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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural study of growth, orientation and defects characteristics in the functional microelectromechanical system material aluminium nitride

The real structure and morphology of piezoelectric aluminum nitride (AlN) thin films as essential components of magnetoelectric sensors are investigated via advanced transmission electron microscopy methods. State of the art electron diffraction techniques, including precession electron diffraction and automated crystal orientation mapping (ACOM), indicate a columnar growth of the AlN grains optimized for piezoelectric application with a (0 0 0 1) texture. Comparing ACOM with piezoresponse force microscopy measurements, a visual correlation of the structure and the piezoelectric properties is enabled. With a quantitative analysis of the ACOM measurements, a statistical evaluation of grain rotations is performed, indicating the presence of coincidence site lattices with Σ7, Σ13a, Σ13b, Σ25. Using a geometric phase analysis on high resolution micrographs, the occurrence of strain is detected almost exclusively at the grain boundaries. Moreover, high resolution imaging was applied for solving the atomic structure at stacking mismatch boundaries with a displacement vector of 1/2 〈1 0 -1 1〉. All real structural features can be interpreted via simulations based on crystallographic computing in terms of a supercell approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Order and correlation contributions to the entropy of hydrophobic solvation

The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and models are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by identifying the structural feature responsible for the entropy change, and point to a possible explanation for the observed dependence on length scale. Our key results are that the hydrophobic effect, i.e. the signature, temperature-dependent, solvation entropy of nonpolar molecules in water, is largely due to a dispersion force arising from correlations between rotating permanent dipole moments, that the strength of this force depends on the Kirkwood g-factor, and that the strength of this force may be obtained exactly without simulation.

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

Effect of Ga-doping on the properties of ZnO nanowire

Arrays of single-crystal zinc oxide (ZnO) nanowires have been synthesized on silicon substrates by vapor-liquid-solid growth techniques. The effect of growth conditions including substrate temperature and Ar gas flow rate on growth properties of ZnO nanowire arrays were studied. Structural and optical characterization was performed using scanning electron microscopy (SEM) and photoluminescence (PL) spectroscopy. SEM images of the ZnO nanowire arrays grown at various Ar gas flow rates indicated that the alignment and structural features of ZnO nanowires were affected by the gas flow rate. The PL of the ZnO nanowire arrays exhibited strong ultraviolet (UV) emission at 380 nm and green emission around 510 nm. Moreover, the green emission reduced in Ga-doped sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations

Systematically resolving different crystalline phases starting from the atomic positions, a mandatory step in algorithms for the prediction of structures or for the simulation of phase transitions, can be a non-trivial task. Extending to amorphous phases and liquids which lack the discrete symmetries, the problem becomes even more difficult, involving subtle topological differences at medium range that, however, are crucial to the physico-chemical and spectroscopic properties of the corresponding materials. Typically, system-tailored order parameters are devised, like global or local symmetry indicators, ring populations, etc. We show that a recently introduced metric provides a simple and general solution to this intricate problem. In particular, we demonstrate that a map can be traced displaying distances among water phases, including crystalline as well as amorphous states and the liquid, consistently with experimental knowledge in terms of phase diagram, structural features, and preparation routes.

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

Mechanochemical approaches to employ silicon as a lithium-ion battery anode

Silicon is essential as an active material in lithium-ion batteries because it provides both high-charge and optimal cycle characteristics. The authors attempted to realize a composite by a simple mechanochemical grinding approach of individual silicon (Si) particles and copper monoxide (CuO) particles to serve as an active material in the anode and optimize the charge-discharge characteristics of a lithium-ion battery. The composite with Si and CuO allowed for a homogenous dispersion with nano-scale Si grains, nano-scale copper-silicon alloy grains and silicon monoxide oxidized the oxide from CuO. The authors successfully achieved the synthesis of an active composite unites the structural features of an active material based on silicon composite as an anode in Li-ion battery with high capacity and cyclic reversible charge properties of 3256 mAh g{sup −1} after 200 cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum paraelectricity in copper-titanates: Magnetic-order driven vitrification

Quantum-paraelectric (QP) family character is emergent from shared low-temperature characteristics of SrCu{sub 3}Ti{sub 4}O{sub 12} (SCTO), CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO), and Ca{sub 0.9}Li{sub 0.1}Cu{sub 3}Ti{sub 4}O{sub 12} (CLCTO) A{sub 1/4}A′{sub 3/4}BO{sub 3} structures featuring antiferro-tilted Ti-O{sub 6} octahedra. Above their magnetic ordering temperatures T{sub N}, permittivity of SCTO and CLCTO follow typical Barrett form, whereas in CCTO, quantum paraelectricity is masked by the huge ε′-step. Hidden QP in CCTO gets revealed by Li-doping at the Ca-site, which considerably up-shifts the temperature scale (from ∼100 K to ∼250 K) of the dielectric step-anomaly in CLCTO. Competing magneto-electricity and quantum fluctuations result in glassy-arrest of the QP degrees of freedom near T{sub N}; manifest as dispersive-deviation of the permittivity (in SCTO and CLCTO) from the low-temperature Barrett saturation. However, quantum criticality (QC) regime being well above T{sub N} registers its presence nevertheless, as the ∼T{sup 2} behaviour of their inverse dielectric susceptibility. Non-compliance to the usual behaviours of dispersive-response vs. bias-field and temperature unambiguously rule out a relaxor origin of the glassy state. We determine a dimensionless thermal window (0.3 ≤ T/T{sub 1} ≤ 0.6) of QC signature, covering typical quantum-paraelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Vibrational properties of epitaxial Bi{sub 4}Te{sub 3} films as studied by Raman spectroscopy

Bi{sub 4}Te{sub 3}, as one of the phases of the binary Bi–Te system, shares many similarities with Bi{sub 2}Te{sub 3}, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi{sub 4}Te{sub 3} films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi{sub 4}Te{sub 3} films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi{sub 4}Te{sub 3} films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi{sub 4}Te{sub 3} films, it is found that the Raman-active phonon oscillations in Bi{sub 4}Te{sub 3} films exhibit the vibrational properties of those in both Bi and Bi{sub 2}Te{sub 3} films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

More on rotations as spin matrix polynomials

Any nonsingular function of spin j matrices always reduces to a matrix polynomial of order 2j. The challenge is to find a convenient form for the coefficients of the matrix polynomial. The theory of biorthogonal systems is a useful framework to meet this challenge. Central factorial numbers play a key role in the theoretical development. Explicit polynomial coefficients for rotations expressed either as exponentials or as rational Cayley transforms are considered here. Structural features of the results are discussed and compared, and large j limits of the coefficients are examined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Leaf micromorphology of four medicinal ferns species in Tasik Chini, Pahang

A leaf micromorphology study was conducted on four selected medicinal ferns species in Tasik Chini, Pahang. The four chosen species were Adiantum latifolium Lam., Lygodium flexuosum (L.) Sw., Lygodium microphyllum (Cav.) R. Br. and Tectaria singaporeana (Wall.) Ching. The objective of this study is to identify the leaf micromorphological characteristics that can be used as supportive scientific data especially in authentification of medicinal ferns species. The procedures involved such as dehydration, critical point drying, gold coated and examination under scanning electron microscope. Results in this study have shown some similarities and variations in the leaf micromorphological characteristics such as presence of cuticular striation, type of epicuticular waxes, structural feature of stomata and also in the presence or absence and type of trichomes. Four types of epicuticular waxes and only one type of trichome were observed, that were specific for some species. As a conclusion, the results of this study definitely proven that leaf micromorphology can be used for species authentification and might useful as preliminary scientific data for future references and further study.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A minimal model of self-sustaining turbulence

In this work, we examine the turbulence maintained in a Restricted Nonlinear (RNL) model of plane Couette flow. This model is a computationally efficient approximation of the second order statistical state dynamics obtained by partitioning the flow into a streamwise averaged mean flow and perturbations about that mean, a closure referred to herein as the RNL{sub ∞} model. The RNL model investigated here employs a single member of the infinite ensemble that comprises the covariance of the RNL{sub ∞} dynamics. The RNL system has previously been shown to support self-sustaining turbulence with a mean flow and structural features that are consistent with direct numerical simulations (DNS). Regardless of the number of streamwise Fourier components used in the simulation, the RNL system’s self-sustaining turbulent state is supported by a small number of streamwise varying modes. Remarkably, further truncation of the RNL system’s support to as few as one streamwise varying mode can suffice to sustain the turbulent state. The close correspondence between RNL simulations and DNS that has been previously demonstrated along with the results presented here suggest that the fundamental mechanisms underlying wall-turbulence can be analyzed using these highly simplified RNL systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The entropic forces and dynamic integrity of single file water in hydrophobic nanotube confinements

Water in nanotube exhibits remarkably different properties from the bulk phase, which can be exploited in various nanoconfinement based technologies. The properties of water within nanotube can be further tuned by varying the nanotube electrostatics and functionalization of nanotube ends. Here, therefore, we investigate the effect of quantum partial charges and carbon nanotube (CNT) termination in terms of associated entropic forces. An attempt has been made to correlate the entropic forces with various dynamical and structural properties. The simulated structural features are consistent with general theoretical aspects, in which the interfacial water molecules at H terminated CNT are found to be distributed in a different way as compared to other CNTs. The rotational entropy components for different cases of CNTs are well corroborated by the decay time of hydrogen bond (HB) correlation functions. A part of this event has been explained in terms of orientation of water molecules in the chain, i.e., the change in direction of dipole moment of water molecules in the chain and it has been revealed that the HBs of CNT confined water molecules show long preserving correlation if their rotations inside CNT are restricted. Furthermore, the translational entropy components are rationally integrated with the differing degree of translational constraints, added by the CNTs. To the best of our information, perhaps this is the first study where the thermodynamic effects introduced by H-termination and induced dipole of CNT have been investigated. Additionally, we present a bridge relation between “translational diffusivity and configurational entropy” for water transport from bulk phase to inside CNTs.

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

Polarization properties of light scattered off solutions of chiral molecules in non-forward direction

Measuring the optical activity from an ensemble of chiral molecules is a common tool to know their stereo-structure. These measurements are done in the same propagation direction of the probe beam of light, because that is the direction where most signal is emitted. We provide experimental and theoretical evidence that, even though other interesting information may be gathered when collecting light emitted in other directions, for most molecules, the phenomenon of optical activity is only present in the forward scattering direction. The fundamental reason behind this is that forward scattered light preserves the circular polarization states due to the cylindrical symmetry of the system, an essential requirement for optical activity. An important exemption happens in dual molecules, i.e., molecules which present the same response to electric and magnetic fields. We present a series of experiments measuring the optical activity and the scattering of chiral solutions in the forward and perpendicular directions. We experimentally show that these molecules present optical activity and preservation of circular polarization in the forward direction, while the polarization pattern in non-forward directions is much more complex and, in particular, does not preserve the circular polarization. Finally, we show that when probing the particle with different wavelengths, the scattering in non-forward directions presents some interesting structural features which are hidden in the forward measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

On the generation of cnoidal waves in ion beam-dusty plasma containing superthermal electrons and ions

The reductive perturbation technique is used for investigating an ion beam-dusty plasma system consisting of two opposite polarity dusty grains, and superthermal electrons and ions in addition to ion beam. A two-dimensional Kadomtsev–Petviashvili equation is derived. The solution of this equation, employing Painlevé analysis, leads to cnoidal waves. The dependence of the structural features of these waves on the physical plasma parameters is investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Enhancement of the transverse magneto-optical Kerr effect via resonant tunneling in trilayers containing magneto-optical metals

We propose a way to enhance the transverse magneto-optical Kerr effect, by the excitation of resonant tunneling modes, in subwavelength trilayer structures featuring a dielectric slab sandwiched between two magneto-optical metallic layers. Depending on the magneto-optical layer widths, the proposed system may exhibit an extraordinary transverse magneto-optical Kerr effect, which makes it very attractive for the design and engineering of thin-film magneto-optical-based devices for future photonic circuits or fiber optical-communication systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Analysis on vertical directional couplers with long range surface plasmons for multilayer optical routing

A structure featuring vertical directional coupling of long-range surface plasmon polaritons between strip waveguides at λ = 1.55 μm is investigated with the aim of producing efficient elements that enable optical multilayer routing for 3D photonics. We have introduced a practical computational method to calculate the interaction on the bent part. This method allows us both to assess the importance of the interaction in the bent part and to control it by a suitable choice of the fabrication parameters that helps also to restrain effects due to fabrication issues. The scheme adopted here allows to reduce the insertion losses compared with other planar and multilayer devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetocaloric effect and the influence of pressure on magnetic properties of La-excess pseudo-binary alloys La{sub 1+δ}(Fe{sub 0.85}Si{sub 0.15}){sub 13}

The La-excess alloys La{sub 1+δ}(Fe{sub 0.85}Si{sub 0.15}){sub 13} (δ = 0.06 and 0.09) exhibit large magnetocaloric effect which has been attributed to the occurrence of itinerant-electron metamagnetic transition near the Curie temperature T{sub C}. The maximum entropy change −ΔS{sub m} was shown to be from 4.5 to 11.5 J/kg K for the applied field variation ΔH from 20 to 70 kOe, respectively. The estimated relative cooling power for ΔH = 70 kOe was 418 J/kg. The alloys show a typical NaZn{sub 13}-type cubic structure, featuring a doping-induced magnetovolume effect with the increase in T{sub C}. Under the applied pressure up to 2 GPa, the T{sub C} as deduced from resistance measurements decreased linearly, ΔT{sub C} = 113 (for δ = 0.06) and 111 K (for δ = 0.09), together with a corresponding decrease of resistivity, Δρ = 6.1 μΩ m at room temperature for both samples. At a low pressure, the effect of spontaneous magnetostriction on T{sub C} caused by applying the pressure appeared to have a similar magnitude to that of the negative magnetovolume effect caused by La-excess doping. In comparison with other stoichiometric La(Fe{sub 1−x}Si{sub x}){sub 13} compounds, the pressure in our case was shown to have a smaller influence on T{sub C}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Shock compression and release of a -axis magnesium single crystals: Anisotropy and time dependent inelastic response

Here, to gain insight into inelastic deformation mechanisms for shocked hexagonal close-packed (hcp) metals, particularly the role of crystal anisotropy, magnesium (Mg) single crystals were subjected to shock compression and release along the a-axis to 3.0 and 4.8 GPa elastic impact stresses. Wave profiles measured at several thicknesses, using laser interferometry, show a sharply peaked elastic wave followed by the plastic wave. Additionally, a smooth and featureless release wave is observed following peak compression. When compared to wave profiles measured previously for c-axis Mg, the elastic wave amplitudes for a-axis Mg are lower for the same propagation distance, and less attenuation of elastic wave amplitude is observed for a given peak stress. The featureless release wave for a-axis Mg is in marked contrast to the structured features observed for c-axis unloading. Numerical simulations, using a time-dependent anisotropic modeling framework, showed that the wave profiles calculated using prismatic slip or (10$\bar{1}$2) twinning, individually, do not match the measured compression profiles for a-axis Mg. However, a combination of slip and twinning provides a good overall match to the measured compression profiles. In contrast to compression,prismatic slip alone provides a reasonable match to the measured release wave profiles; (10$\bar{1}$2) twinning due to its uni-directionality is not activated during release. The experimental results and wave profile simulations for a-axis Mg presented here are quite different from the previously published c-axis results, demonstrating the important role of crystal anisotropy on the time-dependent inelastic deformation of Mg single crystals under shock compression and release.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electronic structure, pore size distribution, and sorption characterization of an unusual MOF, {[Ni(dpbz)][Ni(CN) 4 ]} n , dpbz = 1,4-bis(4-pyridyl)benzene

The monoclinic (Ni(L)[Ni(CN) 4 ] (L= 1,4-Bis(4-pyridyl) benzene) compound (defined as Ni-dpbz) is a flexible metal organic framework which assumes a pillared structure with layers defined by 2D Ni[Ni(CN) 4 ] n nets and dpbz ligands as pillars. The structure features an entrapped dpbz ligand that links between the open ends of four-fold Ni sites from two neighboring chains. This arrangement results in an unusual 5-fold pseudo square-pyramid environment for Ni and a significantly long Ni-N distance of 2.369(4) Å. Herein, using Density Functional Theory calculations, the different bonding characteristics between the 5-fold and 6-fold Ni's were determined. We found that there is weak covalent bonding between the 5-fold Ni and N in the entrapped ligand, and the 6-fold Ni-N bonds provide effective electronic conduction. The disordered dimethyl sulfoxide (DMSO) solvent molecules are not bonded to the framework. The material has a single pore with a diameter of 4.1 Å. This pore includes approximately 55% of the total free volume (based on a zero-diameter probe). The accessible pore surface area and pore volume were calculated to be 507 m 2 /g and 6.99 cm 3 /kg, respectively. The maximum amount of CO 2 that can be accommodated in the pores after DMSO is removed was found to be 204 mg/g, agreeing with the results of adsorption/desorption experiments of about 220 mg/g.

36 MATERIALS SCIENCE↗