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DOE OSTI2014

Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory

Interaction forces between carboxylate colloidal latex particles of about 2 μm in diameter immersed in aqueous solutions of monovalent salts were measured with the colloidal probe technique, which is based on the atomic force microscope. We have systematically varied the ionic strength, the type of salt, and also the surface charge densities of the particles through changes in the solution pH. Based on these measurements, we have accurately measured the dispersion forces acting between the particles and estimated the apparent Hamaker constant to be (2.0 ± 0.5) × 10{sup −21} J at a separation distance of about 10 nm. This value is basically independent of the salt concentration and the type of salt. Good agreement with Lifshitz theory is found when roughness effects are taken into account. The combination of retardation and roughness effects reduces the value of the apparent Hamaker constant and its ionic strength dependence with respect to the case of ideally smooth surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

A detailed study of structural, electronic, and thermodynamic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/1,3-dimethyl-2-imidazolidinone (DMI) cocrystal under the hydrostatic pressure of 0–100 GPa was performed by using dispersion-corrected density functional theory (DFT-D) method. The calculated crystal structure is in reasonable agreement with the experimental data at the ambient pressure. Based on the analysis of lattice constants, bond lengths, bond angles, and dihedral angles under compression, it is found that HMX molecules in HMX/DMI cocrystal are seriously distorted. In addition, as the pressure increases, the band gap decreases gradually, which suggests that HMX/DMI cocrystal is becoming more metallic. Some important intermolecular interactions between HMX and DMI are also observed in the density of states spectrum. Finally, its thermodynamic properties were characterized, and the results show that HMX/DMI cocrystal is more easily formed in the low pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Li{sub 2}SO{sub 4}−Li{sub 2}O−P{sub 2}O{sub 5} ionic glass dispersed with [Bmim] [PF{sub 6}] ionic liquid: Electrical transport and thermal stability investigations

A fast ionic composite is prepared by dispersion of Ionic liquid [Bmim][PF{sub 6}] in Li{sub 2}SO{sub 4}−Li{sub 2}O−P{sub 2}O{sub 5} glass matrix by mixing and through grinding. Amorphous/glassy nature of the samples is confirmed by X-Ray diffraction (XRD). Surprisingly, the electrical conductivity of the samples is found to be increasing by ∼ 2 orders of magnitude and exhibits typical Arrhenius behavior with low activation energy. DC polarization and impedance spectroscopy measurements suggest that samples are essentially ionic in nature. The conductivity isotherms were also obtained at different temperatures (T < 100 °C) and found to be appreciably stable at least for ∼ 10 days.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Enhanced electrical transport in ionic liquid dispersed TMAI-PEO solid polymer electrolyte

A polymer composite is prepared by dispersing ionic liquid [Bmim][BF{sub 4}] in Polyethylene oxide-tetra methyl ammonium iodide composite and subsequent microwave treatment. X-ray diffraction patterns confirm the composite nature. To explore possibility of proton conductivity in these films, electrical transport is studied by impedance spectroscopy and DC polarization. It is revealed that addition of ionic liquid in host TMAI-PEO solid polymer electrolyte enhances the conductivity by ∼ 2 orders of magnitude. Polarization measurements suggest that composites are essentially ion conducting in nature. The maximum ionic conductivity is found to be ∼2 × 10{sup −5} for 10 wt % ionic liquid.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Analytic studies of dispersive properties of shear Alfvén and acoustic wave spectra in tokamaks

The properties of the low frequency shear Alfvén and acoustic wave spectra in toroidal geometry are examined analytically and numerically considering wave particle interactions with magnetically trapped and circulating particles, using the theoretical model described in [I. Chavdarovski and F. Zonca, Plasma Phys. Controlled Fusion 51, 115001 (2009)] and following the framework of the generalized fishbone-like dispersion relation. Effects of trapped particles as well as diamagnetic effects on the frequencies and damping rates of the beta-induced Alfvén eigenmodes, kinetic ballooning modes and beta-induced Alfvén-acoustic eigenmodes are discussed and shown to be crucial to give a proper assessment of mode structure and stability conditions. Present results also demonstrate the mutual coupling of these various branches and suggest that frequency as well as mode polarization are crucial for their identification on the basis of experimental evidence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Spatially resolved energy dispersive x-ray spectroscopic method for in-situ evaluation of mechanical properties during the growth of a C - Pt composite nanowire

A core-shell type C-Pt composite nanowire is fabricated using focused ion and electron beam induced chemical vapor deposition techniques. Using information from spatially resolved energy dispersive x-ray spectra, we detect the resonance vibration in the C-Pt composite nanowire. We use this method to measure the Young's moduli of the constituents (C, Pt) of the composite nanowire and also estimate the density of the FEB CVD grown Pt shell surrounding the C core. By measuring the resonance characteristics of the composite nanowire we estimate a Pt shell growth rate of ∼0.9 nms{sup −1}. The study is analyzed to suggest that the Pt shell growth mechanism is primarily governed by the sticking coefficient of the organometallic vapor on the C nanowire core.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Misfit strain of oxygen precipitates in Czochralski silicon studied with energy-dispersive X-ray diffraction

Annealed Czochralski Silicon wafers containing SiO{sub x} precipitates have been studied by high energy X-ray diffraction in a defocused Laue setup using a laboratory tungsten tube. The energy dispersive evaluation of the diffracted Bragg intensity of the 220 reflection within the framework of the statistical dynamical theory yields the static Debye-Waller factor E of the crystal, which gives access to the strain induced by the SiO{sub x} precipitates. The results are correlated with precipitate densities and sizes determined from transmission electron microscopy measurements of equivalent wafers. This allows for the determination of the constrained linear misfit ε between precipitate and crystal lattice. For samples with octahedral precipitates the values ranging from ε = 0.39 (+0.28/−0.12) to ε = 0.48 (+0.34/−0.16) indicate that self-interstitials emitted into the matrix during precipitate growth contribute to the lattice strain. In this case, the expected value calculated from literature values is ε = 0.26 ± 0.05. Further, the precise evaluation of Pendellösung oscillations in the diffracted Bragg intensity of as-grown wafers reveals a thermal Debye-Waller parameter for the 220 reflection B{sup 220}(293 K) of 0.5582 ± 0.0039 Å{sup 2} for a structure factor based on spherically symmetric scattering contributions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Phonon dispersion and quantization tuning of strained carbon nanotubes for flexible electronics

Graphene and carbon nanotubes are materials with large potentials for applications in flexible electronics. Such devices require a high level of sustainable strain and an understanding of the materials electrical properties under strain. Using supercell theory in conjunction with a comprehensive molecular mechanics model, the full band phonon dispersion of carbon nanotubes under uniaxial strain is studied. The results suggest an overall phonon softening and open up the possibility of phonon quantization tuning with uniaxial strain. The change in phonon quantization and the resulting increase in electron-phonon and phonon-phonon scattering rates offer further explanation and theoretical basis to the experimental observation of electrical properties degradation for carbon nanotubes under uniaxial strain.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

High resolution NMR study of T{sub 1} magnetic relaxation dispersion. IV. Proton relaxation in amino acids and Met-enkephalin pentapeptide

Nuclear Magnetic Relaxation Dispersion (NMRD) of protons was studied in the pentapeptide Met-enkephalin and the amino acids, which constitute it. Experiments were run by using high-resolution Nuclear Magnetic Resonance (NMR) in combination with fast field-cycling, thus enabling measuring NMRD curves for all individual protons. As in earlier works, Papers I–III, pronounced effects of intramolecular scalar spin-spin interactions, J-couplings, on spin relaxation were found. Notably, at low fields J-couplings tend to equalize the apparent relaxation rates within networks of coupled protons. In Met-enkephalin, in contrast to the free amino acids, there is a sharp increase in the proton T{sub 1}-relaxation times at high fields due to the changes in the regime of molecular motion. The experimental data are in good agreement with theory. From modelling the relaxation experiments we were able to determine motional correlation times of different residues in Met-enkephalin with atomic resolution. This allows us to draw conclusions about preferential conformation of the pentapeptide in solution, which is also in agreement with data from two-dimensional NMR experiments (rotating frame Overhauser effect spectroscopy). Altogether, our study demonstrates that high-resolution NMR studies of magnetic field-dependent relaxation allow one to probe molecular mobility in biomolecules with atomic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Structure of graphene oxide dispersed with ZnO nanoparticles

Graphene has been proposed as a promising two-dimensional nanomaterial with outstanding electronic, optical, thermal and mechanical properties for many applications. In present work a process of dispersion of graphene oxide with ZnO nanoparticles in ethanol solution with different pH values, have been studied. Samples have been characterized by XRD, SEM, PL, UV-visible spectroscopy and particles size measurement. The results analysis indicates overall improved emission spectrum. It has been observed that the average diameter of RGO (Reduced Graphene Oxide) decreases in presence of ZnO nanoparticles from 3.8μm to 0.41μm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Effect of CNTs dispersion on the thermal and mechanical properties of Cu/CNTs nanocomposites

Modified technique of metal injection molding (MIM) was used to fabricate multiwalled carbon nanotube (CNT) reinforced Cu nanocomposites. The effect of adding different amount of CNTs (0-10 vol.%) on the thermal and mechanical behaviour of the fabricated nanocomposites is presented. Scanning electron microscope analysis revealed homogenous dispersion of CNTs in Cu matrices at different CNTs contents. The experimentally measured thermal conductivities of Cu/CNTs nanocomposites showed extraordinary increase (76% higher than pure sintered Cu) with addition of 10 vol.% CNTs. As compared to the pure sintered Cu, increase in modulus of elasticity (Young's modulus) of Cu/CNTs nanocomposites sintered at 1050°C for 2.5 h was measured to be 48%. However, in case of 7.5 vol.% CNTs, Young's modulus was increased significantly about 51% compared to that of pure sintered Cu.

36 MATERIALS SCIENCE↗

DOE OSTI2014

A new method for polychromatic X-ray μLaue diffraction on a Cu pillar using an energy-dispersive pn-junction charge-coupled device

μLaue diffraction with a polychromatic X-ray beam can be used to measure strain fields and crystal orientations of micro crystals. The hydrostatic strain tensor can be obtained once the energy profile of the reflections is measured. However, this remains a challenge both on the time scale and reproducibility of the beam position on the sample. In this review, we present a new approach to obtain the spatial and energy profiles of Laue spots by using a pn-junction charge-coupled device, an energy-dispersive area detector providing 3D resolution of incident X-rays. The morphology and energetic structure of various Bragg peaks from a single crystalline Cu micro-cantilever used as a test system were simultaneously acquired. The method facilitates the determination of the Laue spots’ energy spectra without filtering the white X-ray beam. The synchrotron experiment was performed at the BM32 beamline of ESRF using polychromatic X-rays in the energy range between 5 and 25 keV and a beam size of 0.5 μm × 0.5 μm. The feasibility test on the well known system demonstrates the capabilities of the approach and introduces the “3D detector method” as a promising tool for material investigations to separate bending and strain for technical materials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited

We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition, we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases, the width of the tangential microscopic component of the pressure tensor profile increases, and the surface tension increases as the cutoff distance is larger. We have also checked the effect of the impulsive contribution to the pressure due to the discontinuity of the intermolecular interaction potential when it is cut. If this contribution is not accounted for in the calculation of the microscopic components of the pressure tensor, incorrect values of both components as well as a wrong structure along the vapour-liquid interface are obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions

Density functional theory based ab initio molecular dynamics is used to obtain microscopic details of the interactions in sodium chloride solutions. By following the changes in the atomic C{sub 6} coefficients under the Tkatchenko-Scheffler’s scheme, we were able to identify two different coordination situations for the Cl{sup −} ion with significant different capabilities to perform dispersion interactions. This capability is enhanced when the ion-ion distance corresponds to the contact ion-pair situation. Also, the oxygen and hydrogen atoms of the water molecules change their aptitudes to interact through van der Waals like terms when they are close to the cation region of the ion-pair. These results have interesting implications on the design of force fields to model electrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Investigation of Sn surface segregation during GeSn epitaxial growth by Auger electron spectroscopy and energy dispersive x-ray spectroscopy

The mechanism of Sn surface segregation during the epitaxial growth of GeSn on Si (001) substrates was investigated by Auger electron spectroscopy and energy dispersive X-ray spectroscopy. Sn surface segregation depends on the growth temperature and Sn content of GeSn layers. During Sn surface segregation, Sn-rich nanoparticles form and move on the surface during the deposition, which results in a rough surface owing to facet formation. The Sn-rich nanoparticles moving on the surface during the deposition absorb Sn from the periphery and yield a lower Sn content, not on the surface but within the layer, because the Sn surface segregation and the GeSn deposition occur simultaneously. Sn surface segregation can occur at a lower temperature during the deposition compared with that during postannealing. This suggests that the Sn surface segregation during the deposition is strongly promoted by the migration of deposited Ge and Sn adatoms on the surface originating from the thermal effect of substrate temperature, which also suggests that limiting the migration of deposited Ge and Sn adatoms can reduce the Sn surface segregation and improve the crystallinity of GeSn layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Simulation of the interaction of electromagnetic waves with dispersed particles in the propagation of breather in the surface layer of a liquid medium

A numerical simulation of the interaction of laser radiation with dispersed particles in the course of propagation of breather in the surface layer of the liquid breather was performed. The shape and amplitude of the acoustic signal formed in this interaction were obtained. Two acoustic signals, before and after the impact of a breather on the process of optical sound generation, were compared. Results of the comparison showed that the breather spreading over the surface of the liquid medium affecst the acoustic signal and its effect must be considered in the measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Switchable Q-switched and modelocked operation in ytterbium doped fiber laser under all-normal-dispersion configuration

We have constructed an Yb-doped fiber laser in all-normal-dispersion configuration which can be independently operated in Q-switched or modelocked configuration with the help of a simple fiber optic ring resonator (FORR). In the presence of FORR, the laser operates in Q-switched mode producing stable pulses in the range of 1 μs-200 ns with repetition rate in the range of 45 kHz-82 kHz. On the other hand, the laser can be easily switched to mode-locked operation by disjoining the FORR loop producing train of ultrashort pulses of ∼5 ps duration (compressible to ∼150 fs) at ∼38 MHz repetition rate. The transmission characteristics of FORR in combination with the nonlinear polarization rotation for passive Q-switching operation is numerically investigated and experimentally verified. The laser can serve as a versatile seed source for power amplifier which can be easily configured for application in the fields that require different pulsed fiber lasers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Structural phase transition of ternary dielectric SmGdO{sub 3}: Evidence from angle dispersive x-ray diffraction and Raman spectroscopic studies

High-pressure synchrotron based angle dispersive x-ray diffraction (ADXRD) studies were carried out on SmGdO{sub 3} (SGO) up to 25.7 GPa at room temperature. ADXRD results indicated a reversible pressure-induced phase transition from ambient monoclinic to hexagonal phase at ∼8.9 GPa. The observed pressure-volume data were fitted with the third order Birch-Murnaghan equation of state yielding zero pressure bulk modulus B{sub 0} = 132(22) and 177(9) GPa for monoclinic (B-type) and hexagonal (A-type) phases, respectively. Pressure dependent micro-Raman spectroscopy further confirmed the monoclinic to hexagonal phase transition at about 5.24 GPa. The mode Grüneisen parameters and pressure coefficients for different Raman modes corresponding to each individual phases of SGO were calculated using pressure dependent Raman mode analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗