The Rietveld refinement of X-ray diffraction pattern at room temperature shows Monoclinic P2{sub 1}/n space group symmetry with lattice parameter a = 6.0720 (0) Å, b = 6.1058 (3) Å, c = 8.6016 (6) Å and β =89.7091 ° (8). Dielectric study of sample has been performed in the temperature range from 30 °C to 300 °C in the frequency range 50 Hz to 1.1 MHz. Dielectric relaxation peaks are observed in the imaginary part of complex permittivity of the spectra. The frequency dependence of real and imaginary parts of dielectric permittivity is analyzed using Cole-Cole model. The temperature dependent relaxation time is found to obey the Arrhenius law having activation energy 0.48 eV which indicates that the conduction mechanism in the materials may be due to polaron hopping based on electron carriers. The complex plane plots of BLS shows the presence of both grain and grain boundary effects. Conductivity spectra follow the power law.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A super-compact metamaterial absorber cell in L-band

A super-compact metamaterial absorber (SMA) unit cell in L band (1–2 GHz) is proposed, which is composed of a pair of electric ring resonator (ERR) and its complementary ERR (CERR) with a high dielectric substrate sandwiched in between. The CERR has a cross sectional area where approximately the etched copper foil in ERR is now retained, and the remaining region is now etched. In contract with quarter-wavelength (λ/4) thickness which is required for conventional absorbers, the largest in-plane dimension and thickness of the SMA cell are only λ/33 and λ/250, respectively, leading to a super compact cell volume. While traditionally the long straight wire is introduced in electric-LC resonators for increasing inductance, the CERR achieves similar inductance with much shorter lengths. Thus, its cell dimensions can be drastically reduced without compromising its performance. In addition, simulations together with an automated phase correction algorithm show that the SMA is a type of metamaterial possessing simultaneous negative electric permittivity (NEP) and negative magnetic permeability (NMP). Further the SMA has a very large imaginary part of the NEP and NMP, resulting in significantly large imaginary part of the refractive index at resonant frequency. These properties are well suited to design excellent absorbers. In addition, numerical results demonstrate that the maximum absorption coefficient of the SMA can reach greater than 99% at resonant frequency, and the full-width half-maximum is roughly 1% of the operating frequency, and a wide incident angle of ±49° over 90% absorption. Meanwhile, it is pointed out that this type of absorber is rather sensitive to polarization characteristic of the incident electromagnetic wave.

36 MATERIALS SCIENCE↗