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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

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

Experimental indication for band gap widening of chalcopyrite solar cell absorbers after potassium fluoride treatment

The implementation of potassium fluoride treatments as a doping and surface modification procedure in chalcopyrite absorber preparation has recently gained much interest since it led to new record efficiencies for this kind of solar cells. In the present work, Cu(In,Ga)Se{sub 2} absorbers have been evaporated on alkali containing Mo/soda-lime glass substrates. We report on compositional and electronic changes of the Cu(In,Ga)Se{sub 2} absorber surface as a result of a post deposition treatment with KF (KF PDT). In particular, by comparing standard X-ray photoelectron spectroscopy and synchrotron-based hard X-ray photoelectron spectroscopy (HAXPES), we are able to confirm a strong Cu depletion in the absorbers after the KF PDT which is limited to the very near surface region. As a result of the Cu depletion, we find a change of the valence band structure and a shift of the valence band onset by approximately 0.4 eV to lower binding energies which is tentatively explained by a band gap widening as expected for Cu deficient compounds. The KF PDT increased the open circuit voltage by 60–70 mV compared to the untreated absorbers, while the fill factor deteriorated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Reorientation of the ‘free OH’ group in the top-most layer of air/water interface of sodium fluoride aqueous solution probed with sum-frequency generation vibrational spectroscopy

Many experimental and theoretical studies have established the specific anion, as well as cation effects on the hydrogen-bond structures at the air/water interface of electrolyte solutions. However, the ion effects on the top-most layer of the air/water interface, which is signified by the non-hydrogen-bonded so-called ‘free O-H’ group, has not been discussed or studied. In this report, we present the measurement of changes of the orientational angle of the ‘free O-H’ group at the air/water interface of the sodium fluoride (NaF) solutions at different concentrations using the interface selective sum-frequency generation vibrational spectroscopy (SFG-VS) in the ssp and ppp polarizations. The polarization dependent SFG-VS results show that the average tilt angle of the ‘free O-H’ changes from about 35.3 degrees ± 0.5 degrees to 43.4 degrees ± 2.1degrees as the NaF concentration increase from 0 to 0.94M (nearly saturated). Such tilt angle change is around the axis of the other O-H group of the same water molecule at the top-most layer at the air/water interface that is hydrogen-bonded to the water molecules below the top-most layer. These results provide quantitative molecular details of the ion effects of the NaF salt on the structure of the water molecules at the top-most layer of the air/water interfacial, even though both the Na+ cation and the F- anion are believed to be among the most excluded ions from the air/water interface.

air-water interface↗
DOE OSTI2014

Polarization induced resistance switching effect in ferroelectric vinylidene-fluoride/trifluoroethylene copolymer ultrathin films

We observed a clear polarization reversal-induced resistance switching effect in ferroelectric Vinylidene-fluoride (VDF)/Trifluoroethylene (TrFE) copolymer thin films. Pt and Au were used as the bottom and top electrodes, respectively, and the thickness of the VDF/TrFE copolymer film was adjusted to be 10 nm. The conduction current was 100 times higher in the case of the spontaneous polarization of the VDF/TrFE film towards the Au electrode than that in the case of the opposite direction. This resistance switching was confirmed to be reproducible after 10 successive polarization reversals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Coplanar switching of polarization in thin films of vinylidene fluoride oligomers

Switching characteristics of vinylidene fluoride oligomer thin films with molecular chains aligned normal to the substrate and exhibiting a preferential in-plane polarization have been investigated using coplanar geometry of inter-digital electrodes via high-resolution piezoresponse force microscopy. It has been shown that in-plane switching proceeds via non-180° rotation of dipoles mediated by non-stochastic nucleation, expansion, and coalescence of domains. As-grown multidomain configuration is found to be strongly pinned aided by charged domain walls, and the electrically induced (in-plane) mono-domain states relax to the as-grown state. The observed coercive field (approximately 0.6 MV/m) is two to three orders of magnitude smaller than that for the oligomer films with out-of-plane polarization. It is suggested that the low steric hindrance to the rotation of molecular dipoles gives rise to the observed low coercive field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Cascaded Brillouin lasing in monolithic barium fluoride whispering gallery mode resonators

We report the observation of stimulated Brillouin scattering and lasing at 1550 nm in barium fluoride (BaF{sub 2}) crystal. Brillouin lasing was achieved with ultra-high quality (Q) factor monolithic whispering gallery mode mm-size disk resonators. Overmoded resonators were specifically used to provide cavity resonances for both the pump and all Brillouin Stokes waves. Single and multiple Brillouin Stokes radiations with frequency shift ranging from 8.2 GHz up to 49 GHz have been generated through cascaded Brillouin lasing. BaF{sub 2} resonator-based Brillouin lasing can find potential applications for high-coherence lasers and microwave photonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Resistance switching in polyvinylidene fluoride (PVDF) thin films

Polyvinylidene fluoride (PDVF), one of the best electrically active polymer material & an interesting candidate to address the electrical control of its functional properties like ferroelectricity, piezoelectricity, pyroelectricity etc. In the current work, with the help of spin coater and DC magnetron sputtering techniques, semi-crystallized PVDF thin films prominent in alpha phase is prepared in capacitor like structure and their electrical characterization is emphasized. In current-voltage (I-V) and resistance-voltage (R-V) measurements, clear nonlinearity and resistance switching has been observed for films prepared using 7 wt% 2-butanone and 7 wt% Dimethyl Sulfoxide (DMSO) solvents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Photoluminescence of radiation-induced color centers in lithium fluoride thin films for advanced diagnostics of proton beams

Systematic irradiation of thermally evaporated 0.8 μm thick polycrystalline lithium fluoride films on glass was performed by proton beams of 3 and 7 MeV energies, produced by a linear accelerator, in a fluence range from 10{sup 11} to 10{sup 15} protons/cm{sup 2}. The visible photoluminescence spectra of radiation-induced F{sub 2} and F{sub 3}{sup +} laser active color centers, which possess almost overlapping absorption bands at about 450 nm, were measured under laser pumping at 458 nm. On the basis of simulations of the linear energy transfer with proton penetration depth in LiF, it was possible to obtain the behavior of the measured integrated photoluminescence intensity of proton irradiated LiF films as a function of the deposited dose. The photoluminescence signal is linearly dependent on the deposited dose in the interval from 10{sup 3} to about 10{sup 6 }Gy, independently from the used proton energies. This behavior is very encouraging for the development of advanced solid state radiation detectors based on optically transparent LiF thin films for proton beam diagnostics and two-dimensional dose mapping.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic structures and geometries of the XF{sub 3} (X = Cl, Br, I, At) fluorides

The potential energy surfaces of the group 17 XF{sub 3} (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C{sub 2v} structures are computed for ClF{sub 3}, BrF{sub 3}, and IF{sub 3}, while we predict that an average D{sub 3h} structure would be experimentally observed for AtF{sub 3}. Electron correlation and scalar relativistic effects strongly reduce the energy difference between the D{sub 3h} geometry and the C{sub 2v} one, along the XF{sub 3} series, and in the X = At case, spin-orbit coupling also slightly reduces this energy difference. AtF{sub 3} is a borderline system where the D{sub 3h} structure becomes a minimum, i.e., the pseudo-Jahn-Teller effect is inhibited since electron correlation and scalar-relativistic effects create small energy barriers leading to the global C{sub 2v} minima, although both types of effects interfere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

An effect of the electrode material on space charge relaxation in ferroelectric copolymers of vinylidene fluoride

Processes of relaxation of space charges formed by impurities carriers in isotropic films of vinylidene fluoride and tetrafluoroethylene copolymers of the composition 71/29 and 94/6 were studied. Al and Au symmetric electrodes deposited by evaporation in vacuum have been used. In the case of Al electrodes at temperatures above 100 °C, giant low frequency dielectric dispersion was observed, while it is absent in films with Au electrodes. Causes of this phenomenon were studied by the X-ray photoelectron spectroscopy. It was shown that at Al deposition, new functional groups, such as Al-C, Al-F, and Al{sub 2}O{sub 3}, which are not characteristic of the copolymer film surface, formed. They were supposed to be traps for impurity carriers and because of this the electrode became partially blocked. This led to appearance of the giant electrode polarization on the metal-polymer boundary, which did not take place in the case of Au electrodes. Parameters of the Au4f line for the copolymer with different contents of fluorine atoms in the chain were analyzed. An increase in the number of these atoms was shown to result in the line shift to higher energies. This phenomenon was associated with an increase in the shift of the electron density from Au atoms to the F ones which has a high affinity to electrons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Band structure and phonon properties of lithium fluoride at high pressure

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

PHz current switching in calcium fluoride single crystal

We demonstrate that a current can be induced and switched in a sub-femtosecond time-scale in an insulating calcium fluoride single crystal by an intense optical field. This measurement indicates that a sizable current can be generated and also controlled by an optical field in a dielectric medium, implying the capability of rapid current switching at a rate of optical frequency, PHz (10{sup 15} Hz), which is a couple of orders of magnitude higher than that of contemporary electronic signal processing. This demonstration may serve to facilitate the development of ultrafast devices in PHz frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Mode-locked thulium-fluoride fibre laser with an adjustable pulse width using a nonlinear optical loop mirror

A mode-locked thulium-fluoride fibre laser with a tunable pulse width using a nonlinear optical loop mirror (NOLM) for operation in the S-band region is proposed and demonstrated. Stable dissipative soliton resonance (DSR) mode-locked pulses are obtained at a threshold pump power of 186.8 mW and maintain stability until a maximum pump power of 249.7 mW. Pulse width modulation of between 70.8 ns and 120.3 ns is obtained over the operating pump power range, with a fundamental frequency at 97.4 kHz. A maximum output power of 0.99 mW and a pulse energy of 10.21 nJ are obtained. The output pulse has a signal-to-noise ratio of 69 dB at the maximum pump power, indicating a highly stable output. The variable pulse width will find significant applications as modulated light sources for various optical and optoelectronic systems. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Morphological Characterization of Uranyl Fluoride Particles via Atomic Force Microscopy

Uranium hexafluoride (UF 6 ) undergoes a rapid hydrolysis reaction when exposed to atmospheric water. In addition to producing hazardous HF gas, the hydrolysis reaction produces uranyl fluoride (UO 2 F 2 ), a radioactive solid phase particulate material. Because of the technological utility of UF 6 in the nuclear fuel cycle, understanding the transport properties of UO 2 F 2 aerosol produced via UF 6 hydrolysis is important for accident scenarios. Moreover, the fundamental chemical and physical properties of the UF 6 hydrolysis reaction are not completely understood. Recently, several experiments on the aerosol phase properties of UO 2 F 2 produced in this way have shown that under most relevant conditions, the particle size distribution (PSD) of UO 2 F 2 can be extremely small, approximately 3 to 5 nm, which is well below the threshold that can be routinely observed via scanning electron microscopy (SEM). Although readily observable in the aerosol phase, observation of nanometer-sized particles in the condensed phase (i.e. deposited on surfaces) remains a challenge. Here, in this study, we have used atomic force microscopy (AFM) to study the PSD and morphological characteristics of UO 2 F 2 deposited at low and high concentrations under different humidity conditions, a primary variable in the hydrolysis reaction. Here, we find strong agreement between PSD measured in the aerosol phase via scanning mobility particle sizing and PSD measured via AFM, with particle sizes peaked below 4 nm for low-humidity conditions. At higher humidity, the distribution is centered around 5 to 10 nm but extends up to 20 nm. These results are in stark contrast to previous measurements using SEM that show PSD on the order of 300- to 1000-nm particle sizes; moreover, these are the first direct measurements of individual particles of UO 2 F 2 having been produced via UF 6 hydrolysis deposited on surfaces. These measurements, therefore, open a new avenue for collecting and detecting UO 2 F 2 in the condensed phase and further refine the PSD, which is critical for environmental transport determinations.

Uranium hexafluoride↗
DOE OSTI2014

Hydrogen fluoride toward luminous nearby galaxies: NGC 253 and NGC 4945

We present the detection of hydrogen fluoride (HF) in two luminous nearby galaxies, NGC 253 and NGC 4945 using the Heterodyne Instrument for the Far-Infrared on board the Herschel Space Observatory. The HF line toward NGC 253 has a P-Cygni profile, while an asymmetric absorption profile is seen toward NGC 4945. The P-Cygni profile in NGC 253 suggests an outflow of molecular gas with a mass of M(H{sub 2}){sub out} ∼ 1 × 10{sup 7} M {sub ☉} and an outflow rate as large as M-dot ∼6.4 M {sub ☉} yr{sup –1}. In the case of NGC 4945, the axisymmetric velocity components in the HF line profile are compatible with the interpretation of a fast-rotating nuclear ring surrounding the nucleus and the presence of inflowing gas. The gas falls into the nucleus with an inflow rate of ≤1.2 M {sub ☉} yr{sup –1}, inside an inner radius of ≤200 pc. The gas accretion rate to the central active galactic nucleus is much smaller, suggesting that the inflow may be triggering a nuclear starburst. From these results, the HF J = 1-0 line is seen to provide an important probe of the kinematics of absorbing material along the sight-line to nearby galaxies with bright dust continuum and a promising new tracer of molecular gas in high-redshift galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Hydrogen desorption from hydrogen fluoride and remote hydrogen plasma cleaned silicon carbide (0001) surfaces

Due to the extreme chemical inertness of silicon carbide (SiC), in-situ thermal desorption is commonly utilized as a means to remove surface contamination prior to initiating critical semiconductor processing steps such as epitaxy, gate dielectric formation, and contact metallization. In-situ thermal desorption and silicon sublimation has also recently become a popular method for epitaxial growth of mono and few layer graphene. Accordingly, numerous thermal desorption experiments of various processed silicon carbide surfaces have been performed, but have ignored the presence of hydrogen, which is ubiquitous throughout semiconductor processing. In this regard, the authors have performed a combined temperature programmed desorption (TPD) and x-ray photoelectron spectroscopy (XPS) investigation of the desorption of molecular hydrogen (H{sub 2}) and various other oxygen, carbon, and fluorine related species from ex-situ aqueous hydrogen fluoride (HF) and in-situ remote hydrogen plasma cleaned 6H-SiC (0001) surfaces. Using XPS, the authors observed that temperatures on the order of 700–1000 °C are needed to fully desorb C-H, C-O and Si-O species from these surfaces. However, using TPD, the authors observed H{sub 2} desorption at both lower temperatures (200–550 °C) as well as higher temperatures (>700 °C). The low temperature H{sub 2} desorption was deconvoluted into multiple desorption states that, based on similarities to H{sub 2} desorption from Si (111), were attributed to silicon mono, di, and trihydride surface species as well as hydrogen trapped by subsurface defects, steps, or dopants. The higher temperature H{sub 2} desorption was similarly attributed to H{sub 2} evolved from surface O-H groups at ∼750 °C as well as the liberation of H{sub 2} during Si-O desorption at temperatures >800 °C. These results indicate that while ex-situ aqueous HF processed 6H-SiC (0001) surfaces annealed at <700 °C remain terminated by some surface C–O and Si–O bonding, they may still exhibit significant chemical reactivity due to the creation of surface dangling bonds resulting from H{sub 2} desorption from previously undetected silicon hydride and surface hydroxide species.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Chemical Shift of the K{sub α1} and K{sub α2} Lines of the X-ray Emission Spectrum of Yb(II)/Yb(III) Fluorides: a Quantum-Chemical Investigation

Chemical shifts of the K{sub α1} and K{sub α2} lines (the 2p{sub 3/2} → 1s{sub 1/2} and 2p{sub 1/2} → 1s{sub 1/2} transitions, respectively) of the X-ray emission spectrum of the Yb atom in fluorides have been calculated by ab initio modeling the electronic structure. The valence transition Yb(II) → Yb(III) has been analyzed by examples of YbF{sub 2}, YbF{sub 3}, and Yb{sub 2}F{sub 4} molecules and YbF{sub 2}{sup +} cation. The relativistic pseudopotential and basis sets corresponding to it have been constructed for the ytterbium atom. They were used in calculations by the two-component noncollinear version of the density functional theory (DFT) with the PBE0 exchange-correlation functional. Results for the three-coordinated Yb(II) in the FYbF{sub 2}YbF dimer demonstrated a very weak dependence of the chemical shift on the coordination number of the Yb atom and on the molecular association of ytterbium difluoride. Chemical shifts of the X-ray emission spectrum for the ytterbium compound are related mainly to the change in the occupation of the 4 f shell.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Study of the growth and switching kinetics on ferroelectric nanocrystals of copolymer vinylidene fluoride and trifluoroethylene on an atomic force microscope

The growth of nanocrystals obtained from Langmuir-Blodgett films of ferroelectric copolymer consisting of 70% vinylidene fluoride and 30% trifluoroethylene has been investigated by atomic force microscopy (AFM). The radius and concentration of nanocrystals are found to depend on the annealing time of the film. A model for nanocrystal growth is proposed which yields adequate time dependences for nanocrystal size parameters. The switching kinetics of individual ferroelectric nanocrystals with an average diameter of 100-200 nm and a height of 15-20 nm has been investigated in the piezoelectric response mode. It is shown that the switching of nanocrystals has an activation character.

36 MATERIALS SCIENCE↗