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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Quantum size effects and tunable visible photoluminescence in a-Si:H/nc-Si:H superlattices

Quantum size effects are commonly observed in semiconductor nanocrystals and quantum dots. Here, we demonstrate unexpected quantum size effects in an unusual bulk system with multiple interfaces, consisting of alternating layers of nanocrystalline silicon (nc-Si:H) and amorphous silicon (a-Si:H) material thin films. The nc-Si:H layers consist of silicon nanocrystals embedded in an amorphous matrix, with an amorphous-crystalline interface separating the two structures. Plasma-enhanced chemical vapor deposition was utilized to grow nanocrystalline-amorphous silicon superlattices with a varying thickness of the nanocrystalline layer. Strong visible photoluminescence at room temperature was deconvoluted into individual peaks. As the nanocrystalline silicon layer thickness was increased from 5 to 20 nm, the photoluminescence spectra red-shifted with the emission wavelength varying as d 2 (d is the size of the nanocrystallites), the characteristic signature underlying quantum size effects. The size d of the nanocrystals was estimated by the measured shift of the Raman peak, and could be tuned by varying the thickness of the nc-Si:H layers. High resolution transmission electron microscopy show nanocrystals with a narrow size distribution, in an amorphous matrix. We also observe long wavelength photoluminescence from interfacial states that leads to persistent photconductivity. In conclusion nanocrystalline-amorphous superlattices offer a unique pathway for synthesizing embedded nanocrystals with controlled sizes and photonic signatures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Pressure-induced reversible phase transition in thiourea dioxide crystal

The effect of high pressure on the crystal structure of thiourea dioxide has been investigated by Raman spectroscopy and angle-dispersive X-ray diffraction (ADXRD) in a diamond anvil cell up to 10.3 GPa. The marked changes in the Raman spectra at 3.7 GPa strongly indicated a structural phase transition associated with the distortions of hydrogen bonding. There were no further changes up to the maximum pressure of 10.3 GPa and the observed transition was completely reversible when the system was brought back to ambient pressure. This transition was further confirmed by the changes of ADXRD spectra. The high-pressure phase was indexed and refined to an orthorhombic structure with a possible space group Pbam. The results from the first-principles calculations suggested that this phase transition was mainly related to the changes of hydrogen-bonded networks in thiourea dioxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Generating optical supercontinuum and frequency comb in tenuous plasmas

There are several mechanisms by which the frequency spectrum of a laser broadens when it propagates at near-relativistic intensity in a tenuous plasma. Focusing on one-dimensional effects, we identify two strong optical nonlinearities, namely, four-wave mixing (FWM) and forward Raman scattering (FRS), for creating octave-wide spectra. FWM dominates the interaction when the laser pulse is short and intense, and its combination with phase modulation produces a symmetrically broadened supercontinuum. FRS dominates when the laser pulse is long and relatively weak, and it broadens the laser spectrum mainly toward lower frequencies and produces a frequency comb. The frequency chirping combined with group velocity dispersion compresses the laser pulse, causing higher peak intensity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Magnetized laser–plasma interactions in high-energy-density systems: Parallel propagation

In this study, we investigate parametric processes in magnetized plasmas, driven by a large-amplitude pump light wave. Our focus is on laser–plasma interactions relevant to high-energy-density (HED) systems, such as the National Ignition Facility and the Sandia MagLIF concept. We present a self-contained derivation of a “parametric” dispersion relation for magnetized three-wave interactions, meaning the pump wave is included in the equilibrium, similar to the unmagnetized work of Drake et al., Phys. Fluids 17, 778 (1974). For this, we use a multi-species plasma fluid model and Maxwell's equations. The application of an external B field causes right- and left-polarized light waves to propagate with differing phase velocities. This leads to Faraday rotation of the polarization, which can be significant in HED conditions. Phase-matching and linear wave dispersion relations show that Raman and Brillouin scattering have modified spectra due to the background B field, though this effect is usually small in systems of current practical interest. We study a scattering process we call stimulated whistler scattering, where a light wave decays to an electromagnetic whistler wave (ω≲ω ce ) and a Langmuir wave. This only occurs in the presence of an external B field, which is required for the whistler wave to exist.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Interaction of Polymethyl Methacrylate with Boehmite-Filmed Aluminum Cladding Under Gamma Irradiation

This paper presents an overview of ongoing work to qualify the Advanced Test Reactor (ATR) driver fuel elements that have been affected by irradiation-degraded polymethyl methacrylate (PMMA) flux wands. Irradiation testing was performed on PMMA material in contact with aluminum clad material. The cladding was prefilmed with a boehmite oxide layer, an important feature of the ATR driver fuel. The effects on the boehmite layer due to gamma irradiation of the PMMA-aluminum clad system were investigated. PMMA embrittlement, followed by softening and degradation, occurred at high radiation levels. Adhesion between the cladding and irradiated PMMA was observed. Flow testing at prototypic ATR flow rates demonstrated the effective removal of the adhered material. Measurements of the boehmite layer thickness were performed, and Raman spectroscopy was utilized to detect the presence of boehmite in the irradiated PMMA material.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Uncovering electron-phonon scattering and phonon dynamics in type-I Weyl semimetals

Studies of topological semimetals have revealed spectacular transport phenomena spanning extreme magnetoresistance effects and ultrahigh mobilities. As phonon dynamics and electron-phonon scattering play a critical role in the electrical and thermal transport, in this work we pursue a fundamental understanding of these effects in type-I Weyl semimetals NbAs and TaAs. In the temperature-dependent Raman spectra of NbAs we reveal a previously unreported Fano line shape, a signature stemming from the electron-phonon interaction. Additionally, the temperature dependence of the A 1 phonon linewidths in both NbAs and TaAs strongly deviate from the standard model of anharmonic decay. To capture the mechanisms responsible for the observed Fano asymmetry and the atypical phonon linewidth, we present first-principles calculations of the phonon self-energy correction due to the electron-phonon interaction. Through this study of the phonon dynamics and electron-phonon interaction in these Weyl semimetals, we consider specific microscopic pathways which could contribute to the nature of their macroscopic transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Enhanced Formation of Solvent-Shared Ion Pairs in Aqueous Calcium Perchlorate Solution toward Saturated Concentration or Deep Supercooling Temperature and Its Effects on the Water Structure

As a candidate of Martian salts, calcium perchlorate [Ca(ClO 4 ) 2 ] has the potential to stabilize liquid water on the Martian surface because of its hygroscopicity and low freezing temperature when forming aqueous solution. These two properties of electrolytes in general have been suggested to result from the specific cation–anion–water interaction (ion pairing) that interrupts the structure of solvent water. To investigate how this concentration-dependent and temperature-dependent ion pairing process in aqueous Ca(ClO 4 ) 2 solution leads to its high hygroscopic property and the extreme low eutectic temperature, we have conducted two sets of experiments. First, the effects of concentration on aqueous calcium perchlorate from 3 to 7.86 m on ion pairing were investigated using Raman spectroscopy. Deconvolution of the Raman symmetric stretching band (ν 1 ) of ClO 4 – showed the enhanced formation of solvent-shared ion pairs upon increasing salt concentration at room temperature. We have confirmed that the low tendency of forming contact ion pairs in concentrated solution contributes to the high hygroscopicity of the salt. Second, the near eutectic samples were studied as a function of temperature by both combined differential scanning calorimetry–Raman spectroscopic experiments and in situ X-ray diffraction. The number of solvent-shared ion pairs was found to increase with decreasing temperature when cooled below the temperature of maximum density of the solution, driven by a change in water toward an ice-like structure in the supercooled regime. The massive presence of solvent-shared ion pairs in turn limits the development of the long-range order in the tetrahedral networks of water molecules, which is responsible for the extremely low eutectic point and deep supercooling effects observed in the Ca(ClO 4 ) 2 –H 2 O system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Footprints of Kitaev spin liquid in the Fano lineshape of Raman-active optical phonons

We develop a theoretical description of the Raman spectroscopy in the spin-phonon-coupled Kitaev system and show that it can provide observable signatures of fractionalized excitations characteristic of the underlying spin-liquid phase. In particular, we obtain the explicit form of the phonon modes and construct the coupling Hamiltonian based on the D 3d symmetry. We then systematically compute the Raman intensity and show that the spin-phonon coupling renormalizes phonon propagators and generates the salient Fano lineshape. We find that the temperature evolution of the Fano lineshape displays two crossovers, and the low-temperature crossover shows pronounced magnetic-field dependence. We thus identify the observable effect of the Majorana fermions and the Z2 gauge fluxes encoded in the Fano lineshape. Our results are consistent with the phonon Raman scattering experiments in the candidate material α-RuCl 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermal conductivity of vertically aligned carbon nanotube arrays: Growth conditions and tube inhomogeneity

The thermal conductivity of vertically aligned carbon nanotube arrays (VACNTAs) grown on silicon dioxide substrates via chemical vapor deposition is measured using a 3ω technique. For each sample, the VACNTA layer and substrate are pressed to a heating line at varying pressures to extract the sample's thermophysical properties. The nanotubes' structure is observed via transmission electron microscopy and Raman spectroscopy. The presence of hydrogen and water vapor in the fabrication process is tuned to observe the effect on measured thermal properties. The presence of iron catalyst particles within the individual nanotubes prevents the array from achieving the overall thermal conductivity anticipated based on reported measurements of individual nanotubes and the packing density.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Low-Frequency Interlayer Breathing Modes in Few-Layer Black Phosphorus

As a new two-dimensional layered material, black phosphorus (BP) is a very promising material for nanoelectronics and nano-optoelectronics. We use Raman spectroscopy and first-principles theory to characterize and understand low-frequency (LF) interlayer breathing modes (<100 cm-1) in few-layer BP for the first time. Using laser polarization dependence study and group theory analysis the breathing modes are assigned to Ag symmetry. Compared to the high-frequency (HF) Raman modes, the LF breathing modes are considerably more sensitive to interlayer coupling and thus their frequencies show stronger dependence on the number of layers. Hence, they constitute an effective means to probe both the crystalline orientation and thickness of few-layer BP. Furthermore, the temperature dependence shows that the breathing modes have a harmonic behavior, in contrast to HF Raman modes which exhibit anharmonicity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Novel multiferroic state and ME enhancement by breaking the AFM frustration in LuMn 1-x O 3

This study provides a comprehensive insight into the effects of controlled off-stoichiometry on the structural and multiferroic properties of the hexagonal manganite LuMn 1-x O 3+δ (x = 0.02; δ ~ 0), supported by neutron powder diffraction measurements confirming single phase P6 3 cm symmetry and evidencing a relevant ferromagnetic component, below T N ~ 90 K, which breaks the archetypal geometrically frustrated antiferromagnetic state typically ascribed to LuMnO 3 . Furthermore, the perturbations in the triangular disposition of spins prompt an additional electric polarization contribution and a clear enhancement of the magnetoelectric coupling which are in good agreement with the results of first principles calculations. In addition, Raman spectroscopy, dielectric permittivity, pyroelectric current and magnetic measurements as a function of temperature point out the precursor effects of the magnetic phase transitions involving a strong coupling between spins, lattice and electric order, even above the Néel temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

SERS-based ssDNA composition analysis with inhomogeneous peak broadening and reservoir computing

Surface-enhanced Raman spectroscopy employed in conjunction with post-processing machine learning methods is a promising technique for effective data analysis, allowing one to enhance the molecular and chemical composition analysis of information rich DNA molecules. In this work, we report on a room temperature inhomogeneous broadening as a function of the increased adenine concentration and employ this feature to develop one-dimensional and two dimensional chemical composition classification models of 200 long single stranded DNA sequences. Afterwards, we develop a reservoir computing chemical composition classification scheme of the same molecules and demonstrate enhanced performance that does not rely on manual feature identification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Raman linewidths and rotationally inelastic collision rates in nitrogen

Using the N2-N2 interaction potential of van der Avoird et al. (1986) rotationally inelastic collision cross sections have been computed within the infinite order sudden (IOS) approximation, assuming the molecules are distinguishable. Methods for enforcing detailed balance and correcting for effects of inelasticity, which are ignored in the IOS approximation, are considered, including the energy corrected sudden (ECS) method. Suitably averaged cross sections are compared with experimental Raman Q-branch linewidths for temperatures from 295 to 1500 K and with recently measured room temperature state-to-state rates. Agreement is rather good, especially if ECS corrections are applied.

Green, Sheldon↗
DOE OSTI2024

Effects of Na deficiency on spin dynamics in the Mott insulating Na 4−x Ir 3 O 8

Here, we report on Raman scattering and 23 Na nuclear magnetic resonance (NMR) investigations of j eff = 1/2 hyperkagome antiferromagnet Na 4−x Ir 3 O 8 , which lies in the Mott insulating state. Our Raman scattering experiments unveil remarkable parallels between the magnetic excitations of the pristine Na 4 Ir 3 O 8 and the Kitaev honeycomb material Na 2 IrO 3 , which are characterized by dominant fractional spinon excitations. In the case of moderate Na-deficient Na 4−x Ir 3 O 8 , however, a substantial suppression of the magnetic excitations is observed, alluding to the notable influence of charge fluctuations on spin dynamics. In addition, our site-specific 23 Na NMR measurements offer further insights into the spin dynamics when a minor concentration of holes is introduced into a spin-orbit coupled Mott insulator. Specifically, the spin-lattice relaxation rate 1/ T 1 reveals the emergence of pseudogaplike correlations at the Na(2) site, alongside a critical slowing down behavior at the Na(1) and Na(3) sites. These findings showcase the intricate interplay between itinerant holes and magnetic correlations in a spin-liquid-like background.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Reply to Comment on Polymorphism in the 1:1 Charge-Transfer Complex DBTTF-TCNQ and Its Effects on Optical and Electronic Properties

In the article “Polymorphism in the 1:1 Charge-Transfer Complex DBTTF-TCNQ and Its Effects on Optical and Electronic Properties”,1 we reported on two polymorphs of the charge-transfer complex dibenzotetrathiafulvalene–7,7,8,8-tetracyanoquinodimethane (DBTTF-TCNQ). The X-ray photoelectron spectroscopy (XPS) measurements performed on each crystal type confirmed the donor:acceptor (D:A) stoichiometry for the previously known α-polymorph and identified it as the same (1:1) for the newly discovered β-polymorph. Selected area electron diffraction confirmed the uniqueness of the crystal structure of each polymorph, though the thin nature of the β-crystals precluded the complete determination of the crystal structure. Nonetheless, a combination of spectroscopic methods, including optical absorption, XPS, infrared (IR) spectroscopy, and density functional theory (DFT) allowed us to propose a crystal structure for the β-polymorph. The structural differences between the two polymorphs manifested themselves in a differing value of the degree of charge transfer between the donor and acceptor species, ρ, as determined via shifts in the agυ4 mode measured using Raman spectroscopy,2 and differing electrical properties. Additionally, when the crystals were used to fabricate field-effect transistors, the α-polymorph was found to be ambipolar with higher electron mobility than a hole mobility, while the β-polymorph was also found to be ambipolar, but with a higher hole mobility than electron mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Anharmonicity in light scattering by optical phonons in GaAs 1- x Bi x

We present a Raman spectroscopic study of GaAs 1-x Bi x epilayers grown by molecular beam epitaxy. We have investigated the anharmonic effect on the GaAs-like longitudinal optical phonon mode (LO' GaAs ) of GaAs 1-x Bi x for different Bi concentrations at various temperatures. The results are analyzed in terms of the anharmonic damping effect induced by thermal and compositional disorder. We have observed that the anharmonicity increases with Bi concentration in GaAs 1-x Bi x as evident from the increase in the anharmonicity constants. Additionally, the anharmonic lifetime of the optical phonon decreases with increasing Bi concentration in GaAs 1-x Bi x .

36 MATERIALS SCIENCE↗