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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

High-field critical current enhancement by irradiation induced correlated and random defects in (Ba{sub 0.6}K{sub 0.4})Fe{sub 2}As{sub 2}

Mixed pinning landscapes in superconductors are emerging as an effective strategy to achieve high critical currents in high, applied magnetic fields. Here, we use heavy-ion and proton irradiation to create correlated and point defects to explore the vortex pinning behavior of each and combined constituent defects in the iron-based superconductor Ba{sub 0.6}K{sub 0.4}Fe{sub 2}As{sub 2} and find that the pinning mechanisms are non-additive. The major effect of p-irradiation in mixed pinning landscapes is the generation of field-independent critical currents in very high fields. At 7 T ‖ c and 5 K, the critical current density exceeds 5 MA/cm{sup 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nitrogen-induced reconstruction and faceting of Re(112{sup ¯}1)

The surface morphology of Re(112{sup ¯}1), tailored on the nanometer scale by kinetic control of nitrogen, has been investigated using low energy electron diffraction, scanning tunneling microscopy, Auger electron spectroscopy, and density functional theory (DFT) in combination with the ab initio atomistic thermodynamics approach. Experiments show that when exposing to NH{sub 3} (>0.5 L) at 300 K followed by annealing in ultra-high vacuum at 700 K or 900 K, the initially planar Re(112{sup ¯}1) surface becomes (2 × 1) reconstructed or partially faceted, respectively. Upon annealing in 100 L NH{sub 3} at 900 K, Re(112{sup ¯}1) becomes fully faceted and covered by N. The fully faceted surface consists of two-sided ridges formed by (134{sup ¯}2) and (314{sup ¯}2) facets. The (2 × 1) reconstruction may serve as a precursor state for faceting of Re(112{sup ¯}1). The DFT calculations provide an atomistic understanding of facet formation in terms of binding sites and energies of N on Re surfaces of the substrate and facets as well as the corresponding surface phase diagram. The N-covered faceted Re(112{sup ¯}1) surfaces are promising nanoscale model catalysts and nanotemplates. Our findings should be of importance for the design and development of Re-based heterogeneous catalysts operating under nitrogen-rich conditions.

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

Origin of stress gradients induced in capped, copper metallization

Stress gradients generated near the top surface of Cu thin films by capping layers, as measured using a combination of conventional and glancing incidence x-ray diffraction, exhibit heterogeneous behavior that is directly related to plastic anisotropy within the Cu grains. A comparison of stress gradients measured from several x-ray reflections to their corresponding Schmid factors yields a consistent, critical resolved shear stress. The results experimentally verify that dislocation-mediated plasticity is responsible for the creation of stress gradients at the Cu film/cap interface. Depth-dependent measurements reveal that the observed gradients are localized to within 200 nm of this interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhanced Jahn-Teller response induced by low-dose 10 MeV I{sup +} irradiation of La{sub 0.7}Ca{sub 0.3}MnO{sub 3−δ} films

The structural response of pulsed laser deposited La{sub 0.7}Ca{sub 0.3}Mn0{sub 3−δ} films to low-level 10 MeV I{sup +} irradiation is correlated with magnetic and electronic properties. A series of annealed pulsed laser deposited films were subjected to ion irradiation at doses of 0.5–2.0 × 10{sup 13} 10 MeV iodine ions/cm{sup 2}. X-ray diffraction measurements show no measurable increase in the full width at half maximum values of major reflections before and after irradiation. Extended x-ray absorption fine structure analyses (EXAFS), employing both a model independent fitting using expanded cumulants as well as a nonlinear least squares multiple scattering model based on FEFF generated theoretical EXAFS data, were employed to measure local properties relative to the Mn ions. Increasing irradiation doses lead to an unambiguous evolution of MnO{sub 6} octahedra from highly symmetric (i.e., undistorted) to a clear bimodal structure in which the MnO{sub 6} octahedra are measured to undergo a c-axis stretching bearing resemblance to a Jahn-Teller distortion. Concomitantly, the metal to insulator transition temperature decreases more than 270 K and the magnetoresistance increases from 10{sup 2}% to 10{sup 6}%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Strain induced vortex-to-uniform polarization transitions in soft-ferroelectric nanoparticles

Domain structures of ferroelectric polarization in patterned nanostructures depend sensitively on an interplay between their geometry and crystallographic anisotropy. In the recently predicted layered perovskite PbSr2Ti2O7 [S. M. Nakhmanson and I. Naumov, Phys. Rev. Lett. 104, 097601 (2010)], the in-plane anisotropy can be controlled by strain to be along in-plane [110]-directions or to vanish, in which case the polarization is free to rotate in the perovskite-layer. Using a microscopic Landau-Ginzburg-Devonshire free energy functional theory, we demonstrate that the domain structure in patterned disks of PbSr2Ti2O7 can be varied between uniform polarization and a vortex structure, analogous to vortices in soft magnetic disks. This opens up the possibility of designing nanostructured layered materials whose dielectric response can be manipulated with small elastic distortions.

Lee, Byounghak↗
DOE OSTI2014

Turning things downside up: Adsorbate induced water flipping on Pt(111)

We have examined the adsorption of the weakly bound species N{sub 2}, O{sub 2}, CO, and Kr on the (√(37)×√(37))R25.3{sup ∘} water monolayer on Pt(111) using a combination of molecular beam dosing, infrared reflection absorption spectroscopy, and temperature programmed desorption. In contrast to multilayer crystalline ice, the adsorbate-free water monolayer is characterized by a lack of dangling OH bonds protruding into the vacuum (H-up). Instead, the non-hydrogen-bonded OH groups are oriented downward (H-down) to maximize their interaction with the underlying Pt(111) substrate. Adsorption of Kr and O{sub 2} have little effect on the structure and vibrational spectrum of the “√(37)” water monolayer while adsorption of both N{sub 2}, and CO are effective in “flipping” H-down water molecules into an H-up configuration. This “flipping” occurs readily upon adsorption at temperatures as low as 20 K and the water monolayer transforms back to the H-down, “√(37)” structure upon adsorbate desorption above 35 K, indicating small energy differences and barriers between the H-down and H-up configurations. The results suggest that converting water in the first layer from H-down to H-up is mediated by the electrostatic interactions between the water and the adsorbates.

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

Conformers, infrared spectrum, UV-induced photochemistry, and near-IR-induced generation of two rare conformers of matrix-isolated phenylglycine

The conformational space of α-phenylglycine (PG) have been investigated theoretically at both the DFT/B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of approximation. Seventeen different minima were found on the investigated potential energy surfaces, which are characterized by different dominant intramolecular interactions: type I conformers are stabilized by hydrogen bonds of the type N–H···O=C, type II by a strong O–H···N hydrogen bond, type III by weak N–H···O–H hydrogen bonds, and type IV by a C=O···H–C contact. The calculations indicate also that entropic effects are relevant in determining the equilibrium populations of the conformers of PG in the gas phase, in particular in the case of conformers of type II, where the strong intramolecular O–H···N hydrogen bond considerably diminishes entropy by reducing the conformational mobility of the molecule. In consonance with the relative energies of the conformers and barriers for conformational interconversion, only 3 conformers of PG were observed for the compound isolated in cryogenic Ar, Xe, and N{sub 2} matrices: the conformational ground state (ICa), and forms ICc and IITa. All other significantly populated conformers existing in the gas phase prior to deposition convert either to conformer ICa or to conformer ICc during matrix deposition. The experimental observation of ICc had never been achieved hitherto. Narrowband near-IR irradiation of the first overtone of νOH vibrational mode of ICa and ICc in nitrogen matrices (at 6910 and 6930 cm{sup −1}, respectively) led to selective generation of two additional conformers of high-energy, ITc and ITa, respectively, which were also observed experimentally for the first time. In addition, these experiments also provided the key information for the detailed vibrational characterization of the 3 conformers initially present in the matrices. On the other hand, UV irradiation (λ = 255 nm) of PG isolated in a xenon matrix revealed that PG undergoes facile photofragmentation through two photochemical pathways that are favored for different initial conformations of the reactant: (a) decarboxylation, leading to CO{sub 2} plus benzylamine (the dominant photofragmentation channel in PG cis-COOH conformers ICa and ICc) and (b) decarbonylation, with generation of CO plus benzonitrile, H{sub 2}O and H{sub 2} (prevalent in the case of the trans-COOH conformer, IITa)

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

Ordered horizontal Sb 2 Te 3 nanowires induced by femtosecond lasers

Nanowires are of intense interest on account of their ability to confine electronic and phononic excitations in narrow channels, leading to unique vibronic and optoelectronic properties. Most systems reported to date exhibit nanowire axes perpendicular to the substrate surface, while for many applications (e.g., photodetectors and sensors), a parallel orientation may be advantageous. Here in this paper, we report the formation of in-plane Sb 2 Te 3 nanowires using femtosecond laser irradiation. High-resolution scanning transmission electron microscopy imaging and element mapping reveal that an interesting laser-driven anion exchange mechanism is responsible for the nanowire formation. This development points the way to the scalable production of a distinct class of nanowire materials with in-plane geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Semiconductor nanowires (NWs) often contain a high density of twin defects that form a twin superlattice, but its effects on electronic properties are largely unknown. Here, nonadiabatic quantum molecular dynamics simulation shows unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective charge-recombination centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying surface-recombination processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Vibrational predissociation and vibrationally induced isomerization of 3-aminophenol-ammonia

We investigate the vibrational predissociation dynamics of the hydrogen-bonded 3-aminophenol-ammonia cluster (3-AP-NH{sub 3}) in the OH and NH stretching regions. Vibrational excitation provides enough energy to dissociate the cluster into its constituent 3-AP and NH{sub 3} monomers, and we detect the 3-AP fragments via (1 + 1) resonance-enhanced multiphoton ionization (REMPI). The distribution of vibrational states of the 3-AP fragment suggests the presence of two distinct dissociation pathways. The first dissociation channel produces a broad, unstructured feature in the REMPI-action spectrum after excitation of any of the OH or NH stretching vibrations, pointing to a nearly statistical dissociation pathway with extensive coupling among the vibrations in the cluster during the vibrational predissociation. The second dissociation channel produces distinct, resolved features on top of the broad feature but only following excitation of the OH or symmetric NH{sub 3} stretch in the cluster. This striking mode-specificity is consistent with strong coupling of these two modes to the dissociation coordinate (the O–H⋯N bond). The presence of clearly resolved transitions to the electronic origin and to the 10a{sup 2} + 10b{sup 2} state of the cis-3-AP isomer shows that vibrational excitation is driving the isomerization of the trans-3-AP-NH{sub 3} isomer to the cis-3-AP-NH{sub 3} isomer in the course of the dissociation.

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

Laser-induced ultrafast demagnetization time and spin moment in ferromagnets: First-principles calculation

When a laser pulse excites a ferromagnet, its spin undergoes a dramatic change. The initial demagnetization process is very fast. Experimentally, it is found that the demagnetization time is related to the spin moment in the sample. In this study, we employ the first-principles method to directly simulate such a process. We use the fixed spin moment method to change the spin moment in ferromagnetic nickel, and then we employ the Liouville equation to couple the laser pulse to the system. We find that in general the dependence of demagnetization time on the spin moment is nonlinear: It decreases with the spin moment up to a point, after which an increase with the spin moment is observed, followed by a second decrease. To understand this, we employ an extended Heisenberg model, which includes both the exchange interaction and spin-orbit coupling. The model directly links the demagnetization rate to the spin moment itself and demonstrates analytically that the spin relaxes more slowly with a small spin moment. A future experimental test of our predictions is needed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

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

Structure and band gap determination of irradiation-induced amorphous nano-channels in LiNbO{sub 3}

The irradiation of lithium niobate with swift heavy ions results in the creation of amorphous nano-sized channels along the incident ion path. These nano-channels are on the order of a hundred microns in length and could be useful for photonic applications. However, there are two major challenges in these nano-channels characterization: (i) it is difficult to investigate the structural characteristics of these nano-channels due to their very long length and (ii) the analytical electron microscopic analysis of individual ion track is complicated due to electron beam sensitive nature of lithium niobate. Here, we report the first high resolution microscopic characterization of these amorphous nano-channels, widely known as ion-tracks, by direct imaging them at different depths in the material, and subsequently correlating the key characteristics with electronic energy loss of ions. Energetic Kr ions ({sup 84}Kr{sup 22} with 1.98 GeV energy) are used to irradiate single crystal lithium niobate with a fluence of 2 × 10{sup 10} ions/cm{sup 2}, which results in the formation of individual ion tracks with a penetration depth of ∼180 μm. Along the ion path, electron energy loss of the ions, which is responsible for creating the ion tracks, increases with depth under these conditions in LiNbO{sub 3}, resulting in increases in track diameter of a factor of ∼2 with depth. This diameter increase with electronic energy loss is consistent with predictions of the inelastic thermal spike model. We also show a new method to measure the band gap in individual ion track by using electron energy-loss spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optically induced transport through semiconductor-based molecular electronics

A tight binding model is used to investigate photoinduced tunneling current through a molecular bridge coupled to two semiconductor electrodes. A quantum master equation is developed within a non-Markovian theory based on second-order perturbation theory with respect to the molecule-semiconductor electrode coupling. The spectral functions are generated using a one dimensional alternating bond model, and the coupling between the molecule and the electrodes is expressed through a corresponding correlation function. Since the molecular bridge orbitals are inside the bandgap between the conduction and valence bands, charge carrier tunneling is inhibited in the dark. Subject to the dipole interaction with the laser field, virtual molecular states are generated via the absorption and emission of photons, and new tunneling channels open. Interesting phenomena arising from memory are noted. Such a phenomenon could serve as a switch.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Pressure-induced structures of Si-doped HfO{sub 2}

The effect of hydrostatic pressure on the structure of Si-doped HfO{sub 2} (Si:HfO{sub 2}) was studied by using a diamond anvil cell in combination with high-energy X-ray diffraction at a synchrotron source. Diffraction data were measured in situ during compression up to pressures of 31 GPa. Si:HfO{sub 2} with 3, 5, and 9 at. % Si were found to undergo a monoclinic to orthorhombic transition at pressures between 7 and 15 GPa. Whole pattern analysis was carried out using nonpolar (Pbca) and polar (Pca2{sub 1}) crystallographic models to investigate the symmetry of the observed high-pressure orthorhombic phase. Rietveld refinement results cannot discriminate a reliable difference between the Pbca and Pca2{sub 1} structures as they nearly equally model the measured diffraction data. The pressure dependent lattice parameters, relative volume, and spontaneous strain are reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Water network-mediated, electron-induced proton transfer in [C{sub 5}H{sub 5}N ⋅ (H{sub 2}O){sub n}]{sup −} clusters

The role of proton-assisted charge accommodation in electron capture by a heterocyclic electron scavenger is investigated through theoretical analysis of the vibrational spectra of cold, gas phase [Py ⋅ (H{sub 2}O){sub n=3−5}]{sup −} clusters. These radical anions are formed when an excess electron is attached to water clusters containing a single pyridine (Py) molecule in a supersonic jet ion source. Under these conditions, the cluster ion distribution starts promptly at n = 3, and the photoelectron spectra, combined with vibrational predissociation spectra of the Ar-tagged anions, establish that for n > 3, these species are best described as hydrated hydroxide ions with the neutral pyridinium radical, PyH{sup (0)}, occupying one of the primary solvation sites of the OH{sup −}. The n = 3 cluster appears to be a special case where charge localization on Py and hydroxide is nearly isoenergetic, and the nature of this species is explored with ab initio molecular dynamics calculations of the trajectories that start from metastable arrangements of the anion based on a diffuse, essentially dipole-bound electron. These calculations indicate that the reaction proceeds via a relatively slow rearrangement of the water network to create a favorable hydration configuration around the water molecule that eventually donates a proton to the Py nitrogen atom to yield the product hydroxide ion. The correlation between the degree of excess charge localization and the evolving shape of the water network revealed by this approach thus provides a microscopic picture of the “solvent coordinate” at the heart of a prototypical proton-coupled electron transfer reaction.

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

Photo-induced refractive index and topographical surface gratings in functionalized nanocarbon solid film

We demonstrate that a single-walled carbon nanotube network noncovalently coupled with a pyrene-modified azo-benzene chromophore functions as a host matrix for a broad range of photo-orientation and photomechanical effects. The chromophore could be efficiently reoriented through repeated trans-cis-trans isomerization under linearly polarized 480 nm light, with Δn of 0.012 at 650 nm and fast characteristic rise-times of 0.12 s. Erasable phase diffraction gratings could also be written, with permanent surface relief gratings forming at sufficiently long irradiation times. In addition to demonstrating a mechanism for photo-manipulation of single-walled carbon nanotubes, these results show photo-orientation of chromophores in azo-functionalized single-walled carbon nanotube networks as a path towards the photosensitive tuning of the electrostatic environment of the nanotube.

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

Additive effects of electronic and nuclear energy loss in irradiation-induced amorphization of zircon

We used a combination of ion cascades and the unified thermal spike model to study the electronic effects from 800 keV Kr and Xe ion irradiation in zircon. We compared the damage production for four cases: (a) due to ion cascades alone, (b) due to ion cascades with the electronic energy loss activated as a friction term, (c) due to the thermal spike from the combined electronic and nuclear energy losses, and (d) due to ion cascades with electronic stopping and the electron-phonon interactions superimposed. As a result, we found that taking the electronic energy loss out as a friction term results in reduced damage, while the electronic electron-phonon interactions have additive impact on the final damage created per ion.

36 MATERIALS SCIENCE↗