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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Single-Molecule Vibrational Characterization of Binding Geometry Effects on Isocyanide–Metal Interactions

Isocyanide−metal binding is governed by σ-donation and π-back-bonding, which affects the isocyanide stretching energy, a characteristic probe for ligand−metal interactions. While extensive correlations exist between structure and spectroscopy in molecular isocyanide−metal systems, interactions of isocyanide with crystalline metallic surfaces, where ligands often bind in various geometries, remain underexplored. Conventional vibrational spectroscopies such as infrared and Raman spectroscopies lack the molecular-scale resolution to distinguish this binding inhomogeneity. In contrast, inelastic electron tunneling spectroscopy with scanning tunneling microscopy (STM-IETS) directly visualizes ligand adsorption geometries and their vibrational signatures. Using STM-IETS, we investigate a metal-adsorbed m -terphenyl isocyanide ligand and find that the adsorption geometry on Cu(100) induces a significant shift in isocyanide stretching frequency, more prominent than replacing Cu(100) with Ag(111). Density functional theory confirms that this shift arises from atomic-scale variations in coordination environments. This study elucidates how precise binding influences the vibrational fingerprints of isocyanide ligands, an often-overlooked factor in understanding the isocyanide−metal interplay.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Effect of structure on nonlinear optical properties in CaCu{sub 3}Ti{sub 4}O{sub 12} films

We report the third-order nonlinear optical properties of CaCu{sub 3}Ti{sub 4}O{sub 12} films with different preferred growth orientations on MgO and fused silica substrates. The films have (310)- and (220)-orientation on MgO and fused silica, respectively, due to the lattice-mismatch. Raman spectra further indicate different atom-bonding states in the films. The nonlinear optical measurements show the films possess the same self-defocusing behavior but with different values of nonlinear refraction, and changed signs of nonlinear absorption. The difference of optical nonlinearity in CaCu{sub 3}Ti{sub 4}O{sub 12} films is ascribed to different lattice parameters and intermediate levels induced by structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Microwave-assisted synthesis of Mn{sub 3}O{sub 4} nanoparticles@reduced graphene oxide nanocomposites for high performance supercapacitors

Highlights: • Mn{sub 3}O{sub 4}@rGO nanocomposites were prepared by one-step microwave-assisted method. • The growth of Mn{sub 3}O{sub 4} and the reduction of graphene oxide occurred simultaneously. • Specific capacitance of the nanocomposite is higher than those of rGO and Mn{sub 3}O{sub 4}. • The nanocomposites have good rate capability and cycling stability. - ABSTRACT: One-step microwave-assisted synthetic route for the fabrication of Mn{sub 3}O{sub 4} nanoparticles@reduced graphene oxide (Mn{sub 3}O{sub 4}@rGO) nanocomposites has been demonstrated. The morphological structures of the nanocomposites are characterized by Fourier transform infrared spectroscopy (FT-IR), Raman spectroscopy, X-ray diffraction (XRD), thermogravimetric analyses (TGA), and scanning electron microscopy (SEM), respectively. All of the results indicate that the microwave-assisted synthesis results in the growth of Mn{sub 3}O{sub 4} and the reduction of graphene oxide simultaneously in ethylene glycol-water system. The specific capacitance of the as-prepared Mn{sub 3}O{sub 4}@rGO nanocomposite is higher than those of rGO and pure Mn{sub 3}O{sub 4}, which indicates the synergetic interaction between rGO and Mn{sub 3}O{sub 4}. The nanocomposites also have good rate capability and cycling stability in electrochemical experiments. This facile technique may be extended to the large scale and cost effective production of other composites based on graphene and metal oxide for many applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Tuning the Kinetics of Zinc-Ion Insertion/Extraction in V 2 O 5 by In Situ Polyaniline Intercalation Enables Improved Aqueous Zinc-Ion Storage Performance

Rechargeable zinc-ion batteries (ZIBs) are emerging as a promising alternative for Li-ion batteries. However, the developed cathodes suffer from sluggish Zn 2+ diffusion kinetics, leading to poor rate capability and inadequate cycle life. Herein, an in situ polyaniline (PANI) intercalation strategy is developed to facilitate the Zn 2+ (de)intercalation kinetics in V 2 O 5 . In this way, a remarkably enlarged interlayer distance (13.90 Å) can be constructed alternatively between the V-O layers, offering expediting channels for facile Zn 2+ diffusion. Importantly, the electrostatic interactions between the Zn 2+ and the host O 2- , which is another key factor in hindering the Zn 2+ diffusion kinetics, can be effectively blocked by the unique π-conjugated structure of PANI. As a result, the PANI-intercalated V 2 O 5 exhibits a stable and highly reversible electrochemical reaction during repetitive Zn 2+ insertion and extraction, as demonstrated by in situ synchrotron X-ray diffraction and Raman studies. Further first-principles calculations clearly reveal a remarkably lowered binding energy between Zn 2+ and host O 2- , which explains the favorable kinetics in PANI-intercalated V 2 O 5 . Benefitting from the above, the overall electrochemical performance of PANI-intercalated V 2 O 5 electrode is remarkable improved, exhibiting excellent high rate capability of 197.1 mAh g -1 at current density of 20 A g -1 with capacity retention of 97.6% over 2000 cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hierarchical domain structures in buckled ferroelectric free sheets

Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Radiation Effects on the Performance of Advanced Sulfur Monochloride Chlorination Processes

Advanced sulfur chloride-based chlorination technologies are being developed to enable efficient recycling of aluminum and zirconium-based materials used in the nuclear industry. However, the impacts of ionizing radiation on the performance of these sulfur chloride compounds are not well established, despite this being critical knowledge for assessing their feasibility and longevity under envisioned process conditions. Here, in the present article, we report on the effects of cobalt-60 gamma irradiation (≤ 5 MGy) on the aluminum alloy 6061 (AA6061-T6) chlorination yield in sulfur monochloride (S 2 Cl 2 ). Our findings indicate that, compared to nonirradiated solvent, radiation-induced changes in the chemical composition of S 2 Cl 2 —identified using Raman spectroscopy—afford an additional, dose-dependent exothermic process prior to the chlorination reaction’s typical thermodynamic behavior. We attribute this new process to reactions involving aluminum species (metal, oxide, or [oxy]hydroxides) and sulfur dichloride (SCl 2 ), an S 2 Cl 2 radiolysis product that accumulates with absorbed gamma dose, but is absent following an AA6061-T6 chlorination study. Despite the exothermicity of this new process, the overall yield of chlorination decreased with increasing preirradiation dose. Consequently, the chemical reactivity, specificity (aluminum metal vs aluminum passivation and corrosion layer constituents), and byproducts of SCl 2 must be more thoroughly evaluated to support the continued development of advanced S 2 Cl 2 chlorination technologies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

High gas-pressure apparatus for nonlinear X-ray propagation and reshaping via stimulated X-ray Raman scattering

Abstract We describe an experimental setup for non-linear interaction and propagation of ultrashort and intense x-ray free-electron laser (XFEL) pulses in a dense gas. It allows one to provide high, but adjustable, target-gas pressures of up to 6 bar within a vacuum environment of 3∙10 − 3 mbar or better. The setup enables investigation of intense x-ray propagation in an optically thick medium with minimal absorption loss of the unfocused beam outside of the target. As an application, we demonstrate the amplification of spectrally-resolved stimulated x-ray Raman scattering (SXRS) in dense neon gas, where the most intense inner part of the beam is almost completely absorbed. As a result, in the inner part of the beam, the SXRS signal exceeds the residual XFEL pulse by a factor of around two. In principle, this reshaping effect allows for a spatial separation of the two spectral components, i.e., the driving pulse and the SXRS signal.

Magunia, Alexander↗
DOE OSTI2016

Electronic structure and relaxation dynamics in a superconducting topological material

Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been reported to show superconductivity with a Tc~3K and a large shielding fraction. Here we report systematic normal state electronic structure studies of Sr0.06Bi2Se3 (Tc~2.5K) by performing photoemission spectroscopy. Using angle-resolved photoemission spectroscopy (ARPES), we observe a quantum well confined two-dimensional (2D) state coexisting with a topological surface state in Sr0.06Bi2Se3. Furthermore, our time-resolved ARPES reveals the relaxation dynamics showing different decay mechanism between the excited topological surface states and the two-dimensional states. Our experimental observation is understood by considering the intra-band scattering for topological surface states and an additional electron phonon scattering for the 2D states, which is responsible for the superconductivity. Our first-principles calculations agree with the more effective scattering and a shorter lifetime of the 2D states. In conclusion, our results will be helpful in understanding low temperature superconducting states of these topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Stimulated scattering in laser driven fusion and high energy density physics experiments

In laser driven fusion and high energy density physics experiments, one often encounters a kλ{sub D} range of 0.15 < kλ{sub D} < 0.5, where stimulated Raman scattering (SRS) is active (k is the initial electron plasma wave number and λ{sub D} is the Debye length). Using particle-in-cell simulations, the SRS reflectivity is found to scale as ∼ (kλ{sub D}){sup −4} for kλ{sub D} ≳ 0.3 where electron trapping effects dominate SRS saturation; the reflectivity scaling deviates from the above for kλ{sub D} < 0.3 when Langmuir decay instability (LDI) is present. The SRS risk is shown to be highest for kλ{sub D} between 0.2 and 0.3. SRS re-scattering processes are found to be unimportant under conditions relevant to ignition experiments at the National Ignition Facility (NIF). Large-scale simulations of the hohlraum plasma show that the SRS wavelength spectrum peaks below 600 nm, consistent with most measured NIF spectra, and that nonlinear trapping in the presence of plasma gradients determines the SRS spectral peak. Collisional effects on SRS, stimulated Brillouin scattering (SBS), LDI, and re-scatter, together with three dimensional effects, are examined. Effects of collisions are found to include de-trapping as well as cross-speckle electron temperature variation from collisional heating, the latter of which reduces gain, introduces a positive frequency shift that counters the trapping-induced negative frequency shift, and affects SRS and SBS saturation. Bowing and breakup of ion-acoustic wavefronts saturate SBS and cause a dramatic, sharp decrease in SBS reflectivity. Mitigation of SRS and SBS in the strongly nonlinear trapping regime is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Quantum Field Theory of Nematic Transitions in Spin-Orbit-Coupled Spin-1 Polar Bosons

We theoretically study an ultracold gas of spin-1 polar bosons in a one-dimensional continuum, which are subject to linear and quadratic Zeeman fields and a Raman induced spin orbit coupling. Concentrating on the regime in which the background fields can be treated perturbatively, we analytically solve the model in its low-energy sector; i.e., we characterize the relevant phases and the quantum phase transitions between them. Depending on the sign of the effective quadratic Zeeman field ε, two superfluid phases with distinct nematic order appear. In addition, we uncover a spin-disordered superfluid phase at strong coupling. We employ a combination of renormalization group calculations and duality transformations to access the nature of the phase transitions. At ε=0, a line of spin-charge separated pairs of Luttinger liquids divides the two nematic phases, and the transition to the spin-disordered state at strong coupling is of the Berezinskii-Kosterlitz-Thouless type. In contrast, at ε≠0, the quantum critical theory separating nematic and strong coupling spin-disordered phases contains a Luttinger liquid in the charge sector that is coupled to a Majorana fermion in the spin sector (i.e., the critical theory at finite ε maps to a quantum critical Ising model that is coupled to the charge Luttinger liquid). Because of an emergent Lorentz symmetry, both have the same logarithmically diverging velocity. We discuss the experimental signatures of our findings that are relevant to ongoing experiments in ultracold atomic gases of 23 Na.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2012

Dual-Pump CARS Development and Application to Supersonic Combustion

A dual-pump Coherent Anti-Stokes Raman Spectroscopy (CARS) instrument has been developed to obtain simultaneous measurements of temperature and absolute mole fractions of N2, O2 and H2 in supersonic combustion and generate databases for validation and development of CFD codes. Issues that compromised previous attempts, such as beam steering and high irradiance perturbation effects, have been alleviated or avoided. Improvements in instrument precision and accuracy have been achieved. An axis-symmetric supersonic combusting coaxial jet facility has been developed to provide a simple, yet suitable flow to CFD modelers. Approximately one million dual-pump CARS single shots have been collected in the supersonic jet for varying values of flight and exit Mach numbers at several locations. Data have been acquired with a H2 co-flow (combustion case) or a N2 co-flow (mixing case). Results are presented and the effects of the compressibility and of the heat release are discussed.

Magnotti, Gaetano↗
NASA NTRS1973

Inelastic Light Scattering Processes

Five different inelastic light scattering processes will be denoted by, ordinary Raman scattering (ORS), resonance Raman scattering (RRS), off-resonance fluorescence (ORF), resonance fluorescence (RF), and broad fluorescence (BF). A distinction between fluorescence (including ORF and RF) and Raman scattering (including ORS and RRS) will be made in terms of the number of intermediate molecular states which contribute significantly to the scattered amplitude, and not in terms of excited state lifetimes or virtual versus real processes. The theory of these processes will be reviewed, including the effects of pressure, laser wavelength, and laser spectral distribution on the scattered intensity. The application of these processes to the remote sensing of atmospheric pollutants will be discussed briefly. It will be pointed out that the poor sensitivity of the ORS technique cannot be increased by going toward resonance without also compromising the advantages it has over the RF technique. Experimental results on inelastic light scattering from I(sub 2) vapor will be presented. As a single longitudinal mode 5145 A argon-ion laser line was tuned away from an I(sub 2) absorption line, the scattering was observed to change from RF to ORF. The basis, of the distinction is the different pressure dependence of the scattered intensity. Nearly three orders of magnitude enhancement of the scattered intensity was measured in going from ORF to RF. Forty-seven overtones were observed and their relative intensities measured. The ORF cross section of I(sub 2) compared to the ORS cross section of N2 was found to be 3 x 10(exp 6), with I(sub 2) at its room temperature vapor pressure.

Fouche, Daniel G.↗
DOE OSTI2014

Advanced techniques for characterization of ion beam modified materials

Understanding the mechanisms of damage formation in materials irradiated with energetic ions is essential for the field of ion-beam materials modification and engineering. Utilizing incident ions, electrons, photons, and positrons, various analysis techniques, including Rutherford backscattering spectrometry (RBS), electron RBS, Raman spectroscopy, high-resolution X-ray diffraction, small-angle X-ray scattering, and positron annihilation spectroscopy, are routinely used or gaining increasing attention in characterizing ion beam modified materials. The distinctive information, recent developments, and some perspectives in these techniques are reviewed in this paper. Applications of these techniques are discussed to demonstrate their unique ability for studying ion-solid interactions and the corresponding radiation effects in modified depths ranging from a few nm to a few tens of μm, and to provide information on electronic and atomic structure of the materials, defect configuration and concentration, as well as phase stability, amorphization and recrystallization processes. Finally, such knowledge contributes to our fundamental understanding over a wide range of extreme conditions essential for enhancing material performance and also for design and synthesis of new materials to address a broad variety of future energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Pseudomorphic growth of InAs on misoriented GaAs for extending quantum cascade laser wavelength

The authors have studied the impact of epilayer strain on the deposition of InAs/GaAs on (100) and (111)B with 2° offset toward<2-1-1> surfaces. Consequences of a 7% lattice mismatch between these orientations in the form of three-dimensional growth are less apparent for (111)B with 2° offset toward<2-1-1> surfaces compared to (100). By exploring a range of molecular beam epitaxy process parameters for InAs/GaAs growth and utilizing scanning electron microscopy, atomic force microscopy, and Raman spectroscopy to evaluate the quality of these strained layers, the authors develop empirical models that describe the influence of the process conditions in regards to surface roughness with >92% accuracy. The smoothest InAs/GaAs samples demonstrated average surface roughness of 0.08 nm for 10 μm{sup 2} areas, albeit at very low deposition rates. The authors have found the most important process conditions to be substrate temperature and deposition rate, leading us to believe that controlling diffusion length may be the key to reducing defects in severely strained structures. InGaAs/AlGaAs quantum cascade laser structures were also produced on (111)B with 2° offset toward<2-1-1> to take advantage of the piezoelectric effect, and the modified laser transitions due to these effects were observed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Synthesis, structural, optical and Raman studies of pure and lanthanum doped ZnSe nanoparticles

Graphical abstract: - Highlights: • Template-free synthesis of ZnSe and ZnSe:La nanoparticles was developed at low temperature 100 °C. • Cubic ZnSe and ZnSe:La nanoparticles were obtained by chemical route. • As-synthesized ZnSe:La nanoparticles showed higher emission intensity than ZnSe nanoparticles. • Band gap (E{sub g}) of ZnSe nanoparticles was bigger than ZnSe nanoparticles due to nanosized effect. - Abstract: In this work, a simple, effective and reproducible chemical synthetic route for the production of high-quality, pure ZnSe nanoparticles (NPs), and lanthanum-doped ZnSe (ZnSe:La) NPs is presented. The wide bandgap, luminescent pure ZnSe and ZnSe:La NPs has been synthesized at a low temperature (100 °C) in a single template-free step. The size and optical bandgap of the NPs was analyzed from powder X-ray diffraction (XRD), UV–visible (UV–vis) spectroscopy, transmission electron microscopy (TEM), and high resolution transmission electron microscopy (HRTEM). A broad photoluminescence (PL) emission across the visible spectrum has been demonstrated by a systematic blue-shift in emission due to the formation of small nanoparticles. Here, contribution to emission intensity from surface states of NPs increases with La doping. TEM data revealed that the average size of ZnSe and ZnSe:La NPs is 14 and 8 nm, respectively. On the other hand, band gap energy E{sub g} of ZnSe and ZnSe:La NPs were found to be 3.59 eV and 3.65 eV, respectively. Results showed that hydrazine hydrate played multiple roles in the formation of ZnSe and ZnSe:La NPs. A possible reaction mechanism for the growth of NPs is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of Ho substitution on structure and magnetic properties of BiFeO{sub 3}

Structure and magnetic properties of trivalent Ho substituted BiFeO{sub 3} (Ho{sub x}Bi{sub 1−x}FeO{sub 3}) have been studied for the compositional range x = 0 to 0.2. The structure remains in rhombohedral R3c for x < 0.15, and further increase in x results a structural transition to orthorhombic Pnma. The decrease in Raman modes and the appearance of new mode at 475 cm{sup −1} confirms the structural changes. Ho doping at Bi site breaks the spin cycloid of BiFO{sub 3} and leads to the observation of ferromagnetic order at low temperatures. With increase in temperature, the M-H curves exhibit a pinching leading to double hysteresis loops. A minimum is observed in M-T curves for low fields at compensation temperature (Θ{sub C}) and H{sub C} attains a maximum close to Θ{sub C}. Variation of H{sub C} with temperature is discussed in terms of a model consisting of two sublattices. The improved magnetic properties achieved by Ho doping enhance the potential of BiFeO{sub 3} for multiferroic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

In-situ investigation of pressure effect on structural evolution and conductivity of Na 3 SbS 4 superionic conductor

Sulfide-based conductors are one class of the most promising solid electrolytes for next-generation of all-solid-state batteries due to their advantages on high ionic conductivity and favorable mechanical properties of easy densification. Besides new material chemistry to be explored, understanding the pressure effect on structure and property is equally important from both fundamental and practical considerations, as pressure is one way to tune the properties of such solid electrolytes. Here we address the pressure-driven structural evolution and conductivity change of Na 3 SbS 4 solid electrolyte through the integration of molecular dynamics (MD) simulation and in-situ experiments. Theoretical calculation predicts that no phase transition happens to tetragonal Na 3 SbS 4 under 10 GPa isotopically pressure. Synchrotron X-ray diffraction and Raman results confirm that Na 3 SbS 4 keeps stable tetragonal structure but shows anisotropic compressibility along different directions. After pressure release, the ionic conductivity of Na 3 SbS 4 increases by four folds to 1.6 mS cm -1 , which is derived from the dramatic decrease of grain boundary resistance.

42 ENGINEERING↗