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At least 1,297 records · Page 72

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DOE OSTI2014

Shear strain mediated magneto-electric effects in composites of piezoelectric lanthanum gallium silicate or tantalate and ferromagnetic alloys

Shear strain mediated magneto-electric (ME) coupling is studied in composites of piezoelectric Y-cut lanthanum gallium silicate (LGS) or tantalate (LGT) and ferromagnetic Fe-Co-V alloys. It is shown that extensional strain does not result in ME effects in these layered composites. Under shear strain generated by an ac and dc bias magnetic fields along the length and width of the sample, respectively, strong ME coupling is measured at low-frequencies and at mechanical resonance. A model is discussed for the ME effects. These composites of Y-cut piezoelectrics and ferromagnetic alloys are of importance for shear strain based magnetic field sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Synthesis and properties of ZnTe and Eu{sup 3+} ion co-doped glass nanocomposites

In this study, ZnTe (II-VI) semiconductor and Eu{sup +3}-ion co-doped borosilicate glass has been prepared in the SiO{sub 2}-K{sub 2}O-CaO-BaO-B{sub 2}O{sub 3} glass system followed by controlled heat-treatment to produce glass nanocomposites. Glass transition temperature and crystallization peak temperature have been evaluated using DSC analysis. Dilatometric studies were carried out to evaluate thermal expansion co-efficient, glass transition temperature, and dilatometric softening temperature and found to be 10.7 × 10{sup −6}/K, 580° C and 628° C, respectively. TEM micrographs demonstrate formation of nano sized crystallites of less than 50 nm. The ZnTe crystal formation also established through selected area electron diffraction (SAED) analysis and high resolution images obtained through TEM studies. With increasing heat treatment time, optical transmission cut-off wavelength (λ{sub cut-off}) shifted towards higher wavelength. Excitation spectra were recorded by monitoring emission at 613 nm corresponding to the {sup 5}D{sub 0} → {sup 7}F{sub 2} transition. An intense 394 nm excitation band corresponding to the {sup 7}F{sub 0} → {sup 5}L{sub 6} transition was observed. Emission spectra were then recorded by exciting the glass samples at 394 nm. When the glass is heat-treated for 30 min at 610° C, a 6-fold increase in the intensity of the red emission at 612 nm has been observed, which is attributed to the segregation of Eu{sup 3+} ions into the low phonon energy ZnTe crystallites and as the size of the nanocrystals is smaller than the size of the exciton, quantum confinement effect is visible. Further increase in heat-treatment duration led to decrease in luminescence intensity due to the growth of larger size crystals. {sup 5}D{sub 1} → {sup 7}F{sub 0} transition is visible only in the samples heat-treated for 30 min and 1 h, which is a characteristic of presence of Eu{sup 3+} ions in the low phonon energy ZnTe crystal sites. The micro hardness of the precursor glass and glass nanocomposites was evaluated; base glass shows hardness of 6.7 GPa and hardness of heat-treated glass nanocomposites has been found to decrease with increase in heat-treatment duration (5.5-5.3 GPa). However, mechanical properties are found to be suitable for device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Hysteresis-free high-temperature precise bimorph actuators produced by direct bonding of lithium niobate wafers

The current paper presents a piezoelectric bimorph actuator produced by direct bonding of lithium niobate wafers with the mirrored Y and Z axes. Direct bonding technology allowed to fabricate bidomain plate with precise positioning of ideally flat domain boundary. By optimizing the cutting angle (128° Y-cut), the piezoelectric constant became as large as 27.3 pC/N. Investigation of voltage dependence of bending displacement confirmed that bimorph actuator has excellent linearity and hysteresis-free. Decrease of the applied voltage down to mV range showed the perfect linearity up to the sub-nm deflection amplitude. The frequency and temperature dependences of electromechanical transmission coefficient in wide temperature range (from 300 to 900 K) were investigated.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Use of density functional theory method to calculate structures of neutral carbon clusters C{sub n} (3 ≤ n ≤ 24) and study their variability of structural forms

In this work, we present modifications to the well-known basin hopping (BH) optimization algorithm [D. J. Wales and J. P. Doye, J. Phys. Chem. A 101, 5111 (1997)] by incorporating in it the unique and specific nature of interactions among valence electrons and ions in carbon atoms through calculating the cluster’s total energy by the density functional tight-binding (DFTB) theory, using it to find the lowest energy structures of carbon clusters and, from these optimized atomic and electronic structures, studying their varied forms of topological transitions, which include a linear chain, a monocyclic to a polycyclic ring, and a fullerene/cage-like geometry. In this modified BH (MBH) algorithm, we define a spatial volume within which the cluster’s lowest energy structure is to be searched, and introduce in addition a cut-and-splice genetic operator to increase the searching performance of the energy minimum than the original BH technique. The present MBH/DFTB algorithm is, therefore, characteristically distinguishable from the original BH technique commonly applied to nonmetallic and metallic clusters, technically more thorough and natural in describing the intricate couplings between valence electrons and ions in a carbon cluster, and thus theoretically sound in putting these two charged components on an equal footing. The proposed modified minimization algorithm should be more appropriate, accurate, and precise in the description of a carbon cluster. We evaluate the present algorithm, its energy-minimum searching in particular, by its optimization robustness. Specifically, we first check the MBH/DFTB technique for two representative carbon clusters of larger size, i.e., C{sub 60} and C{sub 72} against the popular cut-and-splice approach [D. M. Deaven and K. M. Ho, Phys. Rev. Lett. 75, 288 (1995)] that normally is combined with the genetic algorithm method for finding the cluster’s energy minimum, before employing it to investigate carbon clusters in the size range C{sub 3}-C{sub 24} studying their topological transitions. An effort was also made to compare our MBH/DFTB and its re-optimized results carried out by full density functional theory (DFT) calculations with some early DFT-based studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Effects of rapid thermal annealing on the structural and local atomic properties of ZnO: Ge nanocomposite thin films

We have investigated the structural and local atomic properties of Ge nanocrystals (Ge-ncs) embedded ZnO (ZnO: Ge) thin films. The films were deposited by sequential sputtering of ZnO and Ge thin film layers on z-cut quartz substrates followed by an ex-situ rapid thermal annealing (RTA) at 600 °C for 30, 60, and 90 s under forming gas atmosphere. Effects of RTA time on the evolution of Ge-ncs were investigated by x-ray diffraction (XRD), scanning electron microscopy (SEM), hard x-ray photoelectron spectroscopy (HAXPES), and extended x-ray absorption fine structure (EXAFS). XRD patterns have clearly shown that fcc diamond phase Ge-ncs of sizes ranging between 18 and 27 nm are formed upon RTA and no Ge-oxide peak has been detected. However, cross-section SEM images have clearly revealed that after RTA process, Ge layers form varying size nanoclusters composed of Ge-ncs regions. EXAFS performed at the Ge K-edge to probe the local atomic structure of the Ge-ncs has revealed that as prepared ZnO:Ge possesses Ge-oxide but subsequent RTA leads to crystalline Ge structure without the oxide layer. In order to study the occupied electronic structure, HAXPES has been utilized. The peak separation between the Zn 2p and Ge 3d shows no significant change due to RTA. This implies little change in the valence band offset due to RTA.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Intrinsic magnetic properties of L1{sub 0} FeNi obtained from meteorite NWA 6259

FeNi having the tetragonal L1{sub 0} crystal structure is a promising new rare-earth-free permanent magnet material. Laboratory synthesis is challenging, however, tetragonal L1{sub 0} FeNi—the mineral “tetrataenite”—has been characterized using specimens found in nickel-iron meteorites. Most notably, the meteorite NWA 6259 recovered from Northwest Africa is 95 vol. % tetrataenite with a composition of 43 at. % Ni. Hysteresis loops were measured as a function of sample orientation on a specimen cut from NWA 6259 in order to rigorously deduce the intrinsic hard magnetic properties of its L1{sub 0} phase. Electron backscatter diffraction showed that NWA 6259 is strongly textured, containing L1{sub 0} grains oriented along any one of the three equivalent cubic directions of the parent fcc structure. The magnetic structure was modeled as a superposition of the three orthonormal uniaxial variants. By simultaneously fitting first-quadrant magnetization data for 13 different orientations of the sample with respect to the applied field direction, the intrinsic magnetic properties were estimated to be saturation magnetization 4πM{sub s} = 14.7 kG and anisotropy field H{sub a} = 14.4 kOe. The anisotropy constant K = 0.84 MJ/m{sup 3} is somewhat smaller than the value K = 1.3 MJ/m{sup 3} obtained by earlier researchers from nominally equiatomic FeNi prepared by neutron irradiation accompanied by annealing in a magnetic field, suggesting that higher Ni content (fewer Fe antisite defects) may improve the anisotropy. The fit also indicated that NWA 6259 contains one dominant variant (62% by volume), the remainder of the sample being a second variant, and the third variant being absent altogether.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Epitaxial growth of In{sub x}Ga{sub 1-x}N alloy films on sapphire and silicon by reactive co-sputtering of GaAs and indium

In{sub x}Ga{sub 1-x}N alloy films (0.2<x<0.5) were epitaxially grown on c-cut sapphire and Si (100) substrates by reactive co-sputtering of GaAs and indium with 100% nitrogen at a substrate temperature of 600 °C. X-ray diffraction studies show the formation of completely c-axis oriented, single phase alloy films over the studied range of composition. The crystallite size along the growth direction and surface morphology of alloy films, particularly those with higher indium fraction exhibit substantial improvement on Si (100) substrate, compared to the c-cut sapphire substrate. The electrical resistivity decreases monotonously with increase in indium fraction and the alloy films on Si (100) show substantially higher mobility, compared to those on sapphire. These features are attributed to superior crystallinity of alloy films on Si (100), which possibly arise from the formation of interfacial hexagonal α-Si{sub 3}N{sub 4}, owing to the interaction of nitrogen plasma with Si surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

New developments in micro-X-ray diffraction and X-ray absorption spectroscopy for high-pressure research at 16-BM-D at the Advanced Photon Source

We report the monochromator and focusing mirrors of the 16-BM-D beamline, which is dedicated to high-pressure research with micro-X-ray diffraction (micro-XRD) and X-ray absorption near edge structure (XANES) (6-45 keV) spectroscopy, have been recently upgraded. Monochromatic X-rays are selected by a Si (111) double-crystal monochromator operated in an artificial channel-cut mode and focused to 5 μm × 5 μm (FWHM) by table-top Kirkpatrick-Baez type mirrors located near the sample stage. The typical X-ray flux is ~5 × 10 8 photons/s at 30 keV. The instrumental resolution, Δq/q max , reaches to 2 × 10 –3 and is tunable through adjustments of the detector distance and X-ray energy. The setup is stable and reproducible, which allows versatile application to various types of experiments including resistive heating and cryogenic cooling as well as ambient temperature compression. Transmission XANES is readily combined with micro-XRD utilizing the fixed-exit feature of the monochromator, which allows combined XRD-XANES measurements at a given sample condition.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Three-dimensional machining of carbon nanotube forests using water-assisted scanning electron microscope processing

We demonstrate that vertically aligned carbon nanotubes (CNTs) can be precisely machined in a low pressure water vapor ambient using the electron beam of an environmental scanning electron microscope. The electron beam locally damages the irradiated regions of the CNT forest and also dissociates the water vapor molecules into reactive species including hydroxyl radicals. These species then locally oxidize the damaged region of the CNTs. The technique offers material removal capabilities ranging from selected CNTs to hundreds of cubic microns. We study how the material removal rate is influenced by the acceleration voltage, beam current, dwell time, operating pressure, and CNT orientation. Milled cuts with depths between 0–100 microns are generated, corresponding to a material removal rate of up to 20.1 μm{sup 3}/min. The technique produces little carbon residue and does not disturb the native morphology of the CNT network. Finally, we demonstrate direct machining of pyramidal surfaces and re-entrant cuts to create freestanding geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Effect of the scrape-off layer in AORSA full wave simulations of fast wave minority, mid/high harmonic, and helicon heating regimes

Several experiments on different machines and in different fast wave (FW) heating regimes, such as hydrogen minority heating and high harmonic fast waves, have found strong interactions between radio-frequency (RF) waves and the scrape-off layer (SOL) region. This paper examines the propagation and the power loss in the SOL by using the full wave code AORSA, in which the edge plasma beyond the last closed flux surface (LCFS) is included in the solution domain and a collisional damping parameter is used as a proxy to represent the real, and most likely nonlinear, damping processes. 3D AORSA results for the National Spherical Torus eXperiment (NSTX), where a full antenna spectrum is reconstructed, are shown, confirming the same behavior found for a single toroidal mode results in Bertelli et al, Nucl. Fusion, 54 083004, 2014, namely, a strong transition to higher SOL power losses (driven by the RF field) when the FW cut-off is moved away from in front of the antenna by increasing the edge density. Additionally, full wave simulations have been extended to “conventional” tokamaks with higher aspect ratios, such as the DIII-D, Alcator C-Mod, and EAST devices. DIII-D results show similar behavior found in NSTX and NSTX-U, consistent with previous DIII-D experimental observations. In contrast, a different behavior has been found for Alcator C-Mod and EAST, which operate in the minority heating regime unlike NSTX/NSTX-U and DIII-D, which operate in the mid/high harmonic regime. A substantial discussion of some of the main aspects, such as (i) the pitch angle of the magnetic field; (ii) minority heating vs. mid/high harmonic regimes is presented showing the different behavior of the RF field in the SOL region for NSTX-U scenarios with different plasma current. Finally, the preliminary results of the impact of the SOL region on the evaluation of the helicon current drive efficiency in DIII-D is presented for the first time and briefly compared with the different regimes mentioned above.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Determination of deuterium–tritium critical burn-up parameter by four temperature theory

Conditions for thermonuclear burn-up of an equimolar mixture of deuterium-tritium in non-equilibrium plasma have been investigated by four temperature theory. The photon distribution shape significantly affects the nature of thermonuclear burn. In three temperature model, the photon distribution is Planckian but in four temperature theory the photon distribution has a pure Planck form below a certain cut-off energy and then for photon energy above this cut-off energy makes a transition to Bose-Einstein distribution with a finite chemical potential. The objective was to develop four temperature theory in a plasma to calculate the critical burn up parameter which depends upon initial density, the plasma components initial temperatures, and hot spot size. All the obtained results from four temperature theory model are compared with 3 temperature model. It is shown that the values of critical burn-up parameter calculated by four temperature theory are smaller than those of three temperature model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Polarization-sensitive electro-optic detection of terahertz wave using three different types of crystal symmetry: Toward broadband polarization spectroscopy

We investigated polarization-sensitive electro-optic (EO) detection of terahertz (THz) waves by using two uniaxial crystals: a c-cut gallium selenide and a c-cut lithium niobate crystals. We formulated a general frequency-domain description of EO detection by in-plane isotropic EO crystals, which holds regardless of the frequency. Based on this description, the polarization of THz waves can be derived by analyzing EO sampling signals measured with two orthogonal configurations of the in-plane isotropic EO crystals as well as typical (111) zinc-blende EO crystals. In addition, we experimentally demonstrated that the frequency-dependent polarization of THz waves can be reproducibly retrieved using three EO crystals with different crystal symmetries and with different phase matching conditions. Our description provides essential information for practical polarization sensing in the THz frequency range as well as in the mid-infrared range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy

In this report we show that the ability to measure the sub-1 cm -1 resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra (HR-BB-SFG-VS) of the –CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4’-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows for the first time the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral lineshapes in detail. The difference of the full width at half maxima (FWHM) of the imaginary and intensity SFG-VS spectra of the same vibrational mode is the signature of the Voigt lineshape and it measures the relative contribution to the overall lineshape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ±0.02 cm -1 peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm -1 and 21.6 ± 0.4 cm -1 , respectively, for the –CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm -1 agrees quantitatively with a Voigt lineshape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm -1 and a inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm -1 . These results shed new lights on the understanding and interpretation of the lineshapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2016

Indium-bump-free antimonide superlattice membrane detectors on silicon substrates

We present an approach to realize antimonide superlattices on silicon substrates without using conventional Indium-bump hybridization. In this approach, PIN superlattices are grown on top of a 60 nm Al0.6Ga0.4Sb sacrificial layer on a GaSb host substrate. Following the growth, the individual pixels are transferred using our epitaxial-lift off technique, which consists of a wet-etch to undercut the pixels followed by a dry-stamp process to transfer the pixels to a silicon substrate prepared with a gold layer. Structural and optical characterization of the transferred pixels was done using an optical microscope, scanning electron microscopy, and photoluminescence. The interface between the transferred pixels and the new substrate was abrupt, and no significant degradation in the optical quality was observed. An Indium-bump-free membrane detector was then fabricated using this approach. Spectral response measurements provided a 100% cut-off wavelength of 4.3 μm at 77 K. The performance of the membrane detector was compared to a control detector on the as-grown substrate. The membrane detector was limited by surface leakage current. The proposed approach could pave the way for wafer-level integration of photonic detectors on silicon substrates, which could dramatically reduce the cost of these detectors.

Zamiri, M. (ORCID:000000020042735X)↗

DOE OSTI2016

Graphene based plasmonic terahertz amplitude modulator operating above 100 MHz

The terahertz (THz) region of the electromagnetic spectrum holds great potential in many fields of study, from spectroscopy to biomedical imaging, remote gas sensing, and high speed communication. To fully exploit this potential, fast optoelectronic devices such as amplitude and phase modulators must be developed. In this work, we present a room temperature external THz amplitude modulator based on plasmonic bow-tie antenna arrays with graphene. By applying a modulating bias to a back gate electrode, the conductivity of graphene is changed, which modifies the reflection characteristics of the incoming THz radiation. The broadband response of the device was characterized by using THz time-domain spectroscopy, and the modulation characteristics such as the modulation depth and cut-off frequency were investigated with a 2.0 THz single frequency emission quantum cascade laser. An optical modulation cut-off frequency of 105 ± 15 MHz is reported. The results agree well with a lumped element circuit model developed to describe the device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

The electron localization as the information content of the conditional pair density

In the present work, the information gained by an electron for “knowing” about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (D{sub KL}) between the same-spin conditional pair probability density and the marginal probability. D{sub KL} is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of D{sub KL} with the number of σ-spin electrons of a system (N{sup σ}), the quantity χ = (N{sup σ} − 1) D{sub KL}f{sub cut} is introduced as a general descriptor that allows the quantification of the electron localization in the space. f{sub cut} is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Influence of a falling edge on high power microwave pulse combination

This paper presents an explanation of the influence of a microwave falling edge on high-power microwave pulse combination. Through particle-in-cell simulations, we discover that the falling edge is the driving factor that limits the output power of the combined pulses. We demonstrate that the space charge field, which accumulates to become comparable to the E-field at the falling edge of the former pulse, will trap the electrons in the gas layer and decrease its energy to attain a high ionization rate. Hence, avalanche discharge, caused by trapped electrons, makes the plasma density to approach the critical density and cuts off the latter microwave pulse. An X-band combination experiment is conducted with different pulse intervals. This experiment confirms that the high density plasma induced by the falling edge can cut off the latter pulse, and that the time required for plasma recombination in the transmission channel is several microseconds. To ensure a high output power for combined pulses, the latter pulse should be moved ahead of the falling edge of the former one, and consequently, a beat wave with high peak power becomes the output by adding two pulses with normal amplitudes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗