Mechanical and physicochemical properties of AlN thin films obtained by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Cibert, C.; Tétard, F.; Djemia, P.; Champeaux, C.; Catherinot, A.; Tétard, D.

2004-10-01

AlN thin films have been deposited on Si(100) substrates by a pulsed laser deposition method. The deposition parameters (pressure, temperature, purity of target) play an important role in the mechanical and physicochemical properties. The films have been characterized using X-ray diffraction, atomic force microscopy, Brillouin light scattering, Fourier transform infrared spectroscopy and wettability testing. With a high purity target of AlN and a temperature deposition of 750 ∘C, the measured Rayleigh wave velocity is close to the one previously determined for AlN films grown at high temperature by metal-organic chemical vapour deposition. Growth of nanocrystalline AlN at low temperature and of AlN film with good crystallinity for samples deposited at higher temperature is confirmed by infrared spectroscopy, as it was by atomic force microscopy, in agreement with X-ray diffraction results. A high hydrophobicity has been measured with zero polar contribution for the surface energy. These results confirm that films made by pulsed laser deposition of pure AlN at relatively low temperature have good prospects for microelectromechanical systems applications.

Traceable atomic force microscopy of high-quality solvent-free crystals of [6,6]-phenyl-C61-butyric acid methyl ester

NASA Astrophysics Data System (ADS)

Lazzerini, Giovanni Mattia; Paternò, Giuseppe Maria; Tregnago, Giulia; Treat, Neil; Stingelin, Natalie; Yacoot, Andrew; Cacialli, Franco

2016-02-01

We report high-resolution, traceable atomic force microscopy measurements of high-quality, solvent-free single crystals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). These were grown by drop-casting PCBM solutions onto the spectrosil substrates and by removing the residual solvent in a vacuum. A home-built atomic force microscope featuring a plane mirror differential optical interferometer, fiber-fed from a frequency-stabilized laser (emitting at 632.8 nm), was used to measure the crystals' height. The optical interferometer together with the stabilized laser provides traceability (via the laser wavelength) of the vertical measurements made with the atomic force microscope. We find that the crystals can conform to the surface topography, thanks to their height being significantly smaller compared to their lateral dimensions (namely, heights between about 50 nm and 140 nm, for the crystals analysed, vs. several tens of microns lateral dimensions). The vast majority of the crystals are flat, but an isolated, non-flat crystal provides insights into the growth mechanism and allows identification of "molecular terraces" whose height corresponds to one of the lattice constants of the single PCBM crystal (1.4 nm) as measured with X-ray diffraction.

Traceable atomic force microscopy of high-quality solvent-free crystals of [6,6]-phenyl-C{sub 61}-butyric acid methyl ester

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lazzerini, Giovanni Mattia; Yacoot, Andrew; Paternò, Giuseppe Maria

2016-02-01

We report high-resolution, traceable atomic force microscopy measurements of high-quality, solvent-free single crystals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). These were grown by drop-casting PCBM solutions onto the spectrosil substrates and by removing the residual solvent in a vacuum. A home-built atomic force microscope featuring a plane mirror differential optical interferometer, fiber-fed from a frequency-stabilized laser (emitting at 632.8 nm), was used to measure the crystals' height. The optical interferometer together with the stabilized laser provides traceability (via the laser wavelength) of the vertical measurements made with the atomic force microscope. We find that the crystals can conform to the surfacemore » topography, thanks to their height being significantly smaller compared to their lateral dimensions (namely, heights between about 50 nm and 140 nm, for the crystals analysed, vs. several tens of microns lateral dimensions). The vast majority of the crystals are flat, but an isolated, non-flat crystal provides insights into the growth mechanism and allows identification of “molecular terraces” whose height corresponds to one of the lattice constants of the single PCBM crystal (1.4 nm) as measured with X-ray diffraction.« less

Growth process optimization of ZnO thin film using atomic layer deposition

NASA Astrophysics Data System (ADS)

Weng, Binbin; Wang, Jingyu; Larson, Preston; Liu, Yingtao

2016-12-01

The work reports experimental studies of ZnO thin films grown on Si(100) wafers using a customized thermal atomic layer deposition. The impact of growth parameters including H2O/DiethylZinc (DEZn) dose ratio, background pressure, and temperature are investigated. The imaging results of scanning electron microscopy and atomic force microscopy reveal that the dose ratio is critical to the surface morphology. To achieve high uniformity, the H2O dose amount needs to be at least twice that of DEZn per each cycle. If the background pressure drops below 400 mTorr, a large amount of nanoflower-like ZnO grains would emerge and increase surface roughness significantly. In addition, the growth temperature range between 200 °C and 250 °C is found to be the optimal growth window. And the crystal structures and orientations are also strongly correlated to the temperature as proved by electron back-scattering diffraction and x-ray diffraction results.

Algan/Gan Hemt By Magnetron Sputtering System

NASA Astrophysics Data System (ADS)

Garcia Perez, Roman

In this thesis, the growth of the semiconductor materials AlGaN and GaN is achieved by magnetron sputtering for the fabrication of High Electron Mobility Transistors (HEMTs). The study of the deposited nitrides is conducted by spectroscopy, diffraction, and submicron scale microscope methods. The preparation of the materials is performed using different parameters in terms of power, pressure, temperature, gas, and time. Silicon (Si) and Sapphire (Al2O3) wafers are used as substrates. The chemical composition and surface topography of the samples are analyzed to calculate the materials atomic percentages and to observe the devices surface. The instruments used for the semiconductors characterization are X-ray Photoelectron Spectroscopy (XPS), X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), and Atomic Force Microscope (AFM). The project focused its attention on the reduction of impurities during the deposition, the controlled thicknesses of the thin-films, the atomic configuration of the alloy AlxGa1-xN, and the uniformity of the surfaces.

Three-dimensional imaging of dislocation propagation during crystal growth and dissolution

PubMed Central

Schenk, Anna S.; Kim, Yi-Yeoun; Kulak, Alexander N.; Campbell, James M.; Nisbet, Gareth; Meldrum, Fiona C.; Robinson, Ian K.

2015-01-01

Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials 1,2. Their effects range from increased chemical reactivity 3,4 to enhanced mechanical properties 5,6. Dislocations have been widely studied using traditional techniques such as X-ray diffraction and optical imaging. Recent advances have enabled atomic force microscopy to study single dislocations 7 in two-dimensions (2D), while transmission electron microscopy (TEM) can now visualise strain fields in three-dimensions (3D) with near atomic resolution 8–10. However, these techniques cannot offer 3D imaging of the formation or movement of dislocations during dynamic processes. Here, we describe how Bragg Coherent Diffraction Imaging (BCDI) 11,12 can be used to visualize in 3D, the entire network of dislocations present within an individual calcite crystal during repeated growth and dissolution cycles. These investigations demonstrate the potential of BCDI for studying the mechanisms underlying the response of crystalline materials to external stimuli. PMID:26030304

Diffraction-Based Density Restraints for Membrane and Membrane-Peptide Molecular Dynamics Simulations

PubMed Central

Benz, Ryan W.; Nanda, Hirsh; Castro-Román, Francisco; White, Stephen H.; Tobias, Douglas J.

2006-01-01

We have recently shown that current molecular dynamics (MD) atomic force fields are not yet able to produce lipid bilayer structures that agree with experimentally-determined structures within experimental errors. Because of the many advantages offered by experimentally validated simulations, we have developed a novel restraint method for membrane MD simulations that uses experimental diffraction data. The restraints, introduced into the MD force field, act upon specified groups of atoms to restrain their mean positions and widths to values determined experimentally. The method was first tested using a simple liquid argon system, and then applied to a neat dioleoylphosphatidylcholine (DOPC) bilayer at 66% relative humidity and to the same bilayer containing the peptide melittin. Application of experiment-based restraints to the transbilayer double-bond and water distributions of neat DOPC bilayers led to distributions that agreed with the experimental values. Based upon the experimental structure, the restraints improved the simulated structure in some regions while introducing larger differences in others, as might be expected from imperfect force fields. For the DOPC-melittin system, the experimental transbilayer distribution of melittin was used as a restraint. The addition of the peptide caused perturbations of the simulated bilayer structure, but which were larger than observed experimentally. The melittin distribution of the simulation could be fit accurately to a Gaussian with parameters close to the observed ones, indicating that the restraints can be used to produce an ensemble of membrane-bound peptide conformations that are consistent with experiments. Such ensembles pave the way for understanding peptide-bilayer interactions at the atomic level. PMID:16950837

Microgravity

NASA Image and Video Library

2001-06-06

Atomic force microscopy uses laser technology to reveal a defect, a double-screw dislocation, on the surface of this crystal of canavalin, a major source of dietary protein for humans and domestic animals. When a crystal grows, attachment kinetics and transport kinetics are competing for control of the molecules. As a molecule gets close to the crystal surface, it has to attach properly for the crystal to be usable. NASA has funded investigators to look at those attachment kinetics from a theoretical standpoint and an experimental standpoint. Dr. Alex McPherson of the University of California, Irvine, is one of those investigators. He uses X-ray diffraction and atomic force microscopy in his laboratory to answer some of the many questions about how protein crystals grow. Atomic force microscopy provides a means of looking at how individual molecules are added to the surface of growing protein crystals. This helps McPherson understand the kinetics of protein crystal growth. McPherson asks, How fast do crystals grow? What are the forces involved? Investigators funded by NASA have clearly shown that such factors as the level of supersaturation and the rate of growth all affect the habit [characteristic arrangement of facets] of the crystal and the defects that occur in the crystal.

Protein crystal growth

NASA Technical Reports Server (NTRS)

2001-01-01

Atomic force microscopy uses laser technology to reveal a defect, a double-screw dislocation, on the surface of this crystal of canavalin, a major source of dietary protein for humans and domestic animals. When a crystal grows, attachment kinetics and transport kinetics are competing for control of the molecules. As a molecule gets close to the crystal surface, it has to attach properly for the crystal to be usable. NASA has funded investigators to look at those attachment kinetics from a theoretical standpoint and an experimental standpoint. Dr. Alex McPherson of the University of California, Irvine, is one of those investigators. He uses X-ray diffraction and atomic force microscopy in his laboratory to answer some of the many questions about how protein crystals grow. Atomic force microscopy provides a means of looking at how individual molecules are added to the surface of growing protein crystals. This helps McPherson understand the kinetics of protein crystal growth. McPherson asks, How fast do crystals grow? What are the forces involved? Investigators funded by NASA have clearly shown that such factors as the level of supersaturation and the rate of growth all affect the habit [characteristic arrangement of facets] of the crystal and the defects that occur in the crystal.

Nanoindentation hardness and atomic force microscope imaging studies of pressure-quenched zirconium metal

NASA Astrophysics Data System (ADS)

Catledge, Shane A.; Spencer, Philemon T.; Vohra, Yogesh K.

2000-11-01

We have carried out mechanical property measurements on zirconium metal compressed in a diamond anvil cell to 19 GPa at room temperature with subsequent quenching to room pressure. The irreversible transformation from the ambient hexagonal-close-packed phase to the simple hexagonal ω phase (AlB2 structure) is confirmed by synchrotron energy dispersive x-ray diffraction followed by nanoindentation of the pressure-quenched sample. We document an 80% increase in hardness as a consequence of the pressure-induced transformation to the ω phase at room temperature. This is a large increase for a metallic phase transformation and can be attributed to the presence of sp2-hybrid bonds forming graphite-like nets in the (0001) plane of the AlB2 structure. Atomic force microscopy of the indents shows that a plastic deformation of 2 μm in depth was achieved with a force of 200 mN.

Holographic Reconstruction of Photoelectron Diffraction and Its Circular Dichroism for Local Structure Probing

NASA Astrophysics Data System (ADS)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2018-06-01

The local atomic structure around a specific element atom can be recorded as a photoelectron diffraction pattern. Forward focusing peaks and diffraction rings around them indicate the directions and distances from the photoelectron emitting atom to the surrounding atoms. The state-of-the-art holography reconstruction algorithm enables us to image the local atomic arrangement around the excited atom in a real space. By using circularly polarized light as an excitation source, the angular momentum transfer from the light to the photoelectron induces parallax shifts in these diffraction patterns. As a result, stereographic images of atomic arrangements are obtained. These diffraction patterns can be used as atomic-site-resolved probes for local electronic structure investigation in combination with spectroscopy techniques. Direct three-dimensional atomic structure visualization and site-specific electronic property analysis methods are reviewed. Furthermore, circular dichroism was also found in valence photoelectron and Auger electron diffraction patterns. The investigation of these new phenomena provides hints for the development of new techniques for local structure probing.

Electrical properties of films of zinc oxide nanoparticles and its hybrid with reduced graphene oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madhuri, K. Priya; Bramhaiah, K.; John, Neena S., E-mail: jsneena@cnsms.res.in

Free-standing films of ZnO nanoparticles (NPs) and reduced graphene oxide (rGO)-ZnO NPs hybrid are prepared at a liquid/liquid interface. The films are characterized by UV-visible spectroscopy, X-ray diffraction, scanning electron microscopy and atomic force microscopy. ZnO film consists of spherical aggregated NPs while the hybrid film contains folded sheets of rGO with embedded ZnO NPs. Electrical properties of the films and its photoresponse in presence of UV radiation are investigated using current sensing atomic force microscopy (CSAFM) at nanoscale and bulk measurements using two probe methods. Enhancement in photocurrent is observed in both cases and the current imaging reveals anmore » inhomogeneous contribution by different ZnO grains in the film.« less

A micromachined membrane-based active probe for biomolecular mechanics measurement

NASA Astrophysics Data System (ADS)

Torun, H.; Sutanto, J.; Sarangapani, K. K.; Joseph, P.; Degertekin, F. L.; Zhu, C.

2007-04-01

A novel micromachined, membrane-based probe has been developed and fabricated as assays to enable parallel measurements. Each probe in the array can be individually actuated, and the membrane displacement can be measured with high resolution using an integrated diffraction-based optical interferometer. To illustrate its application in single-molecule mechanics experiments, this membrane probe was used to measure unbinding forces between L-selectin reconstituted in a polymer-cushioned lipid bilayer on the probe membrane and an antibody adsorbed on an atomic force microscope cantilever. Piconewton range forces between single pairs of interacting molecules were measured from the cantilever bending while using the membrane probe as an actuator. The integrated diffraction-based optical interferometer of the probe was demonstrated to have <10 fm Hz-1/2 noise floor for frequencies as low as 3 Hz with a differential readout scheme. With soft probe membranes, this low noise level would be suitable for direct force measurements without the need for a cantilever. Furthermore, the probe membranes were shown to have 0.5 µm actuation range with a flat response up to 100 kHz, enabling measurements at fast speeds.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eaton, Craig; Brahlek, Matthew; Engel-Herbert, Roman, E-mail: rue2@psu.edu

The authors report the growth of stoichiometric SrVO{sub 3} thin films on (LaAlO{sub 3}){sub 0.3}(Sr{sub 2}AlTaO{sub 6}){sub 0.7} (001) substrates using hybrid molecular beam epitaxy. This growth approach employs a conventional effusion cell to supply elemental A-site Sr and the metalorganic precursor vanadium oxytriisopropoxide (VTIP) to supply vanadium. Oxygen is supplied in its molecular form through a gas inlet. An optimal VTIP:Sr flux ratio has been identified using reflection high-energy electron-diffraction, x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy, demonstrating stoichiometric SrVO{sub 3} films with atomically flat surface morphology. Away from the optimal VTIP:Sr flux, characteristic changes inmore » the crystalline structure and surface morphology of the films were found, enabling identification of the type of nonstoichiometry. For optimal VTIP:Sr flux ratios, high quality SrVO{sub 3} thin films were obtained with smallest deviation of the lattice parameter from the ideal value and with atomically smooth surfaces, indicative of the good cation stoichiometry achieved by this growth technique.« less

Asymmetric diffraction by atomic gratings with optical PT symmetry in the Raman-Nath regime

NASA Astrophysics Data System (ADS)

Shui, Tao; Yang, Wen-Xing; Liu, Shaopeng; Li, Ling; Zhu, Zhonghu

2018-03-01

We propose and analyze an efficient scheme for the lopsided Raman-Nath diffraction of one-dimensional (1 D ) and two-dimensional (2 D ) atomic gratings with periodic parity-time (PT )-symmetric refractive index. The atomic grating is constructed by the cold-atomic vapor with two isotopes of rubidium, which is driven by weak probe field and space-dependent control field. Using experimentally achievable parameters, we identify the conditions under which PT -symmetric refractive index allows us to observe the lopsided Raman-Nath diffraction phenomenon and improve the diffraction efficiencies beyond what is achievable in a conventional atomic grating. The nontrivial atomic grating is a superposition of an amplitude grating and a phase grating. It is found that the lopsided Raman-Nath diffraction at the exceptional point (EP) of PT -symmetric grating originates from constructive and destructive interferences between the amplitude and phase gratings. Furthermore, we show that the PT -phase transition from unbroken to broken PT -symmetric regimes can modify the asymmetric distribution of the diffraction spectrum and that the diffraction efficiencies in the non-negative diffraction orders can be significantly enhanced when the atomic grating is pushed into a broken PT -symmetric phase. In addition, we also analyze the influence of the grating thickness on the diffraction spectrum. Our scheme may provide the possibility to design a gain-beam splitter with tunable splitting ratio and other optical components in integrated optics.

The Use of Atomic-Force Microscopy for Studying the Crystallization Process of Amorphous Alloys

NASA Astrophysics Data System (ADS)

Elmanov, G. N.; Ivanitskaya, E. A.; Dzhumaev, P. S.; Skrytniy, V. I.

The crystallization process of amorphous alloys is accompanied by the volume changes as a result of structural phase transitions. This leads to changes in the surface topography, which was studied by atomic force microscopy (AFM). The changes of the surface topography, structure and phase composition during multistage crystallization process of the metallic glasses with composition Ni71,5Cr6,8Fe2,7B11,9Si7,1 and Ni63,4Cr7,4Fe4,3Mn0,8B15,6Si8,5 (AWS BNi2) has been investigated. The obtained results on changing of the surface topography in crystallization process are in good agreement with the data of X-ray diffraction analysis (XRD). The nature of redistribution of some alloy components in the crystallization process has been suggested.

Surface Diagnostics in Tribology Technology and Advanced Coatings Development

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1999-01-01

This paper discusses the methodologies used for surface property measurement of thin films and coatings, lubricants, and materials in the field of tribology. Surface diagnostic techniques include scanning electron microscopy, transmission electron microscopy, atomic force microscopy, stylus profilometry, x-ray diffraction, electron diffraction, Raman spectroscopy, Rutherford backscattering, elastic recoil spectroscopy, and tribology examination. Each diagnostic technique provides specific measurement results in its own unique way. In due course it should be possible to coordinate the different pieces of information provided by these diagnostic techniques into a coherent self-consistent description of the surface properties. Examples are given on the nature and character of thin diamond films.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Epitaxial Growth of Graphene on 6H-SiC (0001) by Thermal Annealing

NASA Astrophysics Data System (ADS)

Tang, Jun; Liu, Zhong-Liang; Kang, Chao-Yang; Pan, Hai-Bin; Wei, Shi-Qiang; Xu, Peng-Shou; Gao, Yu-Qiang; Xu, Xian-Gang

2009-08-01

An epitaxial graphene (EG) layer is successfully grown on a Si-terminated 6H-SiC (0001) substrate by the method of thermal annealing in an ultrahigh vacuum molecular beam epitaxy chamber. The structure and morphology of the EG sample are characterized by reflection high energy diffraction (RHEED), Raman spectroscopy and atomic force microscopy (AFM). Graphene diffraction streaks can be seen in RHEED. The G and 2D peaks of graphene are clearly observed in the Raman spectrum. The AFM results show that the graphene nominal thickness is about 4-10 layers.

A Combined Molecular Dynamics and Experimental Study of Doped Polypyrrole.

PubMed

Fonner, John M; Schmidt, Christine E; Ren, Pengyu

2010-10-01

Polypyrrole (PPy) is a biocompatible, electrically conductive polymer that has great potential for battery, sensor, and neural implant applications. Its amorphous structure and insolubility, however, limit the experimental techniques available to study its structure and properties at the atomic level. Previous theoretical studies of PPy in bulk are also scarce. Using ab initio calculations, we have constructed a molecular mechanics force field of chloride-doped PPy (PPyCl) and undoped PPy. This model has been designed to integrate into the OPLS force field, and parameters are available for the Gromacs and TINKER software packages. Molecular dynamics (MD) simulations of bulk PPy and PPyCl have been performed using this force field, and the effects of chain packing and electrostatic scaling on the bulk polymer density have been investigated. The density of flotation of PPyCl films has been measured experimentally. Amorphous X-ray diffraction of PPyCl was obtained and correlated with atomic structures sampled from MD simulations. The force field reported here is foundational for bridging the gap between experimental measurements and theoretical calculations for PPy based materials.

Comparison of trimethylgallium and triethylgallium as “Ga” source materials for the growth of ultrathin GaN films on Si (100) substrates via hollow-cathode plasma-assisted atomic layer deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alevli, Mustafa, E-mail: mustafaalevli@marmara.edu.tr; Haider, Ali; Kizir, Seda

2016-01-15

GaN films grown by hollow cathode plasma-assisted atomic layer deposition using trimethylgallium (TMG) and triethylgallium (TEG) as gallium precursors are compared. Optimized and saturated TMG/TEG pulse widths were used in order to study the effect of group-III precursors. The films were characterized by grazing incidence x-ray diffraction, atomic force microscopy, x-ray photoelectron spectroscopy, and spectroscopic ellipsometry. Refractive index follows the same trend of crystalline quality, mean grain, and crystallite sizes. GaN layers grown using TMG precursor exhibited improved structural and optical properties when compared to GaN films grown with TEG precursor.

Polarizable atomic multipole X-ray refinement: application to peptide crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schnieders, Michael J.; Fenn, Timothy D.; Howard Hughes Medical Institute

2009-09-01

A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussianmore » multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.« less

Following the surface response of caffeine cocrystals to controlled humidity storage by atomic force microscopy.

PubMed

Cassidy, A M C; Gardner, C E; Jones, W

2009-09-08

Active pharmaceutical ingredient (API) stability in solid state tablet formulation is frequently a function of the relative humidity (RH) environment in which the drug is stored. Caffeine is one such problematic API. Previously reported caffeine cocrystals, however, were found to offer increased resistance to caffeine hydrate formation. Here we report on the use of atomic force microscopy (AFM) to image the surface of two caffeine cocrystal systems to look for differences between the surface and bulk response of the cocrystal to storage in controlled humidity environments. Bulk responses have previously been assessed by powder X-ray diffraction. With AFM, pinning sites were identified at step edges on caffeine/oxalic acid, with these sites leading to non-uniform step movement on going from ambient to 0% RH. At RH >75%, areas of fresh crystal growth were seen on the cocrystal surface. In the case of caffeine/malonic acid the cocrystals were observed to absorb water anisotropically after storage at 75% RH for 2 days, affecting the surface topography of the cocrystal. These results show that AFM expands on the data gathered by bulk analytical techniques, such as powder X-ray diffraction, by providing localised surface information. This surface information may be important for better predicting API stability in isolation and at a solid state API-excipient interface.

Epitaxially Grown Films of Standing and Lying Pentacene Molecules on Cu(110) Surfaces

PubMed Central

2011-01-01

Here, it is shown that pentacene thin films (30 nm) with distinctively different crystallographic structures and molecular orientations can be grown under essentially identical growth conditions in UHV on clean Cu(110) surfaces. By X-ray diffraction, we show that the epitaxially oriented pentacene films crystallize either in the “thin film” phase with standing molecules or in the “single crystal” structure with molecules lying with their long axes parallel to the substrate. The morphology of the samples observed by atomic force microscopy shows an epitaxial alignment of pentacene crystallites, which corroborates the molecular orientation observed by X-ray diffraction pole figures. Low energy electron diffraction measurements reveal that these dissimilar growth behaviors are induced by subtle differences in the monolayer structures formed by slightly different preparation procedures. PMID:21479111

Molecular weaving via surface-templated epitaxy of crystalline coordination networks.

NASA Astrophysics Data System (ADS)

Wang, Zhengbang; Błaszczyk, Alfred; Fuhr, Olaf; Heissler, Stefan; Wöll, Christof; Mayor, Marcel

2017-02-01

One of the dream reactions in polymer chemistry is the bottom-up, self-assembled synthesis of polymer fabrics, with interwoven, one-dimensional fibres of monomolecular thickness forming planar pieces of textiles. We have made a major step towards realizing this goal by assembling sophisticated, quadritopic linkers into surface-mounted metal-organic frameworks. By sandwiching these quadritopic linkers between sacrificial metal-organic framework thin films, we obtained multi-heteroepitaxial, crystalline systems. In a next step, Glaser-Hay coupling of triple bonds in the quadritopic linkers yields linear, interwoven polymer chains. X-ray diffraction studies revealed that this topochemical reaction leaves the MOF backbone completely intact. After removing the metal ions, the textile sheets can be transferred onto different supports and imaged using scanning electron microscopy and atomic-force microscopy. The individual polymer strands forming the two-dimensional textiles have lengths on the order of 200 nm, as evidenced by atomic-force microscopy images recorded from the disassembled textiles.

Dependence of Crystallographic Orientation on Pitting Corrosion Behavior of Ni-Fe-Cr Alloy 028

NASA Astrophysics Data System (ADS)

Zhang, LiNa; Szpunar, Jerzy A.; Dong, JianXin; Ojo, Olanrewaju A.; Wang, Xu

2018-06-01

The influence of crystallographic orientation on the pitting corrosion behavior of Ni-Fe-Cr alloy 028 was studied using a combination of X-ray diffraction (XRD), electron backscatter diffraction (EBSD), potentiodynamic polarization technique, and atomic force microscopy (AFM). The results show that there is anisotropy of pitting corrosion that strongly depends on crystallographic orientation of the surface plane. The distribution of pit density in a standard stereographic triangle indicates that the crystallographic planes close to {100} are more prone to pitting corrosion compared to planes {110} and {111}. The surface energy calculation of (001) and (111) shows that the plane with a high atomic packing density has a low surface energy with concomitant strong resistance to pitting corrosion. A correlation function between crystallographic orientation and pitting corrosion susceptibility suggests a method that not only predicts the pitting resistance of known textured materials, but also could help to improve corrosion resistance by controlling material texture.

Ensemble modeling of very small ZnO nanoparticles.

PubMed

Niederdraenk, Franziska; Seufert, Knud; Stahl, Andreas; Bhalerao-Panajkar, Rohini S; Marathe, Sonali; Kulkarni, Sulabha K; Neder, Reinhard B; Kumpf, Christian

2011-01-14

The detailed structural characterization of nanoparticles is a very important issue since it enables a precise understanding of their electronic, optical and magnetic properties. Here we introduce a new method for modeling the structure of very small particles by means of powder X-ray diffraction. Using thioglycerol-capped ZnO nanoparticles with a diameter of less than 3 nm as an example we demonstrate that our ensemble modeling method is superior to standard XRD methods like, e.g., Rietveld refinement. Besides fundamental properties (size, anisotropic shape and atomic structure) more sophisticated properties like imperfections in the lattice, a size distribution as well as strain and relaxation effects in the particles and-in particular-at their surface (surface relaxation effects) can be obtained. Ensemble properties, i.e., distributions of the particle size and other properties, can also be investigated which makes this method superior to imaging techniques like (high resolution) transmission electron microscopy or atomic force microscopy, in particular for very small nanoparticles. For the particles under study an excellent agreement of calculated and experimental X-ray diffraction patterns could be obtained with an ensemble of anisotropic polyhedral particles of three dominant sizes, wurtzite structure and a significant relaxation of Zn atoms close to the surface.

Single-Slit Diffraction Pattern of a Thermal Atomic Potassium Beam

ERIC Educational Resources Information Center

Leavitt, John A.; Bills, Francis A.

1969-01-01

The diffraction of a full thermal atomic potassium beam by a single slit was observed. Four experimental diffraction patterns were compared with that predicted by de Brogtie's hypothesis and simple scalar Fresnel diffraction theory. Possible reasons for the differences were discussed. (LC)

GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code.

PubMed

E, J C; Wang, L; Chen, S; Zhang, Y Y; Luo, S N

2018-03-01

GAPD, a graphics-processing-unit (GPU)-accelerated atom-based polychromatic diffraction simulation code for direct, kinematics-based, simulations of X-ray/electron diffraction of large-scale atomic systems with mono-/polychromatic beams and arbitrary plane detector geometries, is presented. This code implements GPU parallel computation via both real- and reciprocal-space decompositions. With GAPD, direct simulations are performed of the reciprocal lattice node of ultralarge systems (∼5 billion atoms) and diffraction patterns of single-crystal and polycrystalline configurations with mono- and polychromatic X-ray beams (including synchrotron undulator sources), and validation, benchmark and application cases are presented.

Direct observation for atomically flat and ordered vertical {111} side-surfaces on three-dimensionally figured Si(110) substrate using scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Yang, Haoyu; Hattori, Azusa N.; Ohata, Akinori; Takemoto, Shohei; Hattori, Ken; Daimon, Hiroshi; Tanaka, Hidekazu

2017-11-01

A three-dimensional Si{111} vertical side-surface structure on a Si(110) wafer was fabricated by reactive ion etching (RIE) followed by wet-etching and flash-annealing treatments. The side-surface was studied with scanning tunneling microscopy (STM) in atomic scale for the first time, in addition to atomic force microscopy (AFM), scanning electron microscopy (SEM), and low-energy electron diffraction (LEED). AFM and SEM showed flat and smooth vertical side-surfaces without scallops, and STM proved the realization of an atomically-flat 7 × 7-reconstructed structure, under optimized RIE and wet-etching conditions. STM also showed that a step-bunching occurred on the produced {111} side-surface corresponding to a reversely taped side-surface with a tilt angle of a few degrees, but did not show disordered structures. Characteristic LEED patterns from both side- and top-reconstructed surfaces were also demonstrated.

The role of Gouy phase on the mechanical effects of Laguerre-Gaussian light interacting with atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lembessis, V. E., E-mail: vlempesis@ksu.edu.sa; Babiker, M.; Ellinas, D.

2016-06-10

We consider the case of Laguerre-Gaussian (LG) light with high values of radial index, p, and/or winding number l, focussing on the effects of the Gouy phase together with other phase contributions due to the curvature in a Laguerre Gaussian beam when it interacts with atoms at near resonance. We show here that these phase anomalies amount to a significant reduction of the axial wavevector and thus lead to additional contributions to the phase gradient in the vicinity of the focus plane. In consequence, the axial recoil effects due to the stimulated emission and absorption of light by the atommore » become smaller. This has important effects on the dissipative axial forces acting on the atom, on the momentum fluctuations associated with the photon absorption and stimulated emission and on diffraction of atoms through light masks created by LG beams.« less

Nanocrystalline SnO2 formation using energetic ion beam.

PubMed

Mohanty, T; Batra, Y; Tripathi, A; Kanjilal, D

2007-06-01

Nanocrystalline tin oxide (SnO2) thin films grown by RF magnetron sputtering technique were characterized by UV-Visible absorption spectroscopy and Photoluminescence spectroscopy. From atomic force microscopic (AFM) and Glancing angle X-ray diffraction (GAXRD) measurements, the radius of grains was found to be approximately 6+/-2 nm. The thin films were bombarded with 250 keV Xe2+ ion beam to observe the stability of nanophases against radiation. For ion bombarded films, optical absorption band edge is shifted towards red region. Atomic force microscopy studies show that the radius of the grains was increased to approximately 8 +/- 1 nm and the grains were nearly uniform in size. The size of the grains has been reduced after ion bombardment in the case of films grown on Si. During this process, defects such as vacancies, voids were generated in the films as well as in the substrates. Ion bombardment induces local temperature increase of thin films causing melting of films. Ion beam induced defects enhances the diffusion of atoms leading to uniformity in size of grains. The role of matrix on ion beam induced grain growth is discussed.

Nanorelief of the natural cleavage surface of triglycine sulphate crystals with substitutional and interstitial impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belugina, N. V.; Gainutdinov, R. V.; Tolstikhina, A. L., E-mail: alla@ns.crys.ras.ru

2011-11-15

Ferroelectric triglycine sulphate crystals (TGS) with substitutional (LADTGS+ADP, DTGS) and interstitial (Cr) impurities have been studied by atomic-force microscopy, X-ray diffraction, and X-ray fluorescence. The nanorelief parameters of the mirror cleavage TGS(010) surface have been measured with a high accuracy. A correlation between the crystal defect density in the bulk and the cleavage surface nanorelief is revealed at the submicrometer level.

Neutron Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms of Nanocrystalline SiC

NASA Technical Reports Server (NTRS)

Stelmakh, S.; Grzanka, E.; Zhao, Y.; Palosz, W.; Palosz, B.

2004-01-01

Thermal atomic motions of nanocrystalline Sic were characterized by two temperature atomic factors B(sub core), and B(sub shell). With the use of wide angle neutron diffraction data it was shown that at the diffraction vector above 15A(exp -1) the Wilson plots gives directly the temperature factor of the grain interior (B(sub core)). At lower Q values the slope of the Wilson plot provides information on the relative amplitudes of vibrations of the core and shell atoms.

Anomalous Diffraction in Crystallographic Phase Evaluation

PubMed Central

Hendrickson, Wayne A.

2014-01-01

X-ray diffraction patterns from crystals of biological macromolecules contain sufficient information to define atomic structures, but atomic positions are inextricable without having electron-density images. Diffraction measurements provide amplitudes, but the computation of electron density also requires phases for the diffracted waves. The resonance phenomenon known as anomalous scattering offers a powerful solution to this phase problem. Exploiting scattering resonances from diverse elements, the methods of multiwavelength anomalous diffraction (MAD) and single-wavelength anomalous diffraction (SAD) now predominate for de novo determinations of atomic-level biological structures. This review describes the physical underpinnings of anomalous diffraction methods, the evolution of these methods to their current maturity, the elements, procedures and instrumentation used for effective implementation, and the realm of applications. PMID:24726017

Optical diffraction for measurements of nano-mechanical bending

NASA Astrophysics Data System (ADS)

Hermans, Rodolfo I.; Dueck, Benjamin; Ndieyira, Joseph Wafula; McKendry, Rachel A.; Aeppli, Gabriel

2016-06-01

We explore and exploit diffraction effects that have been previously neglected when modelling optical measurement techniques for the bending of micro-mechanical transducers such as cantilevers for atomic force microscopy. The illumination of a cantilever edge causes an asymmetric diffraction pattern at the photo-detector affecting the calibration of the measured signal in the popular optical beam deflection technique (OBDT). The conditions that avoid such detection artefacts conflict with the use of smaller cantilevers. Embracing diffraction patterns as data yields a potent detection technique that decouples tilt and curvature and simultaneously relaxes the requirements on the illumination alignment and detector position through a measurable which is invariant to translation and rotation. We show analytical results, numerical simulations and physiologically relevant experimental data demonstrating the utility of the diffraction patterns. We offer experimental design guidelines and quantify possible sources of systematic error in OBDT. We demonstrate a new nanometre resolution detection method that can replace OBDT, where diffraction effects from finite sized or patterned cantilevers are exploited. Such effects are readily generalized to cantilever arrays, and allow transmission detection of mechanical curvature, enabling instrumentation with simpler geometry. We highlight the comparative advantages over OBDT by detecting molecular activity of antibiotic Vancomycin.

Large Area Atomically Flat Surfaces via Exfoliation of Bulk Bi 2Se 3 Single Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melamed, Celeste L.; Ortiz, Brenden R.; Gorai, Prashun

In this paper, we present an exfoliation method that produces cm 2-area atomically flat surfaces from bulk layered single crystals, with broad applications such as for the formation of lateral heterostructures and for use as substrates for van der Waals epitaxy. Single crystals of Bi 2Se 3 were grown using the Bridgman method and examined with X-ray reciprocal space maps, Auger spectroscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. An indium-bonding exfoliation technique was developed that produces multiple ~100 um thick atomically flat, macroscopic (>1 cm 2) slabs from each Bi 2Se 3 source crystal. Two-dimensional X-ray diffraction and reciprocalmore » space maps confirm the high crystalline quality of the exfoliated surfaces. Atomic force microscopy reveals that the exfoliated surfaces have an average root-mean-square (RMS) roughness of ~0.04 nm across 400 μm 2 scans and an average terrace width of 70 um between step edges. First-principles calculations reveal exfoliation energies of Bi 2Se 3 and a number of other layered compounds, which demonstrate relevance of our method across the field of 2D materials. While many potential applications exist, excellent lattice matching with the III-V alloy space suggests immediate potential for the use of these exfoliated layered materials as epitaxial substrates for photovoltaic development.« less

Large Area Atomically Flat Surfaces via Exfoliation of Bulk Bi 2Se 3 Single Crystals

DOE PAGES

Melamed, Celeste L.; Ortiz, Brenden R.; Gorai, Prashun; ...

2017-09-12

In this paper, we present an exfoliation method that produces cm 2-area atomically flat surfaces from bulk layered single crystals, with broad applications such as for the formation of lateral heterostructures and for use as substrates for van der Waals epitaxy. Single crystals of Bi 2Se 3 were grown using the Bridgman method and examined with X-ray reciprocal space maps, Auger spectroscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. An indium-bonding exfoliation technique was developed that produces multiple ~100 um thick atomically flat, macroscopic (>1 cm 2) slabs from each Bi 2Se 3 source crystal. Two-dimensional X-ray diffraction and reciprocalmore » space maps confirm the high crystalline quality of the exfoliated surfaces. Atomic force microscopy reveals that the exfoliated surfaces have an average root-mean-square (RMS) roughness of ~0.04 nm across 400 μm 2 scans and an average terrace width of 70 um between step edges. First-principles calculations reveal exfoliation energies of Bi 2Se 3 and a number of other layered compounds, which demonstrate relevance of our method across the field of 2D materials. While many potential applications exist, excellent lattice matching with the III-V alloy space suggests immediate potential for the use of these exfoliated layered materials as epitaxial substrates for photovoltaic development.« less

Structural rejuvenation in bulk metallic glasses

DOE PAGES

Tong, Yang; Iwashita, T.; Dmowski, Wojciech; ...

2015-01-05

Using high-energy X-ray diffraction we study structural changes in bulk metallic glasses after uniaxial compressive homogeneous deformation at temperatures slightly below the glass transition. We observe that deformation results in structural disordering corresponding to an increase in the fictive, or effective, temperature. However, the structural disordering saturates after yielding. Lastly, examination of the experimental structure and molecular dynamics simulation suggests that local changes in the atomic connectivity network are the main driving force of the structural rejuvenation.

Structural rejuvenation in bulk metallic glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tong, Yang; Iwashita, T.; Dmowski, Wojciech

Using high-energy X-ray diffraction we study structural changes in bulk metallic glasses after uniaxial compressive homogeneous deformation at temperatures slightly below the glass transition. We observe that deformation results in structural disordering corresponding to an increase in the fictive, or effective, temperature. However, the structural disordering saturates after yielding. Lastly, examination of the experimental structure and molecular dynamics simulation suggests that local changes in the atomic connectivity network are the main driving force of the structural rejuvenation.

Synthesis and surface characterization of alumina-silica-zirconia nanocomposite ceramic fibres on aluminium at room temperature

NASA Astrophysics Data System (ADS)

Mubarak Ali, M.; Raj, V.

2010-04-01

Alumina-silica-zirconia nanocomposite (ASZNC) ceramic fibres were synthesized by conventional anodization route. Scanning Electron Microscopy (SEM), Atomic Force microscopy (AFM), X-Ray Diffraction (XRD) and Energy Dispersive X-Ray spectroscopy (EDAX) were used to characterize the morphology and crystalloid structure of ASZNC fibres. Current density (DC) is one of the important parameters to get the alumina-silica-zirconia nanocomposite (ASZNC) ceramic fibres by this route. Annealing of the films exhibited a drastic change in the properties due to improved crystallinity. The root mean square roughness of the sample observed from atomic force microscopic analysis is about 71.5 nm which is comparable to the average grain size of the coatings which is about 72 nm obtained from X-Ray diffraction. The results indicate that, the ASZNC fibres are arranged well in the nanostructure. The thickness of the coating increased with the anodizing time, but the coatings turned rougher and more porous. At the initial stage the growth of ceramic coating increases inwards to the metal substrate and outwards to the coating surface simultaneously. Subsequently, it mainly grows towards the metal substrate and the density of the ceramic coating increases gradually, which results in the decrease of the total thickness as anodizing time increases. This new approach of preparing ASZNC ceramic fibres may be important in applications ranging from gas sensors to various engineering materials.

Nanoscale decomposition of Nb-Ru-O

NASA Astrophysics Data System (ADS)

Music, Denis; Geyer, Richard W.; Chen, Yen-Ting

2016-11-01

A correlative theoretical and experimental methodology has been employed to explore the decomposition of amorphous Nb-Ru-O at elevated temperatures. Density functional theory based molecular dynamics simulations reveal that amorphous Nb-Ru-O is structurally modified within 10 ps at 800 K giving rise to an increase in the planar metal - oxygen and metal - metal population and hence formation of large clusters, which signifies atomic segregation. The driving force for this atomic segregation process is 0.5 eV/atom. This is validated by diffraction experiments and transmission electron microscopy of sputter-synthesized Nb-Ru-O thin films. Room temperature samples are amorphous, while at 800 K nanoscale rutile RuO2 grains, self-organized in an amorphous Nb-O matrix, are observed, which is consistent with our theoretical predictions. This amorphous/crystalline interplay may be of importance for next generation of thermoelectric devices.

Disentangling atomic-layer-specific x-ray absorption spectra by Auger electron diffraction spectroscopy

NASA Astrophysics Data System (ADS)

Matsui, Fumihiko; Matsushita, Tomohiro; Kato, Yukako; Hashimoto, Mie; Daimon, Hiroshi

2009-11-01

In order to investigate the electronic and magnetic structures of each atomic layer at subsurface, we have proposed a new method, Auger electron diffraction spectroscopy, which is the combination of x-ray absorption spectroscopy (XAS) and Auger electron diffraction (AED) techniques. We have measured a series of Ni LMM AED patterns of the Ni film grown on Cu(001) surface for various thicknesses. Then we deduced a set of atomic-layer-specific AED patterns in a numerical way. Furthermore, we developed an algorithm to disentangle XANES spectra from different atomic layers using these atomic-layer-specific AED patterns. Surface and subsurface core level shift were determined for each atomic layer.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Drozdov, Yu. N., E-mail: drozdyu@ipmras.ru; Drozdov, M. N.; Yunin, P. A.

It is demonstrated using X-ray diffraction and atomic force microscopy that elastic stresses in GeSi layers on Si (115) substrates relax more effectively than in the same layers on Si (001) substrates. This fact is attributed to the predominant contribution of one of the (111) slip planes on the (115) cut. The atomicforce-microscopy image of the GeSi/Si(115) surface reveals unidirectional slip planes, while the GeSi/Si(001) image contains a grid of orthogonal lines and defects at the points of their intersection. As a result, thick GeSi layers on Si (115) have a reduced surface roughness. A technique for calculating the parametersmore » of relaxation of the layer on the Si (115) substrate using X-ray diffraction data is discussed.« less

Roughness measurement and ion-beam polishing of super-smooth optical surfaces of fused quartz and optical ceramics.

PubMed

Chkhalo, N I; Churin, S A; Pestov, A E; Salashchenko, N N; Vainer, Yu A; Zorina, M V

2014-08-25

The main problems and the approach used by the authors for roughness metrology of super-smooth surfaces designed for diffraction-quality X-ray mirrors are discussed. The limitations of white light interferometry and the adequacy of the method of atomic force microscopy for surface roughness measurements in a wide range of spatial frequencies are shown and the results of the studies of the effect of etching by argon and xenon ions on the surface roughness of fused quartz and optical ceramics, Zerodur, ULE and Sitall, are given. Substrates of fused quartz and ULE with the roughness, satisfying the requirements of diffraction-quality optics intended for working in the spectral range below 10 nm, are made.

High indium content homogenous InAlN layers grown by plasma-assisted molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Kyle, Erin C. H.; Kaun, Stephen W.; Wu, Feng; Bonef, Bastien; Speck, James S.

2016-11-01

InAlN grown by plasma-assisted molecular beam epitaxy often contains a honeycomb microstructure. The honeycomb microstructure consists of 5-10 nm diameter aluminum-rich regions which are surrounded by indium-rich regions. Layers without this microstructure were previously developed for nominally lattice-matched InAlN and have been developed here for higher indium content InAlN. In this study, InAlN was grown in a nitrogen-rich environment with high indium to aluminum flux ratios at low growth temperatures. Samples were characterized by high-resolution x-ray diffraction, atomic force microscopy, high-angle annular dark-field scanning transmission electron microscopy, and atom probe tomography. Atomic force microscopy showed InAlN layers grown at temperatures below 450 °C under nitrogen-rich conditions were free of droplets. InAlN films with indium contents up to 81% were grown at temperatures between 410 and 440 °C. High-angle annular dark-field scanning transmission electron microscopy and atom probe tomography showed no evidence of honeycomb microstructure for samples with indium contents of 34% and 62%. These layers are homogeneous and follow a random alloy distribution. A growth diagram for InAlN of all indium contents is reported.

Atomic Resolution of Calcium and Oxygen Sublattices of Calcite in Ambient Conditions by Atomic Force Microscopy Using qPlus Sensors with Sapphire Tips.

PubMed

Wastl, Daniel S; Judmann, Michael; Weymouth, Alfred J; Giessibl, Franz J

2015-01-01

Characterization and imaging at the atomic scale with atomic force microscopy in biocompatible environments is an ongoing challenge. We demonstrate atomically resolved imaging of the calcite (101̅4) surface plane using stiff quartz cantilevers ("qPlus sensors", stiffness k = 1280 N/m) equipped with sapphire tips in ambient conditions without any surface preparation. With 10 atoms in one surface unit cell, calcite has a highly complex surface structure comprising three different chemical elements (Ca, C, and O). We obtain true atomic resolution of calcite in air at relative humidity ranging from 20% to 40%, imaging atomic steps and single atomic defects. We observe a great durability of sapphire tips with their Mohs hardness of 9, only one step below diamond. Depending on the state of the sapphire tip, we resolve either the calcium or the oxygen sublattice. We determine the tip termination by comparing the experimental images with simulations and discuss the possibility of chemical tip identification in air. The main challenges for imaging arise from the presence of water layers, which form on almost all surfaces and have the potential to dissolve the crystal surface. Frequency shift versus distance spectra show the presence of at least three ordered hydration layers. The measured height of the first hydration layer corresponds well to X-ray diffraction data and molecular dynamic simulations, namely, ∼220 pm. For the following hydration layers we measure ∼380 pm for the second and third layer, ending up in a total hydration layer thickness of at least 1 nm. Understanding the influence of water layers and their structure is important for surface segregation, surface reactions including reconstructions, healing of defects, and corrosion.

Morphology and crystallinity of ZnS nanocolumns prepared by glancing angle deposition.

PubMed

Lu, Lifang; Zhang, Fujun; Xu, Zheng; Zhao, Suling; Wang, Yongsheng

2010-03-01

ZnS films with different morphologies and nanometer structures were fabricated via high vacuum electron beam deposition by changing the oblique angle alpha between the incoming particle flux and the substrate normal. The morphology and crystallinity of ZnS nanocrystalline films prepared on the substrates at alpha = 0 degrees and 80 degrees were characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), and X-ray diffraction. These experimental results show that the ZnS nanocolumn structure was formed at the situation of alpha = 80 degrees. The incidence angle also strongly influenced the crystallinity of thin films. The most intensive diffraction peaks changed from (220) to (111) when the incidence angle was set to 0 degrees and 80 degrees. The dynamic growth process of ZnS films at alpha = 0 degrees and 80 degrees has been analyzed by shadow effect and atomic surface diffusion. The transmittance spectra of the ZnS thin films prepared at different oblique angles were measured, and the transmissivity of ZnS nanocolumn thin films was enhanced compared with ZnS thin films prepared by normal deposition in the visible light range.

Seeded Physical Vapor Transport of Cadmium-Zinc Telluride Crystals: Growth and Characterization

NASA Technical Reports Server (NTRS)

Palosz, W.; George, M. A.; Collins, E. E.; Chen, K.-T.; Zhang, Y.; Burger, A.

1997-01-01

Crystals of Cd(1-x)Zn(x)Te with x = 0.2 and 40 g in weight were grown on monocrystalline cadmium-zinc telluride seeds by closed-ampoule physical vapor transport with or without excess (Cd + Zn) in the vapor phase. Two post-growth cool-down rates were used. The crystals were characterized using low temperature photoluminescence, atomic force microscopy, chemical etching, X-ray diffraction and electrical measurements. No formation of a second, ZnTe-rich phase was observed.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

NASA Astrophysics Data System (ADS)

Tamma, Venkata Ananth; Huang, Fei; Nowak, Derek; Kumar Wickramasinghe, H.

2016-06-01

We report on stimulated Raman spectroscopy and nanoscopy of molecules, excited without resonant electronic enhancement gain, and recorded using near field photon induced forces. Photon-induced interaction forces between the sharp metal coated silicon tip of an Atomic Force Microscope (AFM) and a sample resulting from stimulated Raman excitation were detected. We controlled the tip to sample spacing using the higher order flexural eigenmodes of the AFM cantilever, enabling the tip to come very close to the sample. As a result, the detection sensitivity was increased compared with previous work on Raman force microscopy. Raman vibrational spectra of azobenzene thiol and l-phenylalanine were measured and found to agree well with published results. Near-field force detection eliminates the need for far-field optical spectrometer detection. Recorded images show spatial resolution far below the optical diffraction limit. Further optimization and use of ultrafast pulsed lasers could push the detection sensitivity towards the single molecule limit.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tamma, Venkata Ananth; Huang, Fei; Kumar Wickramasinghe, H., E-mail: hkwick@uci.edu

We report on stimulated Raman spectroscopy and nanoscopy of molecules, excited without resonant electronic enhancement gain, and recorded using near field photon induced forces. Photon-induced interaction forces between the sharp metal coated silicon tip of an Atomic Force Microscope (AFM) and a sample resulting from stimulated Raman excitation were detected. We controlled the tip to sample spacing using the higher order flexural eigenmodes of the AFM cantilever, enabling the tip to come very close to the sample. As a result, the detection sensitivity was increased compared with previous work on Raman force microscopy. Raman vibrational spectra of azobenzene thiol andmore » l-phenylalanine were measured and found to agree well with published results. Near-field force detection eliminates the need for far-field optical spectrometer detection. Recorded images show spatial resolution far below the optical diffraction limit. Further optimization and use of ultrafast pulsed lasers could push the detection sensitivity towards the single molecule limit.« less

Synthesis of nanocrystalline diamonds by microwave plasma

NASA Astrophysics Data System (ADS)

Purohit, V. S.; Jain, Deepti; Sathe, V. G.; Ganesan, V.; Bhoraskar, S. V.

2007-03-01

Nanocrystalline diamonds, varying in size from 40 to 400 nm, with random faceting were grown without the help of initial nucleation sites on nickel substrates as seen by scanning electron micrographs. These carbonaceous films were deposited in a microwave plasma reactor using hexane/nitrogen based chemical vapour deposition. The substrate temperatures during deposition were varied from 400 to 600 °C. The morphological investigations obtained by scanning electron micrographs and atomic force microscopy revealed the presence of nanocrystallites with multifaceted structures. Micro Raman investigations were carried out on the deposited films, which conclusively inferred that the growth of nanodiamond crystallites seen in the scanning electron micrographs correlate with clear Raman peaks appearing at 1120 and 1140 cm-1. Nanoindentation analysis with atomic force microscopy has revealed that the carbonaceous deposition identified by the Raman line at ~1140 cm-1, in fact, is related to nanodiamond on account of its hardness which was ~30 GPa. X-ray diffraction data supported this fact.

Molecular weaving via surface-templated epitaxy of crystalline coordination networks.

PubMed Central

Wang, Zhengbang; Błaszczyk, Alfred; Fuhr, Olaf; Heissler, Stefan; Wöll, Christof; Mayor, Marcel

2017-01-01

One of the dream reactions in polymer chemistry is the bottom-up, self-assembled synthesis of polymer fabrics, with interwoven, one-dimensional fibres of monomolecular thickness forming planar pieces of textiles. We have made a major step towards realizing this goal by assembling sophisticated, quadritopic linkers into surface-mounted metal-organic frameworks. By sandwiching these quadritopic linkers between sacrificial metal-organic framework thin films, we obtained multi-heteroepitaxial, crystalline systems. In a next step, Glaser–Hay coupling of triple bonds in the quadritopic linkers yields linear, interwoven polymer chains. X-ray diffraction studies revealed that this topochemical reaction leaves the MOF backbone completely intact. After removing the metal ions, the textile sheets can be transferred onto different supports and imaged using scanning electron microscopy and atomic-force microscopy. The individual polymer strands forming the two-dimensional textiles have lengths on the order of 200 nm, as evidenced by atomic-force microscopy images recorded from the disassembled textiles. PMID:28198388

Structural, magnetic, and transport properties of Permalloy for spintronic experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nahrwold, Gesche; Scholtyssek, Jan M.; Motl-Ziegler, Sandra

2010-07-15

Permalloy (Ni{sub 80}Fe{sub 20}) is broadly used to prepare magnetic nanostructures for high-frequency experiments where the magnetization is either excited by electrical currents or magnetic fields. Detailed knowledge of the material properties is mandatory for thorough understanding its magnetization dynamics. In this work, thin Permalloy films are grown by dc-magnetron sputtering on heated substrates and by thermal evaporation with subsequent annealing. The specific resistance is determined by van der Pauw methods. Point-contact Andreev reflection is employed to determine the spin polarization of the films. The topography is imaged by atomic-force microscopy, and the magnetic microstructure by magnetic-force microscopy. Transmission-electron microscopymore » and transmission-electron diffraction are performed to determine atomic composition, crystal structure, and morphology. From ferromagnetic resonance absorption spectra the saturation magnetization, the anisotropy, and the Gilbert damping parameter are determined. Coercive fields and anisotropy are measured by magneto-optical Kerr magnetometry. The sum of the findings enables optimization of Permalloy for spintronic experiments.« less

[Characterization of microstructure of ibuprofen-hydroxypropyl-beta-cyclodextrin and ibuprofen-beta-cyclodextrin by atomic force microscope].

PubMed

Wang, Li-juan; Zhu, Zhao-jing; Che, Ke-ke; Ju, Feng-ge

2008-09-01

The microstructures of ibuprofen-hydroxypropyl-bets-cyclodextrin (IBU-HP-beta-CyD) and ibuprofen-beta-cyclodextrin (IBU-beta-CyD) were observed by atomic force microscope (AFM). The high resolving capability of AFM has the tungsten filament probe with the spring constant of 0.06 N x m(-1). Samples were observed in a small scale scanning area of 10.5 nm x 10.5 nm and 800 x 800 pixels. The original scanning images were gained by tapping mode at room temperature. Their three-dimensional reconstruction of microstructure was performed by G3DR software. The outer diameters of HP-beta-CyD and beta-CyD are 1.53 nm. The benzene diameter of IBU is 0.62 nm, fitting to the inner diameters of HP-beta-CyD and beta-CyD. The benzene and hydrophobic chain of IBU enter into the hole of cyclodextrin at 1:1 ratio. The results were evidenced by IR, X-ray diffraction and the phase solubility.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yadav, Praveen Kumar, E-mail: praveenyadav@rrcat.gov.in; Nayak, Maheswar; Rai, Sanjay Kumar

The authors report the effect of argon ion to molybdenum atom ratio (r) on the microstructure of low energy (70 eV) argon ion assisted electron beam evaporated Mo thin films. Surface roughness, morphology, and crystallinity of Mo films are found to strongly depend on “r.” Increase of “r” from 0 to 100 induces gradual loss in crystallinity, reduction in surface roughness and systematic increase in density of the film. For “r” ∼ 100, average atomic density of the film approaches the bulk value (97%) with lowest surface roughness. Further, increasing “r” up to 170 reduces the atomic density, increases roughness, and increase inmore » crystallinity induced by low energy Ar ion beam. The observed surface roughness and grain size determined by x-ray reflectivity and glancing incidence x-ray diffraction correlate well with atomic force microscopy measurements. This study demonstrates that for r = 100 one gets lowest roughness Mo film with highest density and nearly amorphous microstructure. The growth model is discussed by structural zone model.« less

Atomic-scale diffractive imaging of sub-cycle electron dynamics in condensed matter

PubMed Central

Yakovlev, Vladislav S.; Stockman, Mark I.; Krausz, Ferenc; Baum, Peter

2015-01-01

For interaction of light with condensed-matter systems, we show with simulations that ultrafast electron and X-ray diffraction can provide a time-dependent record of charge-density maps with sub-cycle and atomic-scale resolutions. Using graphene as an example material, we predict that diffraction can reveal localised atomic-scale origins of optical and electronic phenomena. In particular, we point out nontrivial relations between microscopic electric current and density in undoped graphene. PMID:26412407

Atomic-scale diffractive imaging of sub-cycle electron dynamics in condensed matter

DOE PAGES

Yakovlev, Vladislav S.; Stockman, Mark I.; Krausz, Ferenc; ...

2015-09-28

For interaction of light with condensed-matter systems, we show with simulations that ultrafast electron and X-ray diffraction can provide a time-dependent record of charge-density maps with sub-cycle and atomic-scale resolutions. Using graphene as an example material, we predict that diffraction can reveal localised atomic-scale origins of optical and electronic phenomena. Here, we point out nontrivial relations between microscopic electric current and density in undoped graphene.

An ultrahigh pressure homogenization technique for easily exfoliating few-layer phosphorene from bulk black phosphorus

NASA Astrophysics Data System (ADS)

Guan, Qing-Qing; Zhou, Hua-Jing; Ning, Ping; Lian, Pei-Chao; Wang, Bo; He, Liang; Chai, Xin-Sheng

2018-05-01

We have developed an easy and efficient method for exfoliating few-layer sheets of black phosphorus (BP) in N-methyl-2-pyrrolidone, using ultra-high pressure homogenization (UPH). The BP was first exfoliated into sheets that were a few atomic layers thick, using a homogenizer for only 30 min. Next, a double centrifugation procedure was used to separate the material into few-layer nanosheets that were examined by X-ray diffraction, atomic force microscopy (AFM), transmission electron microscopy (TEM), high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM), and energy-dispersive X-ray (EDX) spectroscopy. The results show that the products are specimens of phosphorene that are only a few-layer thick.

Characteristics of InN epilayers grown with H2-assistance

NASA Astrophysics Data System (ADS)

Zhou, Jin; Li, Jinchai; Lu, Shiqiang; Kang, Junyong; Lin, Wei

2017-11-01

A series of InN films were grown on GaN-on-sapphire template with H2 pulse flow by metal organic vapor phase epitaxy. The scanning electron microscopy and atomic force microscopy observations demonstrate that the smooth surface has been achieved. The X-ray diffraction and Raman spectra measurements indicate that InN layers experience stronger accommodated compressive stress, resulting in a larger fraction of (002) oriented InN grains. On the basics of the first-principles calculations, these features can be understand as competition between N-penetrating effect with the assistance of the H atom and the etching effect of H2. Finally, the absorption spectra in conjunction with simulated results reveal that the band gap energy predominantly increase with increasing compressive strain.

Electronic structure of lead pyrophosphate

NASA Astrophysics Data System (ADS)

Suewattana, Malliga; Singh, David

2007-03-01

Lead Pyrophosphate Pb2P2O7 is of interest for potential radiation detection applications and use in long term waste storage. It forms in triclinic P1 crystals and can also be grown as glasses. We performed electronic structure calculations using the crystal structure which determined by Mullica et. al (J. Solid State Chem (1986)) using x-ray diffraction and found large forces on atoms suggesting that the refined atomic positions were not fully correct. Here we report first principles structure relaxation and a revised crystal structure for this compound. We analyze the resulting structure using pair distribution functions and discuss the implications for the electronic properties. This work was supported by DOE NA22 and the Office of Naval Research.

Diffuse X-ray scattering from benzil, C(14)H(10)O(2): analysis via automatic refinement of a Monte Carlo model.

PubMed

Welberry, T R; Goossens, D J; Edwards, A J; David, W I

2001-01-01

A recently developed method for fitting a Monte Carlo computer-simulation model to observed single-crystal diffuse X-ray scattering has been used to study the diffuse scattering in benzil, diphenylethanedione, C(6)H(5)-CO-CO-C(6)H(5). A model involving 13 parameters consisting of 11 intermolecular force constants, a single intramolecular torsional force constant and a local Debye-Waller factor was refined to give an agreement factor, R = [summation operator omega(Delta I)(2)/summation operator omega I(obs)(2)](1/2), of 14.5% for 101,324 data points. The model was purely thermal in nature. The analysis has shown that the diffuse lines, which feature so prominently in the observed diffraction patterns, are due to strong longitudinal displacement correlations. These are transmitted from molecule to molecule via a network of contacts involving hydrogen bonding of an O atom on one molecule and the para H atom of the phenyl ring of a neighbouring molecule. The analysis also allowed the determination of a torsional force constant for rotations about the single bonds in the molecule. This is the first diffuse scattering study in which measurement of such internal molecular torsion forces has been attempted.

Investigations into the impact of various substrates and ZnO ultra thin seed layers prepared by atomic layer deposition on growth of ZnO nanowire array

PubMed Central

2012-01-01

The impact of various substrates and zinc oxide (ZnO) ultra thin seed layers prepared by atomic layer deposition on the geometric morphology of subsequent ZnO nanowire arrays (NWs) fabricated by the hydrothermal method was investigated. The investigated substrates included B-doped ZnO films, indium tin oxide films, single crystal silicon (111), and glass sheets. Scanning electron microscopy and X-ray diffraction measurements revealed that the geometry and aligment of the NWs were controlled by surface topography of the substrates and thickness of the ZnO seed layers, respectively. According to atomic force microscopy data, we suggest that the substrate, fluctuate amplitude and fluctuate frequency of roughness on ZnO seed layers have a great impact on the alignment of the resulting NWs, whereas the influence of the seed layers' texture was negligible. PMID:22759838

Film transfer enabled by nanosheet seed layers on arbitrary sacrificial substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dral, A. P.; Nijland, M.; Koster, G.

An approach for film transfer is demonstrated that makes use of seed layers of nanosheets on arbitrary sacrificial substrates. Epitaxial SrTiO{sub 3}, SrRuO{sub 3}, and BiFeO{sub 3} films were grown on Ca{sub 2}Nb{sub 3}O{sub 10} nanosheet seed layers on phlogopite mica substrates. Cleavage of the mica substrates enabled film transfer to flexible polyethylene terephthalate substrates. Electron backscatter diffraction, X-ray diffraction, and atomic force microscopy confirmed that crystal orientation and film morphology remained intact during transfer. The generic nature of this approach is illustrated by growing films on zinc oxide substrates with a nanosheet seed layer. Film transfer to a flexiblemore » substrate was accomplished via acid etching.« less

Surface based detection schemes for molecular interferometry experiments - implications and possible applications

NASA Astrophysics Data System (ADS)

Juffmann, Thomas; Milic, Adriana; Muellneritsch, Michael; Arndt, Markus

2011-03-01

Surface based detection schemes for molecular interferometry experiments might be crucial in the search for the quantum properties of larger and larger objects since they provide single particle sensitivity. Here we report on molecular interferograms of different biomolecules imaged using fluorescence microscopy. Being able to watch the build-up of an interferogram live and in situ reveals the matter-wave behavior of these complex molecules in an unprecedented way. We examine several problems encountered due to van-der-Waals forces between the molecules and the diffraction grating and discuss possible ways to circumvent these. Especially the advent of ultra-thin (1-100 atomic layers) diffraction masks might path the way towards molecular holography. We also discuss other possible applications such as coherent molecular microscopy.

Tailoring the structural and magnetic properties of masked CoPt thin films using ion implantation

NASA Astrophysics Data System (ADS)

Kumar, Durgesh; Gupta, Surbhi; Jin, Tianli; Nongjai, R.; Asokan, K.; Piramanayagam, S. N.

2018-05-01

The effects of ion implantations through a mask on the structural and magnetic properties of Co80Pt20 films were investigated. The mask was patterned using the self-assembly of diblock copolymers. For implantation, high (40 keV for 14N+ and 100 keV for 40Ar+) and low (7.5 keV for 14N+ and 4.5 keV for 40Ar+) energy 14N+ and 40Ar+ ions were used to modify the structural and magnetic properties of these films. X-ray diffraction and TRIM simulations were performed for understanding the structural changes due to ion implantations. These results revealed the intermixing of Co atoms in lower layers and lattice expansion in Co80Pt20 magnetic and Ru layers. A lateral straggling of Co caused an increase in the exchange coupling in the masked region. Depletion of Co atoms in Co80Pt20 layer caused a decrease in the anisotropy constant, which were further confirmed by the alternating gradient force magnetometer and magnetic force microscopy results. The magnetic force microscopy images showed an increase in domain width and domain wall width confirming the above-mentioned effects.

Squeezing on Momentum States for Atom Interferometry.

PubMed

Salvi, Leonardo; Poli, Nicola; Vuletić, Vladan; Tino, Guglielmo M

2018-01-19

We propose and analyze a method that allows for the production of squeezed states of the atomic center-of-mass motion that can be injected into an atom interferometer. Our scheme employs dispersive probing in a ring resonator on a narrow transition in order to provide a collective measurement of the relative population of two momentum states. We show that this method is applicable to a Bragg diffraction-based strontium atom interferometer with large diffraction orders. This technique can be extended also to small diffraction orders and large atom numbers N by inducing atomic transparency at the frequency of the probe field, reaching an interferometer phase resolution scaling Δϕ∼N^{-3/4}. We show that for realistic parameters it is possible to obtain a 20 dB gain in interferometer phase estimation compared to the standard quantum limit. Our method is applicable to other atomic species where a narrow transition is available or can be synthesized.

EDITORIAL: Nanotechnology in motion Nanotechnology in motion

NASA Astrophysics Data System (ADS)

Demming, Anna

2012-02-01

Microscopes provide tools of inimitable value for probing the building blocks of the world around us. The identity of the inventor of the first microscope remains under debate, but a name unequivocally linked with early developments in microscopy is Robert Hooke. His Micrographia published in 1665, was the first ever bestseller in science and brought topics in microscopy to the broader public eye with pages of detailed micrographs, most famously the fly's eye and plant cells. Since the first microscopes in the late 16th century, ingenious alternatives to the original optical microscopes have been developed to create images of the world at ever smaller dimensions. Innovations include scanning probe techniques such as the atomic force microscope [1]. As Toshio Ando describes in a review in this issue [2], these devices have also entered a new era in the past decade with the development of high-speed atomic force microscopy. Now, we can not only see the nanoscale components that make up the world around us, but we can watch them at work. One of the first innovations in optical microscopy was the use of dyes. This principle first came into practice with the use of ultraviolet light to reveal previously indistinguishable features. As explained by a researcher in the early 1930s, 'It is obvious that if the dyes used for selective staining in ordinary microscopical work are supplemented by substances which cause a particular detail of the structure to fluoresce with a specific colour in ultraviolet light, then many strings will be added to the bow of the practical microscopist' [3]. More recently, emphasis on the role of plasmons—collective oscillations of electrons in nanoscale metal structures—has received considerable research attention. Plasmons enhance the local electromagnetic field and can lead to increased fluorescence rates from nearby fluorophores depending on the efficiency of the counteracting process, non-radiative transfer [4]. The 1930s also saw the development of the electron microscope, which aimed to exceed the resolving power of diffraction-limited optical microscopes. Since the diffraction limit is proportional to the incident wavelength, the shorter wavelength electron beam allows smaller features to be resolved than optical light. Ernst Ruska shared the Nobel Prize for Physics in 1986 for his work in developing the transmission electron microscope [5]. The technique continues to provide an invaluable tool in nanotechnology studies, as demonstrated recently by a collaboration of researchers in the US, Singapore and Korea used electron and atomic force microscopy in their investigation of the deposition of gold nanoparticles on graphene and the enhanced conductivity of the doped film [6]. The other half of the 1986 Nobel Prize was awarded jointly to Gerd Binnig and Heinrich Rohrer 'for their design of the scanning tunnelling microscope'. The scanning tunnelling microscope offered the first glimpses of atomic scale features, galvanizing research in nanoscale science and technology into a burst of fruitful activity that persists to this day. Instead of using the diffraction and scattering of beams to 'see' nanoscale structures, the atomic force microscope developed by Binnig, Quate and Gerber in the 1980s [1] determines the surface topology 'by touch'. The device uses nanoscale changes in the forces exerted on a tip as it scans the sample surface to generate an image. As might be expected, innovations on the original atomic force microscope have now been developed achieving ever greater sensitivities for imaging soft matter without destroying it. Recent work by collaborators at the University of Bristol and the University of Glasgow used a cigar-shaped nanoparticle held in optical tweezers as the scanning tip. The technique is not diffraction limited, imparts less force on samples than contact scanning probe microscopy techniques, and allows highly curved and strongly scattering samples to be imaged [7]. In this issue, Toshio Ando from the University of Kanazawa provides an overview of developments that have allowed atomic force microscopy to move from rates of the order of one frame a minute to over a thousand frames per second in constant height mode, as reported by Mervyn Miles and colleagues at Bristol University and University College London [8]. Among the pioneers in the field, Ando's group demonstrated the ability to record the Brownian motion of myosin V molecules on mica with image capture rates of 100 x 100 pixels in 80 ms over a decade ago [9]. The developments unleash the potential of atomic force microscopy to observe the dynamics of biological and materials systems. If seeing is believing, the ability to present real motion pictures of the nanoworld cannot fail to capture the public imagination and stimulate burgeoning new avenues of scientific endeavour. Nearly 350 years on from the publication Micrographia, images in microscopy have moved from the page to the movies. References [1] Binnig G, Quate C F, and Gerber Ch 1986 Phys. Rev. Lett. 56 930-3 [2] Ando T 2012 Nanotechnology 23 062001 [3] J G 1934 Nature 134 635-6 [4] Bharadwaj P, Anger P and Novotny L 2007 Nanotechnology 18 044017 [5] The Nobel Prize in Physics 1986 Nobelprize.org [6] Kim K K, Reina A, Shi Y, Park H, Li L-J, Lee Y H and Kong J 2010 Nanotechnology 21 285205 [7] Phillips D B, Grieve J A, Olof S N, Kocher S J, Bowman R, Padgett M J, Miles M J and Carberry D M 2011 Nanotechnology 22 285503 [8] Picco L M, Bozec L, Ulcinas A, Engledew D J, Antognozzi M, Horton M A and Miles M J 2007 Nanotechnology 18 044030 [9] Ando T, Kodera N, Takai E, Maruyama D, Saito K and Toda A 2001 Proc. Natl. Acad. Sci. 98 12468

Atomic Ferris wheel beams

NASA Astrophysics Data System (ADS)

Lembessis, Vasileios E.

2017-07-01

We study the generation of atom vortex beams in the case where a Bose-Einstein condensate, released from a trap and moving in free space, is diffracted from a properly tailored light mask with a spiral transverse profile. We show how such a diffraction scheme could lead to the production of an atomic Ferris wheel beam.

Diffraction peak profiles of surface relaxed spherical nanocrystals

NASA Astrophysics Data System (ADS)

Perez-Demydenko, C.; Scardi, P.

2017-09-01

A model is proposed for surface relaxation of spherical nanocrystals. Besides reproducing the primary effect of changing the average unit cell parameter, the model accounts for the inhomogeneous atomic displacement caused by surface relaxation and its effect on the diffraction line profiles. Based on three parameters with clear physical meanings - extension of the sub-coordination effect, maximum radial displacement due to sub-coordination, and effective hydrostatic pressure - the model also considers elastic anisotropy and provides parametric expressions of the diffraction line profiles directly applicable in data analysis. The model was tested on spherical nanocrystals of several fcc metals, matching atomic positions with those provided by Molecular Dynamics (MD) simulations based on embedded atom potentials. Agreement was also verified between powder diffraction patterns generated by the Debye scattering equation, using atomic positions from MD and the proposed model.

Magnetic and topographical modifications of amorphous Co-Fe thin films induced by high energy Ag7+ ion irradiation

NASA Astrophysics Data System (ADS)

Pookat, G.; Hysen, T.; Al-Harthi, S. H.; Al-Omari, I. A.; Lisha, R.; Avasthi, D. K.; Anantharaman, M. R.

2013-09-01

We have investigated the effects of swift heavy ion irradiation on thermally evaporated 44 nm thick, amorphous Co77Fe23 thin films on silicon substrates using 100 MeV Ag7+ ions fluences of 1 × 1011 ions/cm2, 1 × 1012 ions/cm2, 1 × 1013 ions/cm2, and 3 × 1013 ions/cm2. The structural modifications upon swift heavy irradiation were investigated using glancing angle X-ray diffraction. The surface morphological evolution of thin film with irradiation was studied using Atomic Force Microscopy. Power spectral density analysis was used to correlate the roughness variation with structural modifications investigated using X-ray diffraction. Magnetic measurements were carried out using vibrating sample magnetometry and the observed variation in coercivity of the irradiated films is explained on the basis of stress relaxation. Magnetic force microscopy images are subjected to analysis using the scanning probe image processor software. These results are in agreement with the results obtained using vibrating sample magnetometry. The magnetic and structural properties are correlated.

Determination of atomic site susceptibility tensors from neutron diffraction data on polycrystalline samples.

PubMed

Gukasov, A; Brown, P J

2010-12-22

Polarized neutron diffraction can provide information about the atomic site susceptibility tensor χ(ij) characterizing the magnetic response of individual atoms to an external magnetic field (Gukasov and Brown 2002 J. Phys.: Condens. Mater. 14 8831). The six independent atomic susceptibility parameters (ASPs) can be determined from polarized neutron flipping ratio measurements on single crystals and visualized as magnetic ellipsoids which are analogous to the thermal ellipsoids obtained from atomic displacement parameters (ADPs). We demonstrate now that the information about local magnetic susceptibility at different magnetic sites in a crystal can also be obtained from polarized and unpolarized neutron diffraction measurements on magnetized powder samples. The validity of the method is illustrated by the results of such measurements on a polycrystalline sample of Tb(2)Sn(2)O(7).

Energy-resolved coherent diffraction from laser-driven electronic motion in atoms

NASA Astrophysics Data System (ADS)

Shao, Hua-Chieh; Starace, Anthony F.

2017-10-01

We investigate theoretically the use of energy-resolved ultrafast electron diffraction to image laser-driven electronic motion in atoms. A chirped laser pulse is used to transfer the valence electron of the lithium atom from the ground state to the first excited state. During this process, the electronic motion is imaged by 100-fs and 1-fs electron pulses in energy-resolved diffraction measurements. Simulations show that the angle-resolved spectra reveal the time evolution of the energy content and symmetry of the electronic state. The time-dependent diffraction patterns are further interpreted in terms of the momentum transfer. For the case of incident 1-fs electron pulses, the rapid 2 s -2 p quantum beat motion of the target electron is imaged as a time-dependent asymmetric oscillation of the diffraction pattern.

Study of the injection molding of a polarizing beam splitter.

PubMed

Jose de Carvalho, Edson; Braga, Edmundo da Silva; Cescato, Lucila H

2006-01-01

We describe the replication of a relief grating that behaves like a polarizing beam splitter by injection molding. Measurements of the grating master, nickel shim, and replica, performed by atomic force microscopy, allow establishing a limit for the injection molding technique (currently used in CD fabrication) to aspect ratios of approximately 0.15. Although this limit strongly reduces the diffraction efficiency of the elements as well as their polarizing properties, extinction ratios of approximately 10:1 were measured for the replicas in a large range of wavelengths.

Ferroelectric size effects in multiferroic BiFeO3 thin films

NASA Astrophysics Data System (ADS)

Chu, Y. H.; Zhao, T.; Cruz, M. P.; Zhan, Q.; Yang, P. L.; Martin, L. W.; Huijben, M.; Yang, C. H.; Zavaliche, F.; Zheng, H.; Ramesh, R.

2007-06-01

Ferroelectric size effects in multiferroic BiFeO3 have been studied using a host of complementary measurements. The structure of such epitaxial films has been investigated using atomic force microscopy, transmission electron microscopy, and x-ray diffraction. The crystal structure of the films has been identified as a monoclinic phase, which suggests that the polarization direction is close to ⟨111⟩. Such behavior has also been confirmed by piezoforce microscopy measurements. That also reveals that the ferroelectricity is down to at least 2nm.

Surface topography and ordering-variant segregation in GaInP[sub 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Friedman, D.J.; Zhu, J.G.; Kibbler, A.E.

1993-09-27

Using transmission electron diffraction dark-field imaging, atomic force microscopy (AFM), and Nomarski microscopy, we demonstrate a direct connection between surface topography and cation site ordering in GaInP[sub 2]. We study epilayers grown by organometallic vapor-phase epitaxy on GaAs substrates oriented 2[degree] off (100) towards (110). Nomarski microscopy shows that, as growth proceeds, the surface of ordered material forms faceted structures aligned roughly along [011]. A comparison with the dark-field demonstrates that the [1[bar 1]1] and [11[bar 1

Synthesis of nanodimensional orthorhombic SnO2 thin films

NASA Astrophysics Data System (ADS)

Kondkar, V.; Rukade, D.; Kanjilal, D.; Bhattacharyya, V.

2018-04-01

Amorphous thin films of SnO2 are irradiated by swift heavy ions at two different fluences. Unirradiated as well as irradiated films are characterized by glancing angle X-ray diffraction (GAXRD), UV-Vis spectroscopy and atomic force microscopy (AFM). GAXRD study reveals formation of orthorhombic nanophases of SnO2. Nanophase formation is also confirmed by the quantum size effect manifested by blue shift in terms of increase in band gap energy. The size and shape of the irradiation induced surface structures depend on ion fluence.

One-pot nucleation, growth, morphogenesis, and passivation of 1.4 nm Au nanoparticles on self-assembled rosette nanotubes.

PubMed

Chhabra, Rahul; Moralez, Jesus G; Raez, Jose; Yamazaki, Takeshi; Cho, Jae-Young; Myles, Andrew J; Kovalenko, Andriy; Fenniri, Hicham

2010-01-13

A one-pot strategy for the nucleation, growth, morphogenesis, and passivation of 1.4 nm Au nanoparticles (NPs) on self-assembled rosette nanotubes (RNTs) is described. Tapping-mode atomic force microscopy, transmission electron microscopy, energy-dispersive X-ray analysis, and selected-area electron diffraction were used to establish the structure and organization of this hybrid material. Notably, we found that the Au NPs formed were nearly monodisperse clusters of Au(55) (1.4-1.5 nm) nestled in pockets on the RNT surface.

Polythiophene nanocomposites as high performance electrode material for supercapacitor application

NASA Astrophysics Data System (ADS)

Vijeth, H.; Niranjana, M.; Yesappa, L.; Ashokkumar, S. P.; Devendrappa, H.

2018-04-01

A polythiophene-aluminium oxide nanocomposite is prepared by in situ chemical polymerisation in presence of anionic surfactant camphor sulfonic acid (CSA). The characterisation of nano composite was done by X-ray Diffraction (XRD), surface morphology was studied using Atomic Force Microscopy (AFM). The electrochemical performance is evaluated using cyclic voltammetry in 1M H2SO4. As an electroactive material, it exhibits high specific capacitance of 654.5 and 757 F/g for PTH and PTHA nanocomposites at scan rate of 30mV s-1 respectively.

Structural, optical and AFM characterization of PVA:La3+ polymer films

NASA Astrophysics Data System (ADS)

Ali, F. M.; Maiz, F.

2018-02-01

In this paper the structural and optical properties of pure Polyvinyl alcohol (PVA) and La3+-doped PVA films in the concentration range of 4%, 12% and 20% weight percent of Lanthanum were prepared by the conventional casting technique. X-ray diffraction pattern and atomic force microscopy studies of the investigated samples reveal their semi-crystalline nature. It is found that, absorption coefficient and cluster size of lanthanum:PVA composite increase with increasing salt concentration. However, the optical energy gap shows a slight decreasing trend.

Effect of angle of deposition on the Fractal properties of ZnO thin film surface

NASA Astrophysics Data System (ADS)

Yadav, R. P.; Agarwal, D. C.; Kumar, Manvendra; Rajput, Parasmani; Tomar, D. S.; Pandey, S. N.; Priya, P. K.; Mittal, A. K.

2017-09-01

Zinc oxide (ZnO) thin films were prepared by atom beam sputtering at various deposition angles in the range of 20-75°. The deposited thin films were examined by glancing angle X-ray diffraction and atomic force microscopy (AFM). Scaling law analysis was performed on AFM images to show that the thin film surfaces are self-affine. Fractal dimension of each of the 256 vertical sections along the fast scan direction of a discretized surface, obtained from the AFM height data, was estimated using the Higuchi's algorithm. Hurst exponent was computed from the fractal dimension. The grain sizes, as determined by applying self-correlation function on AFM micrographs, varied with the deposition angle in the same manner as the Hurst exponent.

Structure and magnetic properties of mono- and bi-layer graphene films on ultraprecision figured 4H-SiC(0001) surfaces.

PubMed

Hattori, Azusa N; Okamoto, Takeshi; Sadakuni, Shun; Murata, Junji; Oi, Hideo; Arima, Kenta; Sano, Yasuhisa; Hattori, Ken; Daimon, Hiroshi; Endo, Katsuyoshi; Yamauchi, Kazuto

2011-04-01

Monolayer and bilayer graphene films with a few hundred nm domain size were grown on ultraprecision figured 4H-SiC(0001) on-axis and 8 degrees -off surfaces by annealing in ultra-high vacuum. Using X-ray photoelectron spectroscopy (XPS), atomic force microscopy, reflection high-energy electron diffraction, low-energy electron diffraction (LEED), Raman spectroscopy, and scanning tunneling microscopy, we investigated the structure, number of graphene layers, and chemical bonding of the graphene surfaces. Moreover, the magnetic property of the monolayer graphene was studied using in-situ surface magneto-optic Kerr effect at 40 K. LEED spots intensity distribution and XPS spectra for monolayer and bilayer graphene films could become an obvious and accurate fingerprint for the determination of graphene film thickness on SiC surface.

Epitaxial titanium diboride films grown by pulsed-laser deposition

NASA Astrophysics Data System (ADS)

Zhai, H. Y.; Christen, H. M.; Cantoni, C.; Goyal, A.; Lowndes, D. H.

2002-03-01

Epitaxial, smooth, and low-resistivity titanium diboride (TiB2) films have been grown on SiC substrates using pulsed-laser deposition. Combined studies from ex situ x-ray diffraction and in situ reflection high-energy electron diffraction indicate the crystallographic alignment between TiB2 and SiC both parallel and normal to the substrate. Atomic force microscopy and scanning electron microscopy studies show that these epitaxial films have a smooth surface, and the resistivity of these films is comparable to that of single-crystal TiB2. Growth of these films is motivated by this material's structural and chemical similarity and lattice match to the newly discovered superconductor MgB2, both to gain further insight into the physical mechanisms of diborides in general and, more specifically, as a component of MgB2-based thin-film heterostructures.

Studying Pulsed Laser Deposition conditions for Ni/C-based multi-layers

NASA Astrophysics Data System (ADS)

Bollmann, Tjeerd R. J.

2018-04-01

Nickel carbon based multi-layers are a viable route towards future hard X-ray and soft γ-ray focusing telescopes. Here, we study the Pulsed Laser Deposition growth conditions of such bilayers by Reflective High Energy Electron Diffraction, X-ray Reflectivity and Diffraction, Atomic Force Microscopy, X-ray Photoelectron Spectroscopy and cross-sectional Transmission Electron Microscopy analysis, with emphasis on optimization of process pressure and substrate temperature during growth. The thin multi-layers are grown on a treated SiO substrate resulting in Ni and C layers with surface roughnesses (RMS) of ≤0.2 nm. Small droplets resulting during melting of the targets surface increase the roughness, however, and cannot be avoided. The sequential process at temperatures beyond 300 °C results into intermixing between the two layers, being destructive for the reflectivity of the multi-layer.

Measurement system for diffraction efficiency of convex gratings

NASA Astrophysics Data System (ADS)

Liu, Peng; Chen, Xin-hua; Zhou, Jian-kang; Zhao, Zhi-cheng; Liu, Quan; Luo, Chao; Wang, Xiao-feng; Tang, Min-xue; Shen, Wei-min

2017-08-01

A measurement system for diffraction efficiency of convex gratings is designed. The measurement system mainly includes four components as a light source, a front system, a dispersing system that contains a convex grating, and a detector. Based on the definition and measuring principle of diffraction efficiency, the optical scheme of the measurement system is analyzed and the design result is given. Then, in order to validate the feasibility of the designed system, the measurement system is set up and the diffraction efficiency of a convex grating with the aperture of 35 mm, the curvature-radius of 72mm, the blazed angle of 6.4°, the grating period of 2.5μm and the working waveband of 400nm-900nm is tested. Based on GUM (Guide to the Expression of Uncertainty in Measurement), the uncertainties in the measuring results are evaluated. The measured diffraction efficiency data are compared to the theoretical ones, which are calculated based on the grating groove parameters got by an atomic force microscope and Rigorous Couple Wave Analysis, and the reliability of the measurement system is illustrated. Finally, the measurement performance of the system is analyzed and tested. The results show that, the testing accuracy, the testing stability and the testing repeatability are 2.5%, 0.085% and 3.5% , respectively.

Atom-chip-based interferometry with Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Gebbe, Martina; Abend, Sven; Gersemann, Matthias; Ahlers, Holger; Muentinga, Hauke; Herrmann, Sven; Laemmerzahl, Claus; Ertmer, Wolfgang; Rasel, Ernst M.; Quantus Collaboration

2017-04-01

Due to their small spatial and momentum width ultracold Bose-Einstein condensates (BEC) or even delta-kick collimated (DKC) atomic ensembles are very well suited for high precision atom interferometry and measure, for example, inertial forces with high accuracy. We generate such an ensemble in a miniaturized atom-chip setup, where BEC generation and DKC can be performed in a fast and reliable way. Using the chip as a retroreflector we have realized the first atom-chip-based gravimeter. All atom-optical operations including detection take place inside a volume of a one centimeter cube. In order to investigate new geometries we studied symmetric double Bragg diffraction as well as the coherent acceleration of atoms with Bloch oscillations. By combining both techniques we developed a novel relaunch mechanism, which we use to span a fountain geometry within our gravimeter. The relaunch increases the free fall time and, thus, enhances the device's sensitivity. Additionally, we employ these techniques to implement symmetric scalable large momentum beam splitters. This work is supported by the CRC 1128 geo-Q and the DLR with funds provided by the Federal Ministry of Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under Grant No. DLR 50WM1552-1557 (QUANTUS-IV-Fallturm).

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

DOE PAGES

Zhang, Yan; Inouye, Hideyo; Crowley, Michael; ...

2016-10-14

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. This algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

FAST TRACK COMMUNICATION Determination of atomic site susceptibility tensors from neutron diffraction data on polycrystalline samples

NASA Astrophysics Data System (ADS)

Gukasov, A.; Brown, P. J.

2010-12-01

Polarized neutron diffraction can provide information about the atomic site susceptibility tensor χij characterizing the magnetic response of individual atoms to an external magnetic field (Gukasov and Brown 2002 J. Phys.: Condens. Mater. 14 8831). The six independent atomic susceptibility parameters (ASPs) can be determined from polarized neutron flipping ratio measurements on single crystals and visualized as magnetic ellipsoids which are analogous to the thermal ellipsoids obtained from atomic displacement parameters (ADPs). We demonstrate now that the information about local magnetic susceptibility at different magnetic sites in a crystal can also be obtained from polarized and unpolarized neutron diffraction measurements on magnetized powder samples. The validity of the method is illustrated by the results of such measurements on a polycrystalline sample of Tb2Sn2O7.

Synthesis, Characterization, Detonation Performance, and DFT Calculation of HMX/PNO Cocrystal Explosive

NASA Astrophysics Data System (ADS)

Lin, He; Chen, Jian-Fu; Zhu, Shun-Guan; Li, Hong-Zhen; Huang, Yong

2017-01-01

A novel 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)/pyridine-N-oxide (PNO) cocrystal at 1:1 molar ratio was synthesized by a solvent evaporation method, and its crystal structure was determined using X-ray diffraction (XRD). It crystallizes in the orthorhombic system with the Pbcn space group and cell parameters a = 12.712(3)Å, b = 9.315(3)Å, c = 12.909(3)Å. In addition, detonation performance of this cocrystal was estimated. The predicted detonation velocity and detonation pressure of this cocrystal are 7.47 km/s and 23.20 GPa, respectively, suggesting that it is less powerful than β-HMX. Finally, density functional theory, involving binding energy, atoms in molecule (AIM) theory, natural bond orbital (NBO) analysis, band structure, and density of states, was adopted to characterize the driving forces for the formation of this cocrystal. The results show that driving forces are dominated by the interactions between O atoms of PNO and methylene groups of HMX. It is expected that this research provides some bases for further HMX cocrystal design and preparation.

DIFFRACTION FROM MODEL CRYSTALS

USDA-ARS?s Scientific Manuscript database

Although calculating X-ray diffraction patterns from atomic coordinates of a crystal structure is a widely available capability, calculation from non-periodic arrays of atoms has not been widely applied to cellulose. Non-periodic arrays result from modeling studies that, even though started with at...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolyniuk, Juli-Anna; Zaikina, Julia V.; Kaseman, Derrick C.

A new clathrate type has been discovered in the Ba/Cu/Zn/P system. The crystal structure of the Ba 8M 24P 28+δ (M=Cu/Zn) clathrate is composed of the pentagonal dodecahedra common to clathrates along with a unique 22-vertex polyhedron with two hexagonal faces capped by additional partially occupied phosphorus sites. This is the first example of a clathrate compound where the framework atoms are not in tetrahedral or trigonal-pyramidal coordination. In Ba 8M 24P 28+δ a majority of the framework atoms are five- and six-coordinated, a feature more common to electron-rich intermetallics. The crystal structure of this new clathrate was determined bymore » a combination of X-ray and neutron diffraction and was confirmed with solid-state 31P NMR spectroscopy. Based on chemical bonding analysis, the driving force for the formation of this new clathrate is the excess of electrons generated by a high concentration of Zn atoms in the framework. The rattling of guest atoms in the large cages results in a very low thermal conductivity, a unique feature of the clathrate family of compounds.« less

Vertebrate Membrane Proteins: Structure, Function, and Insights from Biophysical Approaches

PubMed Central

MÜLLER, DANIEL J.; WU, NAN; PALCZEWSKI, KRZYSZTOF

2008-01-01

Membrane proteins are key targets for pharmacological intervention because they are vital for cellular function. Here, we analyze recent progress made in the understanding of the structure and function of membrane proteins with a focus on rhodopsin and development of atomic force microscopy techniques to study biological membranes. Membrane proteins are compartmentalized to carry out extra- and intracellular processes. Biological membranes are densely populated with membrane proteins that occupy approximately 50% of their volume. In most cases membranes contain lipid rafts, protein patches, or paracrystalline formations that lack the higher-order symmetry that would allow them to be characterized by diffraction methods. Despite many technical difficulties, several crystal structures of membrane proteins that illustrate their internal structural organization have been determined. Moreover, high-resolution atomic force microscopy, near-field scanning optical microscopy, and other lower resolution techniques have been used to investigate these structures. Single-molecule force spectroscopy tracks interactions that stabilize membrane proteins and those that switch their functional state; this spectroscopy can be applied to locate a ligand-binding site. Recent development of this technique also reveals the energy landscape of a membrane protein, defining its folding, reaction pathways, and kinetics. Future development and application of novel approaches during the coming years should provide even greater insights to the understanding of biological membrane organization and function. PMID:18321962

Determining the sputter yields of molybdenum in low-index crystal planes via electron backscattered diffraction, focused ion beam and atomic force microscope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, H.S., E-mail: 160184@mail.csc.com.tw; Chiu, C.H.; Hong, I.T.

2013-09-15

Previous literature has used several monocrystalline sputtering targets with various crystalline planes, respectively, to investigate the variations of the sputter yield of materials in different crystalline orientations. This study presents a method to measure the sputtered yields of Mo for the three low-index planes (100), (110), and (111), through using an easily made polycrystalline target. The procedure was firstly to use electron backscattered diffraction to identify the grain positions of the three crystalline planes, and then use a focused ion beam to perform the micro-milling of each identified grain, and finally the sputter yields were calculated from the removed volumes,more » which were measured by atomic force microscope. Experimental results showed that the sputter yield of the primary orientations for Mo varied as Y{sub (110)} > Y{sub (100)} > Y{sub (111)}, coincidental with the ranking of their planar atomic packing densities. The concept of transparency of ion in the crystalline substance was applied to elucidate these results. In addition, the result of (110) orientation exhibiting higher sputter yield is helpful for us to develop a Mo target with a higher deposition rate for use in industry. By changing the deformation process from straight rolling to cross rolling, the (110) texture intensity of the Mo target was significantly improved, and thus enhanced the deposition rate. - Highlights: • We used EBSD, FIB and AFM to measure the sputter yields of Mo in low-index planes. • The sputter yield of the primary orientations for Mo varied as Y{sub (110)} > Y{sub (100)} > Y{sub (111)}. • The transparency of ion was used to elucidate the differences in the sputter yield. • We improved the sputter rate of polycrystalline Mo target by adjusting its texture.« less

Atomic structure and hierarchical assembly of a cross-β amyloid fibril

PubMed Central

Fitzpatrick, Anthony W. P.; Debelouchina, Galia T.; Bayro, Marvin J.; Clare, Daniel K.; Caporini, Marc A.; Bajaj, Vikram S.; Jaroniec, Christopher P.; Wang, Luchun; Ladizhansky, Vladimir; Müller, Shirley A.; MacPhee, Cait E.; Waudby, Christopher A.; Mott, Helen R.; De Simone, Alfonso; Knowles, Tuomas P. J.; Saibil, Helen R.; Vendruscolo, Michele; Orlova, Elena V.; Griffin, Robert G.; Dobson, Christopher M.

2013-01-01

The cross-β amyloid form of peptides and proteins represents an archetypal and widely accessible structure consisting of ordered arrays of β-sheet filaments. These complex aggregates have remarkable chemical and physical properties, and the conversion of normally soluble functional forms of proteins into amyloid structures is linked to many debilitating human diseases, including several common forms of age-related dementia. Despite their importance, however, cross-β amyloid fibrils have proved to be recalcitrant to detailed structural analysis. By combining structural constraints from a series of experimental techniques spanning five orders of magnitude in length scale—including magic angle spinning nuclear magnetic resonance spectroscopy, X-ray fiber diffraction, cryoelectron microscopy, scanning transmission electron microscopy, and atomic force microscopy—we report the atomic-resolution (0.5 Å) structures of three amyloid polymorphs formed by an 11-residue peptide. These structures reveal the details of the packing interactions by which the constituent β-strands are assembled hierarchically into protofilaments, filaments, and mature fibrils. PMID:23513222

Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography.

PubMed

Gardberg, Anna S; Del Castillo, Alexis Rae; Weiss, Kevin L; Meilleur, Flora; Blakeley, Matthew P; Myles, Dean A A

2010-05-01

The locations of H atoms in biological structures can be difficult to determine using X-ray diffraction methods. Neutron diffraction offers a relatively greater scattering magnitude from H and D atoms. Here, 1.65 A resolution neutron diffraction studies of fully perdeuterated and selectively CH(3)-protonated perdeuterated crystals of Pyrococcus furiosus rubredoxin (D-rubredoxin and HD-rubredoxin, respectively) at room temperature (RT) are described, as well as 1.1 A resolution X-ray diffraction studies of the same protein at both RT and 100 K. The two techniques are quantitatively compared in terms of their power to directly provide atomic positions for D atoms and analyze the role played by atomic thermal motion by computing the sigma level at the D-atom coordinate in simulated-annealing composite D-OMIT maps. It is shown that 1.65 A resolution RT neutron data for perdeuterated rubredoxin are approximately 8 times more likely overall to provide high-confidence positions for D atoms than 1.1 A resolution X-ray data at 100 K or RT. At or above the 1.0sigma level, the joint X-ray/neutron (XN) structures define 342/378 (90%) and 291/365 (80%) of the D-atom positions for D-rubredoxin and HD-rubredoxin, respectively. The X-ray-only 1.1 A resolution 100 K structures determine only 19/388 (5%) and 8/388 (2%) of the D-atom positions above the 1.0sigma level for D-rubredoxin and HD-rubredoxin, respectively. Furthermore, the improved model obtained from joint XN refinement yielded improved electron-density maps, permitting the location of more D atoms than electron-density maps from models refined against X-ray data only.

Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

PubMed Central

2013-01-01

Background Hydrogen atoms represent about half of the total number of atoms in proteins and are often involved in substrate recognition and catalysis. Unfortunately, X-ray protein crystallography at usual resolution fails to access directly their positioning, mainly because light atoms display weak contributions to diffraction. However, sub-Ångstrom diffraction data, careful modeling and a proper refinement strategy can allow the positioning of a significant part of hydrogen atoms. Results A comprehensive study on the X-ray structure of the diisopropyl-fluorophosphatase (DFPase) was performed, and the hydrogen atoms were modeled, including those of solvent molecules. This model was compared to the available neutron structure of DFPase, and differences in the protein and the active site solvation were noticed. Conclusions A further examination of the DFPase X-ray structure provides substantial evidence about the presence of an activated water molecule that may constitute an interesting piece of information as regard to the enzymatic hydrolysis mechanism. PMID:23915572

Double diffraction in an atomic gravimeter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malossi, N.; Bodart, Q.; Merlet, S.

2010-01-15

We demonstrate the realization of a scheme for cold-atom gravimetry based on the recently demonstrated use of double-diffraction beam splitters [T. Leveque, A. Gauguet, F. Michaud, F. Pereira Dos Santos, and A. Landragin, Phys. Rev. Lett. 103, 080405 (2009)], where the use of two retro-reflected Raman beams allows symmetric diffraction in +-(Planck constant/2pi)k{sub eff} momenta. Although in principle restricted to the case of zero Doppler shift, for which the two pairs of Raman beams are simultaneously resonant, such diffraction pulses can remain efficient on atoms with nonzero velocity, such as in a gravimeter, when the frequency of one of themore » two Raman laser sources is modulated. Such pulses are used to realize an interferometer insensitive to laser phase noise and some of the dominant systematics. This approach reduces the technical requirements and would allow the realization of a simple atomic gravimeter. A sensitivity of 1.2x10{sup -7}g per shot is demonstrated.« less

The significance of Bragg's law in electron diffraction and microscopy, and Bragg's second law.

PubMed

Humphreys, C J

2013-01-01

Bragg's second law, which deserves to be more widely known, is recounted. The significance of Bragg's law in electron diffraction and microscopy is then discussed, with particular emphasis on differences between X-ray and electron diffraction. As an example of such differences, the critical voltage effect in electron diffraction is described. It is then shown that the lattice imaging of crystals in high-resolution electron microscopy directly reveals the Bragg planes used for the imaging process, exactly as visualized by Bragg in his real-space law. Finally, it is shown how in 2012, for the first time, on the centennial anniversary of Bragg's law, single atoms have been identified in an electron microscope using X-rays emitted from the specimen. Hence atomic resolution X-ray maps of a crystal in real space can be formed which give the positions and identities of the different atoms in the crystal, or of a single impurity atom in the crystal.

Ultrathin rhodium nanosheets.

PubMed

Duan, Haohong; Yan, Ning; Yu, Rong; Chang, Chun-Ran; Zhou, Gang; Hu, Han-Shi; Rong, Hongpan; Niu, Zhiqiang; Mao, Junjie; Asakura, Hiroyuki; Tanaka, Tsunehiro; Dyson, Paul Joseph; Li, Jun; Li, Yadong

2014-01-01

Despite significant advances in the fabrication and applications of graphene-like materials, it remains a challenge to prepare single-layered metallic materials, which have great potential applications in physics, chemistry and material science. Here we report the fabrication of poly(vinylpyrrolidone)-supported single-layered rhodium nanosheets using a facile solvothermal method. Atomic force microscope shows that the thickness of a rhodium nanosheet is <4 Å. Electron diffraction and X-ray absorption spectroscopy measurements suggest that the rhodium nanosheets are composed of planar single-atom-layered sheets of rhodium. Density functional theory studies reveal that the single-layered Rh nanosheet involves a δ-bonding framework, which stabilizes the single-layered structure together with the poly(vinylpyrrolidone) ligands. The poly(vinylpyrrolidone)-supported single-layered rhodium nanosheet represents a class of metallic two-dimensional structures that might inspire further fundamental advances in physics, chemistry and material science.

Effect of Annealing Temperature and Oxygen Flow in the Properties of Ion Beam Sputtered SnO-₂x Thin Films.

PubMed

Wang, Chun-Min; Huang, Chun-Chieh; Kuo, Jui-Chao; Sahu, Dipti Ranjan; Huang, Jow-Lay

2015-08-14

Tin oxide (SnO 2-x ) thin films were prepared under various flow ratios of O₂/(O₂ + Ar) on unheated glass substrate using the ion beam sputtering (IBS) deposition technique. This work studied the effects of the flow ratio of O₂/(O₂ + Ar), chamber pressures and post-annealing treatment on the physical properties of SnO₂ thin films. It was found that annealing affects the crystal quality of the films as seen from both X-ray diffraction (XRD) and transmission electron microscopy (TEM) analysis. In addition, the surface RMS roughness was measured with atomic force microscopy (AFM). Auger electron spectroscopy (AES) analysis was used to obtain the changes of elemental distribution between tin and oxygen atomic concentration. The electrical property is discussed with attention to the structure factor.

Effects of growth rate on structural property and adatom migration behaviors for growth of GaInNAs/GaAs (001) by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Li, Jingling; Gao, Peng; Zhang, Shuguang; Wen, Lei; Gao, Fangliang; Li, Guoqiang

2018-03-01

We have investigated the structural properties and the growth mode of GaInNAs films prepared at different growth rates (Rg) by molecular beam epitaxy. The crystalline structure is studied by high resolution X-ray diffraction, and the evolution of GaInNAs film surface morphologies is studied by atomic force microscopy. It is found that both the crystallinity and the surface roughness are improved by increasing Rg, and the change in the growth mode is attributed to the adatom migration behaviors particularly for In atoms, which is verified by elemental analysis. In addition, we have presented some theoretical calculation results related to the N adsorption energy to show the unique N migration behavior, which is instructive to interpret the growth mechanism of GaInNAs films.

Electromagnetically induced grating with Rydberg atoms

NASA Astrophysics Data System (ADS)

Asghar, Sobia; Ziauddin, Qamar, Shahid; Qamar, Sajid

2016-09-01

We present a scheme to realize electromagnetically induced grating in an ensemble of strongly interacting Rydberg atoms, which act as superatoms due to the dipole blockade mechanism. The ensemble of three-level cold Rydberg-dressed (87Rb) atoms follows a cascade configuration where a strong standing-wave control field and a weak probe pulse are employed. The diffraction intensity is influenced by the strength of the probe intensity, the control field strength, and the van der Waals (vdW) interaction. It is noticed that relatively large first-order diffraction can be obtained for low-input intensity with a small vdW shift and a strong control field. The scheme can be considered as an amicable solution to realize the atomic grating at the microscopic level, which can provide background- and dark-current-free diffraction.

The use of analytical surface tools in the fundamental study of wear. [atomic nature of wear

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1977-01-01

Various techniques and surface tools available for the study of the atomic nature of the wear of materials are reviewed These include chemical etching, x-ray diffraction, electron diffraction, scanning electron microscopy, low-energy electron diffraction, Auger emission spectroscopy analysis, electron spectroscopy for chemical analysis, field ion microscopy, and the atom probe. Properties of the surface and wear surface regions which affect wear, such as surface energy, crystal structure, crystallographic orientation, mode of dislocation behavior, and cohesive binding, are discussed. A number of mechanisms involved in the generation of wear particles are identified with the aid of the aforementioned tools.

Probing Atom-Surface Interactions by Diffraction of Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Bender, Helmar; Stehle, Christian; Zimmermann, Claus; Slama, Sebastian; Fiedler, Johannes; Scheel, Stefan; Buhmann, Stefan Yoshi; Marachevsky, Valery N.

2014-01-01

In this article, we analyze the Casimir-Polder interaction of atoms with a solid grating and the repulsive interaction between the atoms and the grating in the presence of an external laser source. The Casimir-Polder potential is evaluated exactly in terms of Rayleigh reflection coefficients and via an approximate Hamaker approach. The laser-tuned repulsive interaction is given in terms of Rayleigh transmission coefficients. The combined potential landscape above the solid grating is probed locally by diffraction of Bose-Einstein condensates. Measured diffraction efficiencies reveal information about the shape of the potential landscape in agreement with the theory based on Rayleigh decompositions.

Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

PubMed

Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M; Woźniak, Krzysztof; Jayatilaka, Dylan

2016-05-01

Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A-H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A-H bond lengths with those from neutron measurements for A-H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors.

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

PubMed Central

Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan

2016-01-01

Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A–H bond lengths with those from neutron measurements for A–H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors. PMID:27386545

Realistic inversion of diffraction data for an amorphous solid: The case of amorphous silicon

NASA Astrophysics Data System (ADS)

Pandey, Anup; Biswas, Parthapratim; Bhattarai, Bishal; Drabold, D. A.

2016-12-01

We apply a method called "force-enhanced atomic refinement" (FEAR) to create a computer model of amorphous silicon (a -Si) based upon the highly precise x-ray diffraction experiments of Laaziri et al. [Phys. Rev. Lett. 82, 3460 (1999), 10.1103/PhysRevLett.82.3460]. The logic underlying our calculation is to estimate the structure of a real sample a -Si using experimental data and chemical information included in a nonbiased way, starting from random coordinates. The model is in close agreement with experiment and also sits at a suitable energy minimum according to density-functional calculations. In agreement with experiments, we find a small concentration of coordination defects that we discuss, including their electronic consequences. The gap states in the FEAR model are delocalized compared to a continuous random network model. The method is more efficient and accurate, in the sense of fitting the diffraction data, than conventional melt-quench methods. We compute the vibrational density of states and the specific heat, and we find that both compare favorably to experiments.

Growth of strontium ruthenate films by hybrid molecular beam epitaxy

DOE PAGES

Marshall, Patrick B.; Kim, Honggyu; Ahadi, Kaveh; ...

2017-09-01

We report on the growth of epitaxial Sr 2RuO 4 films using a hybrid molecular beam epitaxy approach in which a volatile precursor containing RuO 4 is used to supply ruthenium and oxygen. The use of the precursor overcomes a number of issues encountered in traditional molecular beam epitaxy that uses elemental metal sources. Phase-pure, epitaxial thin films of Sr 2RuO 4 are obtained. At high substrate temperatures, growth proceeds in a layer-by-layer mode with intensity oscillations observed in reflection high-energy electron diffraction. Films are of high structural quality, as documented by x-ray diffraction, atomic force microscopy, and transmission electronmore » microscopy. In conclusion, the method should be suitable for the growth of other complex oxides containing ruthenium, opening up opportunities to investigate thin films that host rich exotic ground states.« less

Structural studies of degradation process of zirconium dioxide tetragonal phase induced by grinding with dental bur

NASA Astrophysics Data System (ADS)

Piosik, A.; Żurowski, K.; Pietralik, Z.; Hędzelek, W.; Kozak, M.

2017-11-01

Zirconium dioxide has been widely used in dental prosthetics. However, the improper mechanical treatment can induce changes in the microstructure of zirconium dioxide. From the viewpoint of mechanical properties and performance, the phase transitions of ZrO2 from the tetragonal to the monoclinic phase induced by mechanical processing, are particularly undesirable. In this study, the phase transitions of yttrium stabilized zirconium dioxide (Y-TZP) induced by mechanical treatment are investigated by the scanning electron microscopy (SEM), atomic force microscopy (AFM) and powder diffraction (XRD). Mechanical stress was induced by different types of drills used presently in dentistry. At the same time the surface temperature was monitored during milling using a thermal imaging camera. Diffraction analysis allowed determination of the effect of temperature and mechanical processing on the scale of induced changes. The observed phase transition to the monoclinic phase was correlated with the methods of mechanical processing.

Diagnosing the Internal Architecture of Zeolite Ferrierite

PubMed Central

Schmidt, Joel E.; Hendriks, Frank C.; Lutz, Martin; Post, L. Christiaan; Fu, Donglong

2017-01-01

Abstract Large crystals of zeolite ferrierite (FER) are important model systems for spatially resolved catalysis and diffusion studies, though there is considerable variation in crystal habit depending on the chemical composition and employed synthesis conditions. A synergistic combination of techniques has been applied, including single crystal X‐ray diffraction, high‐temperature in situ confocal fluorescence microscopy, fluorescent probe molecules, wide‐field microscopy and atomic force microscopy to unravel the internal architecture of three distinct FER zeolites. Pyrolyzed template species can be used as markers for the 8‐membered ring direction as they are trapped in the terraced roof of the FER crystals. This happens as the materials grow in a layer‐by‐layer, defect‐free manner normal to the large crystal surface, and leads to a facile method to diagnose the pore system orientation, which avoids tedious single crystal X‐ray diffraction experiments. PMID:28809081

Biosynthesis of Cu, ZVI, and Ag nanoparticles using Dodonaea viscosa extract for antibacterial activity against human pathogens

NASA Astrophysics Data System (ADS)

Kiruba Daniel, S. C. G.; Vinothini, G.; Subramanian, N.; Nehru, K.; Sivakumar, M.

2013-01-01

Biosynthesis of copper, zero-valent iron (ZVI), and silver nanoparticles using leaf extract of Dodonaea viscosa has been investigated in this report. There are no additional surfactants/polymers used as capping or reducing agents for these syntheses. The synthesized nanoparticles were characterized by UV-Vis spectroscopy, X-ray diffraction, atomic force microscopy, and high-resolution transmission electron microscopy. The phase analysis was performed using selected area electron diffraction. The pH dependence of surface plasmon resonance and subsequent size variation has been determined. The synthesized nanoparticles showed spherical morphology and the average size of 29, 27, and 16 nm for Cu, ZVI, and Ag nanoparticles, respectively. Finally, biosynthesized Cu, ZVI, and Ag nanoparticles were tested against human pathogens viz. Gram-negative Escherichia coli, Klebsiella pneumonia, Pseudomonas fluorescens and Gram-positive Staphylococcus aureus and Bacillus subtilis, and showed good antimicrobial activity.

Measurements and Diagnostics of Diamond Films and Coatings

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa; Wu, Richard L. C.

1999-01-01

The commercial potential of chemical-vapor-deposited (CVD) diamond films has been established and a number of applications have been identified through university, industry, and government research studies. This paper discusses the methodologies used for property measurement and diagnostic of CVD diamond films and coatings. Measurement and diagnostic techniques studied include scanning electron microscopy, transmission electron microscopy, atomic force microscopy, stylus profilometry, x-ray diffraction, electron diffraction, Raman spectroscopy, Rutherford backscattering, elastic recoil spectroscopy, and friction examination. Each measurement and diagnostic technique provides unique information. A combination of techniques can provide the technical information required to understand the quality and properties of CVD diamond films, which are important to their application in specific component systems and environments. In this study the combination of measurement and diagnostic techniques was successfully applied to correlate deposition parameters and resultant diamond film composition, crystallinity, grain size, surface roughness, and coefficient of friction.

Imaging electronic motions by ultrafast electron diffraction

NASA Astrophysics Data System (ADS)

Shao, Hua-Chieh; Starace, Anthony F.

2017-08-01

Recently ultrafast electron diffraction and microscopy have reached unprecedented temporal resolution, and transient structures with atomic precision have been observed in various reactions. It is anticipated that these extraordinary advances will soon allow direct observation of electronic motions during chemical reactions. We therefore performed a series of theoretical investigations and simulations to investigate the imaging of electronic motions in atoms and molecules by ultrafast electron diffraction. Three prototypical electronic motions were considered for hydrogen atoms. For the case of a breathing mode, the electron density expands and contracts periodically, and we show that the time-resolved scattering intensities reflect such changes of the charge radius. For the case of a wiggling mode, the electron oscillates from one side of the nucleus to the other, and we show that the diffraction images exhibit asymmetric angular distributions. The last case is a hybrid mode that involves both breathing and wiggling motions. Owing to the demonstrated ability of ultrafast electrons to image these motions, we have proposed to image a coherent population transfer in lithium atoms using currently available femtosecond electron pulses. A frequency-swept laser pulse adiabatically drives the valence electron of a lithium atom from the 2s to 2p orbitals, and a time-delayed electron pulse maps such motion. Our simulations show that the diffraction images reflect this motion both in the scattering intensities and the angular distributions.

Relativistic electron diffraction at the UCLA Pegasus photoinjector laboratory.

PubMed

Musumeci, P; Moody, J T; Scoby, C M

2008-10-01

Electron diffraction holds the promise to yield real-time resolution of atomic motion in an easily accessible environment like a university laboratory at a fraction of the cost of fourth-generation X-ray sources. Currently the limit in time-resolution for conventional electron diffraction is set by how short an electron pulse can be made. A very promising solution to maintain the highest possible beam intensity without excessive pulse broadening from space charge effects is to increase the electron energy to the MeV level where relativistic effects significantly reduce the space charge forces. Rf photoinjectors can in principle deliver up to 10(7)-10(8) electrons packed in bunches of approximately 100-fs length, allowing an unprecedented time resolution and enabling the study of irreversible phenomena by single-shot diffraction patterns. The use of rf photoinjectors as sources for ultrafast electron diffraction has been recently at the center of various theoretical and experimental studies. The UCLA Pegasus laboratory, commissioned in early 2007 as an advanced photoinjector facility, is the only operating system in the country, which has recently demonstrated electron diffraction using a relativistic beam from an rf photoinjector. Due to the use of a state-of-the-art ultrashort photoinjector driver laser system, the beam has been measured to be sub-100-fs long, at least a factor of 5 better than what measured in previous relativistic electron diffraction setups. Moreover, diffraction patterns from various metal targets (titanium and aluminum) have been obtained using the Pegasus beam. One of the main laboratory goals in the near future is to fully develop the rf photoinjector-based ultrafast electron diffraction technique with particular attention to the optimization of the working point of the photoinjector in a low-charge ultrashort pulse regime, and to the development of suitable beam diagnostics.

Apparent critical thickness versus temperature for InAs quantum dot growth on GaAs(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patella, F.; Arciprete, F.; Fanfoni, M.

2006-04-17

We studied the temperature dependence of the two-dimensional to three-dimensional growth transition in InAs/GaAs(001) heteroepitaxy by means of reflection high energy electron diffraction and atomic force microscopy. The observed shift of the transition to higher InAs deposition times, at temperatures above 500 deg. C, is not a change of critical thickness for islanding, which instead, is constant in the 450-560 deg. C range. Consequently, In-Ga intermixing and surface and interface strain have a negligible dependence on temperature in this range.

Boehmite nanostructures preparation by hydrothermal method from anodic aluminium oxide membrane.

PubMed

Yang, X; Wang, J Y; Pan, H Y

2009-02-01

Boehmite nanostructures were successfully synthesized from porous anodic aluminium oxide (AAO) membrane by a simple and efficient hydro-thermal method. The experiment used high purity alumina as raw material, and the whole reaction process avoided superfluous impurities to be introduced. Thus, the purity of Boehmite products was ensured. The examinations of the morphology and structure were carried out by atomic force microscope (AFM), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Composition of the specimens was analyzed using energy dispersive X-ray spectroscope (EDX) and X-ray diffraction (XRD). Based on these observations the growth process was analyzed.

Fabrication and structural studies of opal-III nitride nanocomposites

NASA Astrophysics Data System (ADS)

Davydov, V. Yu; Golubev, V. G.; Kartenko, N. F.; Kurdyukov, D. A.; Pevtsov, A. B.; Sharenkova, N. V.; Brogueira, P.; Schwarz, R.

2000-12-01

In this paper, regular three-dimensional systems of GaN, InN and InGaN nanoclusters have been fabricated for the first time in a void sublattice of artificial opal. The opal consisted of 220 nm diameter close packed amorphous silica spheres and had a regular sublattice of voids accessible to filling by other substances. GaN, InN and InGaN were synthesized directly in the opal voids from precursors such as metal salts and nitrogen hydrides. The composites' structures have been characterized using x-ray diffraction, Raman spectroscopy, atomic force microscopy and optical measurements.

Formation of TiO2 nanorings due to rapid thermal annealing of swift heavy ion irradiated films.

PubMed

Thakurdesai, Madhavi; Sulania, I; Narsale, A M; Kanjilal, D; Bhattacharyya, Varsha

2008-09-01

Amorphous thin films of TiO2 deposited by Pulsed Laser Deposition (PLD) method are irradiated by Swift Heavy Ion (SHI) beam. The irradiated films are subsequently annealed by Rapid Thermal Annealing (RTA) method. Atomic Force Microscopy (AFM) study reveals formation of nano-rings on the surface after RTA processing. Phase change is identified by Glancing Angle X-ray Diffraction (GAXRD) and Raman spectroscopy. Optical characterisation is carried out by UV-VIS absorption spectroscopy. Though no shift of absorption edge is observed after irradiation, RTA processing does show redshift.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jung, Min-Cherl; Zhang, Dongrong; Nikiforov, Gueorgui O.

Ultrathin (<6 nm) polycrystalline films of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-P) are deposited with a two-step spin-coating process. The influence of spin-coating conditions on morphology of the resulting film was examined by atomic force microscopy. Film thickness and RMS surface roughness were in the range of 4.0–6.1 and 0.6–1.1 nm, respectively, except for small holes. Polycrystalline structure was confirmed by grazing incidence x-ray diffraction measurements. Near-edge x-ray absorption fine structure measurements suggested that the plane through aromatic rings of TIPS-P molecules was perpendicular to the substrate surface.

AFM imaging of natural optical structures

NASA Astrophysics Data System (ADS)

Dallaeva, Dinara; Tománek, Pavel; Prokopyeva, Elena; Kaspar, Pavel; Grmela, Lubomír.; Škarvada, Pavel

2015-01-01

The colors of some living organisms assosiated with the surface structure. Irridesence butterfly wings is an example of such coloration. Optical effects such as interference, diffraction, polarization are responsible for physical colors appearance. Alongside with amazing beauty this structure represent interest for design of optical devices. Here we report the results of morphology investigation by atomic force microscopy. The difference in surface structure of black and blue wings areas is clearly observed. It explains the angle dependence of the wing blue color, since these micrometer and sub-micrometer quasiperiodical structures could control the light propagation, absorption and reflection.

Energy loss and inelastic diffraction of fast atoms at grazing incidence

NASA Astrophysics Data System (ADS)

Roncin, Philippe; Debiossac, Maxime; Oueslati, Hanene; Raouafi, Fayçal

2018-07-01

The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium positions. Recently, a new approach has been proposed, referred here as the quantum binary collision model (QBCM). The QBCM takes into account both the elastic and inelastic momentum transfers via the Lamb-Dicke probability. It suggests that the shape of the inelastic diffraction profiles are log-normal distributions with a variance proportional to the nuclear energy loss deposited on the surface. For keV Neon atoms impinging on a LiF(0 0 1) surface under an incidence angle θ , the predictions of the QBCM in its analytic version are compared with numerical trajectory simulations. Some of the assumptions such as the planar continuous form, the possibility to neglect the role of lithium atoms and the influence of temperature are investigated. A specific energy loss dependence ΔE ∝θ7 is identified in the quasi-elastic regime merging progressively to the classical onset ΔE ∝θ3 . The ratio of these two predictions highlights the role of quantum effects in the energy loss.

Neutron Nucleic Acid Crystallography.

PubMed

Chatake, Toshiyuki

2016-01-01

The hydration shells surrounding nucleic acids and hydrogen-bonding networks involving water molecules and nucleic acids are essential interactions for the structural stability and function of nucleic acids. Water molecules in the hydration shells influence various conformations of DNA and RNA by specific hydrogen-bonding networks, which often contribute to the chemical reactivity and molecular recognition of nucleic acids. However, X-ray crystallography could not provide a complete description of structural information with respect to hydrogen bonds. Indeed, X-ray crystallography is a powerful tool for determining the locations of water molecules, i.e., the location of the oxygen atom of H2O; however, it is very difficult to determine the orientation of the water molecules, i.e., the orientation of the two hydrogen atoms of H2O, because X-ray scattering from the hydrogen atom is very small.Neutron crystallography is a specialized tool for determining the positions of hydrogen atoms. Neutrons are not diffracted by electrons, but are diffracted by atomic nuclei; accordingly, neutron scattering lengths of hydrogen and its isotopes are comparable to those of non-hydrogen atoms. Therefore, neutron crystallography can determine both of the locations and orientations of water molecules. This chapter describes the current status of neutron nucleic acid crystallographic research as well as the basic principles of neutron diffraction experiments performed on nucleic acid crystals: materials, crystallization, diffraction experiments, and structure determination.

Examination of Short- and Long-Range Atomic Order Nanocrystalline SiC and Diamond by Powder Diffraction Methods

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Weber, H.-P.; Proffen, T.; Palosz, W.

2002-01-01

The real atomic structure of nanocrystals determines unique, key properties of the materials. Determination of the structure presents a challenge due to inherent limitations of standard powder diffraction techniques when applied to nanocrystals. Alternate methodology of the structural analysis of nanocrystals (several nanometers in size) based on Bragg-like scattering and called the "apparent lattice parameter" (alp) is proposed. Application of the alp methodology to examination of the core-shell model of nanocrystals will be presented. The results of application of the alp method to structural analysis of several nanopowders were complemented by those obtained by determination of the Atomic Pair Distribution Function, PDF. Based on synchrotron and neutron diffraction data measured in a large diffraction vector of up to Q = 25 Angstroms(exp -1), the surface stresses in nanocrystalline diamond and SiC were evaluated.

Mapping of elasticity and damping in an α + β titanium alloy through atomic force acoustic microscopy

PubMed Central

Phani, M Kalyan; Kumar, Anish; Jayakumar, T; Samwer, Konrad

2015-01-01

Summary The distribution of elastic stiffness and damping of individual phases in an α + β titanium alloy (Ti-6Al-4V) measured by using atomic force acoustic microscopy (AFAM) is reported in the present study. The real and imaginary parts of the contact stiffness k * are obtained from the contact-resonance spectra and by using these two quantities, the maps of local elastic stiffness and the damping factor are derived. The evaluation of the data is based on the mass distribution of the cantilever with damped flexural modes. The cantilever dynamics model considering damping, which was proposed recently, has been used for mapping of indentation modulus and damping of different phases in a metallic structural material. The study indicated that in a Ti-6Al-4V alloy the metastable β phase has the minimum modulus and the maximum damping followed by α′- and α-phases. Volume fractions of the individual phases were determined by using a commercial material property evaluation software and were validated by using X-ray diffraction (XRD) and electron back-scatter diffraction (EBSD) studies on one of the heat-treated samples. The volume fractions of the phases and the modulus measured through AFAM are used to derive average modulus of the bulk sample which is correlated with the bulk elastic properties obtained by ultrasonic velocity measurements. The average modulus of the specimens estimated by AFAM technique is found to be within 5% of that obtained by ultrasonic velocity measurements. The effect of heat treatments on the ultrasonic attenuation in the bulk sample could also be understood based on the damping measurements on individual phases using AFAM. PMID:25977847

The role of Tin Oxide Concentration on The X-ray Diffraction, Morphology and Optical Properties of In2O3:SnO2 Thin Films

NASA Astrophysics Data System (ADS)

Hasan, Bushra A.; Abdallah, Rusul M.

2018-05-01

Alloys were performed from In2O3 doped SnO2 with different doping ratio by quenching from the melt technique. Pulsed Laser Deposition PLD was used to deposit thin films of different doping ratio In2O3 : SnO2 (0, 1, 3, 5, 7 and 9 % wt.) on glass substrate at ambient temperature under vacuum of 10-3 bar thickness of ∼100nm. The structural type,grain size and morphology of the prepared alloys compounds and thin films were examined using X-ray diffraction and atomic force microscopy. The results showed that all alloys have polycrystalline structures and the peaks belonged to the preferred plane for crystal growth were identical with the ITO (Indium – Tin –Oxide) standard cards also another peaks were observed belonged to SnO2 phase. The structures of thin films was also polycrystalline, and the predominate peaks are identical with standard cards ITO. On the other side the prepared thin films declared decrease a reduction of degree of crystallinity with the increase of doping ratio. Atomic Force Microscopy AFM measurements showed the average grain size and average surface roughness exhibit to change in systematic manner with the increase of doping ratio with tin oxide. The optical measurements show that the In2O3:SnO2 thin films have a direct energy gap Eg opt in the first stage decreases with the increase of doping ratio and then get to increase with further increase of doping ration, whereas reverse to that the optical constants such as refractive index (n), extinction coefficient (k) and dielectric constant (εr, εi) have a regular increase with the doping ratio by tin oxide and then decreases.

Mapping of elasticity and damping in an α + β titanium alloy through atomic force acoustic microscopy.

PubMed

Phani, M Kalyan; Kumar, Anish; Jayakumar, T; Arnold, Walter; Samwer, Konrad

2015-01-01

The distribution of elastic stiffness and damping of individual phases in an α + β titanium alloy (Ti-6Al-4V) measured by using atomic force acoustic microscopy (AFAM) is reported in the present study. The real and imaginary parts of the contact stiffness k (*) are obtained from the contact-resonance spectra and by using these two quantities, the maps of local elastic stiffness and the damping factor are derived. The evaluation of the data is based on the mass distribution of the cantilever with damped flexural modes. The cantilever dynamics model considering damping, which was proposed recently, has been used for mapping of indentation modulus and damping of different phases in a metallic structural material. The study indicated that in a Ti-6Al-4V alloy the metastable β phase has the minimum modulus and the maximum damping followed by α'- and α-phases. Volume fractions of the individual phases were determined by using a commercial material property evaluation software and were validated by using X-ray diffraction (XRD) and electron back-scatter diffraction (EBSD) studies on one of the heat-treated samples. The volume fractions of the phases and the modulus measured through AFAM are used to derive average modulus of the bulk sample which is correlated with the bulk elastic properties obtained by ultrasonic velocity measurements. The average modulus of the specimens estimated by AFAM technique is found to be within 5% of that obtained by ultrasonic velocity measurements. The effect of heat treatments on the ultrasonic attenuation in the bulk sample could also be understood based on the damping measurements on individual phases using AFAM.

Boroxol rings from diffraction data on vitreous boron trioxide.

PubMed

Soper, Alan K

2011-09-14

There has been a considerable debate about the nature of the short range atomic order in vitreous B(2)O(3). Some authorities state that it is not possible to build a model of glassy boron oxide of the correct density containing a large number of six-membered rings which also fits experimental diffraction data, but recent computer simulations appear to overrule that view. To discover which view is correct I use empirical potential structure refinement (EPSR) on existing neutron and x-ray diffraction data to build two models of vitreous B(2)O(3). One of these consists only of single boron and oxygen atoms arranged in a network to reproduce the diffraction data as closely as possible. This model has less than 10% of boron atoms in boroxol rings. The second model is made up of an equimolar mixture of B(3)O(3) hexagonal ring 'molecules' and BO(3) triangular molecules, with no free boron or oxygen atoms. This second model therefore has 75% of the boron atoms in boroxol rings. It is found that both models give closely similar diffraction patterns, suggesting that the diffraction data in this case are not sensitive to the number of boroxol rings present in the structure. This reinforces recent Raman, ab initio, and NMR claims that the percentage of boroxol rings in this material may be as high as 75%. The findings of this study probably explain why some interpretations based on different simulation techniques only find a small fraction of boroxol rings. The results also highlight the power of EPSR for the extraction of accurate atomistic representations of amorphous structures, provided adequate additional, non-scattering data (such as Raman and NMR in this case) are available.

Optical and electrical properties of Cu-based all oxide semi-transparent photodetector

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hong-Sik; Patel, Malkeshkumar; Yadav, Pankaj

2016-09-05

Zero-bias operating Cu oxide-based photodetector was achieved by using large-scale available sputtering method. Cu oxide (Cu{sub 2}O or CuO) was used as p-type transparent layer to form a heterojunction by contacting n-type ZnO layer. All metal-oxide materials were employed to realize transparent device at room temperature and showed a high transparency (>75% at 600 nm) with excellent photoresponses. The structural, morphological, optical, and electrical properties of Cu oxides of CuO and Cu{sub 2}O are evaluated in depth by UV-visible spectrometer, X-ray diffraction, scanning electron microscopy, atomic force microscopy, Kelvin probe force microscopy, and Hall measurements. We may suggest a route ofmore » high-functional Cu oxide-based photoelectric devices for the applications in flexible and transparent electronics.« less

Probing the A1 to L1{sub 0} transformation in FeCuPt using the first order reversal curve method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gilbert, Dustin A.; Liu, Kai; Liao, Jung-Wei

2014-08-01

The A1-L1{sub 0} phase transformation has been investigated in (001) FeCuPt thin films prepared by atomic-scale multilayer sputtering and rapid thermal annealing (RTA). Traditional x-ray diffraction is not always applicable in generating a true order parameter, due to non-ideal crystallinity of the A1 phase. Using the first-order reversal curve (FORC) method, the A1 and L1{sub 0} phases are deconvoluted into two distinct features in the FORC distribution, whose relative intensities change with the RTA temperature. The L1{sub 0} ordering takes place via a nucleation-and-growth mode. A magnetization-based phase fraction is extracted, providing a quantitative measure of the L1{sub 0} phasemore » homogeneity.« less

Hydrogen positions in single nanocrystals revealed by electron diffraction

NASA Astrophysics Data System (ADS)

Palatinus, L.; Brázda, P.; Boullay, P.; Perez, O.; Klementová, M.; Petit, S.; Eigner, V.; Zaarour, M.; Mintova, S.

2017-01-01

The localization of hydrogen atoms is an essential part of crystal structure analysis, but it is difficult because of their small scattering power. We report the direct localization of hydrogen atoms in nanocrystalline materials, achieved using the recently developed approach of dynamical refinement of precession electron diffraction tomography data. We used this method to locate hydrogen atoms in both an organic (paracetamol) and an inorganic (framework cobalt aluminophosphate) material. The results demonstrate that the technique can reliably reveal fine structural details, including the positions of hydrogen atoms in single crystals with micro- to nanosized dimensions.

Atom Interferometry: A Matter Wave Clock and a Measurement of α

NASA Astrophysics Data System (ADS)

Estey, Brian; Lan, Shau-Yu; Kuan, Pei-Chen; Hohensee, Michael; Haslinger, Philipp; Kehayias, Pauli; English, Damon; Müller, Holger

2012-06-01

Developments in large-momentum transfer beamsplitters (eg. Bragg diffraction) and conjugate Ramsey-Bord'e interferometers have enabled atom interferometers with unparalleled size and sensitivity. The atomic wave packet separation is large enough that the Coriolis force due to the earth's rotation reduces interferometer contrast. We compensate for this effect using a tip-tilt mirror, improving our contrast by up to a factor of 3.5, allowing pulse separations of up to 250 ms with 10k beamsplitters. This interferometer can be used to make a precise measurement of the recoil frequency (h/m) and thus the fine structure constant. The interferometer also gives us indirect access to the Compton frequency (νC≡mc^2/h) oscillations of the matter wave, since h/m is simply c^2/νC. Using an optical frequency comb we reference the interferometer's laser frequency to a multiple of a cesium atom's recoil frequency. This self-referenced interferometer thus locks a local oscillator to a specified fraction of the cesium Compton frequency, with a fractional stability of 2 pbb over several hours. This has potential application in redefining the kilogram in terms of the second. We also present a preliminary measurement of the fine structure constant.

Ultrathin IBAD MgO films for epitaxial growth on amorphous substrates and sub-50 nm membranes

DOE PAGES

Wang, Siming; Antonakos, C.; Bordel, C.; ...

2016-11-07

Here, a fabrication process has been developed for high energy ion beam assisted deposition (IBAD) biaxial texturing of ultrathin (~1 nm) MgO films, using a high ion-to-atom ratio and post-deposition annealing instead of a homoepitaxial MgO layer. These films serve as the seed layer for epitaxial growth of materials on amorphous substrates such as electron/X-ray transparent membranes or nanocalorimetry devices. Stress measurements and atomic force microscopy of the MgO films reveal decreased stress and surface roughness, while X-ray diffraction of epitaxial overlayers demonstrates the improved crystal quality of films grown epitaxially on IBAD MgO. The process simplifies the synthesis ofmore » IBAD MgO, fundamentally solves the “wrinkle” issue induced by the homoepitaxial layer on sub-50 nm membranes, and enables studies of epitaxial materials in electron/X-ray transmission and nanocalorimetry.« less

Metalorganic chemical vapor deposition growth of InAs/GaSb type II superlattices with controllable AsxSb1-x interfaces

PubMed Central

2012-01-01

InAs/GaSb type II superlattices were grown on (100) GaSb substrates by metalorganic chemical vapor deposition (MOCVD). A plane of mixed As and Sb atoms connecting the InAs and GaSb layers was introduced to compensate the tensile strain created by the InAs layer in the SL. Characterizations of the samples by atomic force microscopy and high-resolution X-ray diffraction demonstrate flat surface morphology and good crystalline quality. The lattice mismatch of approximately 0.18% between the SL and GaSb substrate is small compared to the MOCVD-grown supperlattice samples reported to date in the literature. Considerable optical absorption in 2- to 8-μm infrared region has been realized. PACS: 78.67.Pt; 81.15.Gh; 63.22.Np; 81.05.Ea PMID:22373387

Stabilization of Au Monatomic-High Islands on the (2 ×2 )-Nad Reconstructed Surface of Wurtzite AlN(0001)

NASA Astrophysics Data System (ADS)

Eydoux, Benoit; Baris, Bulent; Khoussa, Hassan; Guillermet, Olivier; Gauthier, Sébastien; Bouju, Xavier; Martrou, David

2017-10-01

Noncontact atomic force microscopy images show that gold grows on the (2 ×2 )-Nad reconstructed polar (0001) surface of AlN insulating films, in the form of large monatomic islands. High-resolution images and in situ reflection high-energy electron diffraction spectra reveal two moiré patterns from which an atomic model can be built. Density functional theory calculations confirm this model and give insight into the mechanisms that lead to the stabilization of the monolayer. Gold adsorption is accompanied, first, by a global vertical charge transfer from the AlN substrate that fulfills the electrostatic stability criterion for a polar material, and second, by lateral charge transfers that are driven by the local chemical properties of the (2 ×2 )-Nad reconstruction. These results present alternative strategies to grow metal electrodes onto nitride compounds with a better controlled interface, a crucial issue for applications.

Pulsed laser deposition for the synthesis of monolayer WSe2

NASA Astrophysics Data System (ADS)

Mohammed, A.; Nakamura, H.; Wochner, P.; Ibrahimkutty, S.; Schulz, A.; Müller, K.; Starke, U.; Stuhlhofer, B.; Cristiani, G.; Logvenov, G.; Takagi, H.

2017-08-01

Atomically thin films of WSe2 from one monolayer up to 8 layers were deposited on an Al2O3 r-cut ( 1 1 ¯ 02 ) substrate using a hybrid-Pulsed Laser Deposition (PLD) system where a laser ablation of pure W is combined with a flux of Se. Specular X-ray reflectivities of films were analysed and were consistent with the expected thickness. Raman measurement and atomic force microscopy confirmed the formation of a WSe2 monolayer and its spatial homogeneity over the substrate. Grazing-incidence X-ray diffraction uncovered an in-plane texture in which WSe2 [ 10 1 ¯ 0 ] preferentially aligned with Al2O3 [ 11 2 ¯ 0 ]. These results present a potential to create 2D transition metal dichalcogenides by PLD, where the growth kinetics can be steered in contrast to common growth techniques like chemical vapor deposition and molecular beam epitaxy.

Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

PubMed

Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

2015-02-02

Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis and characterization of novel 4-Tetra-4-Tolylsulfonyl ZnPc thin films for optoelectronic applications

NASA Astrophysics Data System (ADS)

Khalil, Salah; Tazarki, Helmi; Souli, Mehdi; Guasch, Cathy; Jamoussi, Bassem; Kamoun, Najoua

2017-11-01

Novel 4-Tetra-4-Tolylsulfonyl:zinc phthalocyanine and simple zinc phthalocyanine were synthesized. Our materials were grown on glass substrates by spin coating technique. Thin films were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electronic micrograph (SEM), atomic force microscopy (AFM), spectrophotometer and Hall effect measurement. X-ray spectra reveal that 4-Tetra-4-Tolylsulfonyl:zinc phthalocyanine (4T4TS:ZnPc) and zinc phthalocyanine (ZnPc) thin films have a monoclinic crystalline structure in β phase. The surface properties and chemical composition were detailed using XPS measurement. SEM were used to investigate the surface morphology for 4T4TS:ZnPc and ZnPc thin films. Atomic force microscopy images have shown a decrease in surface roughness after substitution. Optical properties were investigated by measuring transmission and reflection spectra. Electrical properties were studied and the different electrical parameters was measured and compared on glass, silicon and tin dioxide substrates by Hall Effect technique. All obtained results indicate an improvement in physical properties of 4T4TS:ZnPc which allows used it in optoelectronic applications.

Effect of Destined High-Pressure Torsion on the Structure and Mechanical Properties of Rare Earth-Based Metallic Glasses

NASA Astrophysics Data System (ADS)

Zhao, W.; Cheng, H.; Jiang, X.; Wu, M. L.; Li, G.

2018-03-01

Changes in the atomic structure and mechanical properties of rare earth-based metallic glasses caused by destined high-pressure torsion (HPT) were studied by X-ray diffraction synchrotron radiation and nanoindentation. Results showed that destined HPT improved nanohardness and wear resistance, which indicated the significant contributions of this technique. The diffraction patterns showed that the contents of pairs between solvent and solute atoms with a large negative mixing enthalpy increased, whereas those of pairs between solvent atoms and between solute atoms decreased after destined HPT. Thus, the process was improved by increasing the proportion of high-intensity pairs between solvent and solute atoms.

Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N'-diacetato)-chromium(III): development of vibrationally optimized force field (VOFF).

PubMed

Choi, Jong-Ha; Niketić, Svetozar R; Djordjević, Ivana; Clegg, William; Harrington, Ross W

2012-05-01

The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) Å, β =101.201(9)° and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) Å while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)°, respectively. The crystal structure is stabilized by N-H···O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.

Red blood cell-deformability measurement: review of techniques.

PubMed

Musielak, M

2009-01-01

Cell-deformability characterization involves general measurement of highly complex relationships between cell biology and physical forces to which the cell is subjected. The review takes account of the modern technical solutions simulating the action of the force applied to the red blood cell in macro- and microcirculation. Diffraction ektacytometers and rheoscopes measure the mean deformability value for the total red blood cell population investigated and the deformation distribution index of individual cells, respectively. Deformation assays of a whole single cell are possible by means of optical tweezers. The single cell-measuring setups for micropipette aspiration and atomic force microscopy allow conducting a selective investigation of deformation parameters (e.g., cytoplasm viscosity, viscoelastic membrane properties). The distinction between instrument sensitivity to various RBC-rheological features as well as the influence of temperature on measurement are discussed. The reports quoted confront fascinating possibilities of the techniques with their medical applications since the RBC-deformability has the key position in the etiology of a wide range of conditions.

Imaging TiO2 nanoparticles on GaN nanowires with electrostatic force microscopy

NASA Astrophysics Data System (ADS)

Xie, Ting; Wen, Baomei; Liu, Guannan; Guo, Shiqi; Motayed, Abhishek; Murphy, Thomas; Gomez, R. D.

Gallium nitride (GaN) nanowires that are functionalized with metal-oxides nanoparticles have been explored extensively for gas sensing applications in the past few years. These sensors have several advantages over conventional schemes, including miniature size, low-power consumption and fast response and recovery times. The morphology of the oxide functionalization layer is critical to achieve faster response and recovery times, with the optimal size distribution of nanoparticles being in the range of 10 to 30 nm. However, it is challenging to characterize these nanoparticles on GaN nanowires using common techniques such as scanning electron microscopy, transmission electron microscopy, and x-ray diffraction. Here, we demonstrate electrostatic force microscopy in combination with atomic force microscopy as a non-destructive technique for morphological characterization of the dispersed TiO2 nanoparticles on GaN nanowires. We also discuss the applicability of this method to other material systems with a proposed tip-surface capacitor model. This project was sponsored through N5 Sensors and the Maryland Industrial Partnerships (MIPS, #5418).

Analysis of macromolecules, ligands and macromolecule-ligand complexes

DOEpatents

Von Dreele, Robert B [Los Alamos, NM

2008-12-23

A method for determining atomic level structures of macromolecule-ligand complexes through high-resolution powder diffraction analysis and a method for providing suitable microcrystalline powder for diffraction analysis are provided. In one embodiment, powder diffraction data is collected from samples of polycrystalline macromolecule and macromolecule-ligand complex and the refined structure of the macromolecule is used as an approximate model for a combined Rietveld and stereochemical restraint refinement of the macromolecule-ligand complex. A difference Fourier map is calculated and the ligand position and points of interaction between the atoms of the macromolecule and the atoms of the ligand can be deduced and visualized. A suitable polycrystalline sample of macromolecule-ligand complex can be produced by physically agitating a mixture of lyophilized macromolecule, ligand and a solvent.

Low-kilovolt coherent electron diffractive imaging instrument based on a single-atom electron source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Chun-Yueh; Chang, Wei-Tse; Chen, Yi-Sheng

2016-03-15

In this work, a transmission-type, low-kilovolt coherent electron diffractive imaging instrument was constructed. It comprised a single-atom field emitter, a triple-element electrostatic lens, a sample holder, and a retractable delay line detector to record the diffraction patterns at different positions behind the sample. It was designed to image materials thinner than 3 nm. The authors analyzed the asymmetric triple-element electrostatic lens for focusing the electron beams and achieved a focused beam spot of 87 nm on the sample plane at the electron energy of 2 kV. High-angle coherent diffraction patterns of a suspended graphene sample corresponding to (0.62 Å){sup −1} were recorded. This workmore » demonstrated the potential of coherent diffractive imaging of thin two-dimensional materials, biological molecules, and nano-objects at a voltage between 1 and 10 kV. The ultimate goal of this instrument is to achieve atomic resolution of these materials with high contrast and little radiation damage.« less

Engineering quantum hyperentangled states in atomic systems

NASA Astrophysics Data System (ADS)

Nawaz, Mehwish; -Islam, Rameez-ul; Abbas, Tasawar; Ikram, Manzoor

2017-11-01

Hyperentangled states have boosted many quantum informatics tasks tremendously due to their high information content per quantum entity. Until now, however, the engineering and manipulation of such states were limited to photonic systems only. In present article, we propose generating atomic hyperentanglement involving atomic internal states as well as atomic external momenta states. Hypersuperposition, hyperentangled cluster, Bell and Greenberger-Horne-Zeilinger states are engineered deterministically through resonant and off-resonant Bragg diffraction of neutral two-level atoms. Based on the characteristic parameters of the atomic Bragg diffraction, such as comparatively large interaction times and spatially well-separated outputs, such decoherence resistant states are expected to exhibit good overall fidelities and offer the evident benefits of full controllability, along with extremely high detection efficiency, over the counterpart photonic states comprised entirely of flying qubits.

Atomic Forces for Geometry-Dependent Point Multipole and Gaussian Multipole Models

PubMed Central

Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.

2010-01-01

In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise due to 1) the transfer of torque between neighboring atoms, and 2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry-dependent multipole models. In the current study, atomic force expressions for geometry-dependent multipoles are presented for use in simulations of flexible molecules. The atomic forces are derived by first proposing a new general expression for Wigner function derivatives ∂Dlm′m/∂Ω. The force equations can be applied to electrostatic models based on atomic point multipoles or Gaussian multipole charge density. Hydrogen bonded dimers are used to test the inter-molecular electrostatic energies and atomic forces calculated by geometry-dependent multipoles fit to the ab initio electrostatic potential (ESP). The electrostatic energies and forces are compared to their reference ab initio values. It is shown that both static and geometry-dependent multipole models are able to reproduce total molecular forces and torques with respect to ab initio, while geometry-dependent multipoles are needed to reproduce ab initio atomic forces. The expressions for atomic force can be used in simulations of flexible molecules with atomic multipoles. In addition, the results presented in this work should lead to further development of next generation force fields composed of geometry-dependent multipole models. PMID:20839297

Atomic force measurements of 16-mercaptohexadecanoic acid and its salt with CH 3, OH, and CONHCH 3 functionalized self-assembled monolayers

NASA Astrophysics Data System (ADS)

Morales-Cruz, Angel L.; Tremont, Rolando; Martínez, Ramón; Romañach, Rodolfo; Cabrera, Carlos R.

2005-03-01

Chemical and mechanical properties of different compounds can be elucidated by measuring fundamental forces such as adhesion, attraction and repulsion, between modified surfaces by means of atomic force microscopy (AFM) in force mode calibration. This work presents a combination of AFM, self-assembled monolayers (SAMs), and crystallization techniques to study the forces of interaction between excipients and active ingredients used in pharmaceutical formulations. SAMs of 16-mercaptohexadecanoate, which represent magnesium stereate, were used to modify the probe tip, whereas CH3-, OH- and CONHCH3-functional SAMs were formed on a gold-coated mica substrate, and used as examples of the surfaces of lactose and theophylline. The crystals of lactose and theophylline were characterized by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The modification of gold surfaces with 16-mercaptohexadecanoate, 10-mercapto-1-decanol (OH-functional SAM), 1-decanethiol (CH3-functional) and N-methyl-11-mercaptoundecanamide (CONHCH3-functional SAM) was studied by X-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES) and Fourier transform-infrared spectroscopy (FT-IR) in specular reflectance mode. XPS and AES results of the modified surfaces showed the presence of sulfur binding, and kinetic energies that correspond to the presence of 10-mercapto-1-decanol, 1-decanethiol, N-methyl-11-mercaptoundecanamide and the salt of 16-mercaptohexadecanoic acid. The absorption bands in the IR spectra further confirm the modification of the gold-coated substrates with these compounds. Force versus distance measurements were performed between the modified tip and the modified gold-coated mica substrates. The mean adhesion forces between the COO-Ca2+ functionalized tip and the CH3-, OH-, and CONHCH3-modified substrates were determined to be 4.5, 8.9 and 6.3 nN, respectively. The magnitude of the adhesion force (ion-dipole) interaction between the modified tip and substrate decreases in the following order: COO-Ca2+/OH > COO-Ca2+/CONHCH3 > COO-Ca2+/CH3.

A rational approach to heavy-atom derivative screening

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joyce, M. Gordon; Radaev, Sergei; Sun, Peter D., E-mail: psun@nih.gov

2010-04-01

In order to overcome the difficulties associated with the ‘classical’ heavy-atom derivatization procedure, an attempt has been made to develop a rational crystal-free heavy-atom-derivative screening method and a quick-soak derivatization procedure which allows heavy-atom compound identification. Despite the development in recent times of a range of techniques for phasing macromolecules, the conventional heavy-atom derivatization method still plays a significant role in protein structure determination. However, this method has become less popular in modern high-throughput oriented crystallography, mostly owing to its trial-and-error nature, which often results in lengthy empirical searches requiring large numbers of well diffracting crystals. In addition, the phasingmore » power of heavy-atom derivatives is often compromised by lack of isomorphism or even loss of diffraction. In order to overcome the difficulties associated with the ‘classical’ heavy-atom derivatization procedure, an attempt has been made to develop a rational crystal-free heavy-atom derivative-screening method and a quick-soak derivatization procedure which allows heavy-atom compound identification. The method includes three basic steps: (i) the selection of likely reactive compounds for a given protein and specific crystallization conditions based on pre-defined heavy-atom compound reactivity profiles, (ii) screening of the chosen heavy-atom compounds for their ability to form protein adducts using mass spectrometry and (iii) derivatization of crystals with selected heavy-metal compounds using the quick-soak method to maximize diffraction quality and minimize non-isomorphism. Overall, this system streamlines the process of heavy-atom compound identification and minimizes the problem of non-isomorphism in phasing.« less

Simulating Picosecond X-ray Diffraction from shocked crystals by Post-processing Molecular Dynamics Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kimminau, G; Nagler, B; Higginbotham, A

2008-06-19

Calculations of the x-ray diffraction patterns from shocked crystals derived from the results of Non-Equilibrium-Molecular-Dynamics (NEMD) simulations are presented. The atomic coordinates predicted by the NEMD simulations combined with atomic form factors are used to generate a discrete distribution of electron density. A Fast-Fourier-Transform (FFT) of this distribution provides an image of the crystal in reciprocal space, which can be further processed to produce quantitative simulated data for direct comparison with experiments that employ picosecond x-ray diffraction from laser-irradiated crystalline targets.

Flexible free-standing TiO2/graphene/PVdF films as anode materials for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Ren, H. M.; Ding, Y. H.; Chang, F. H.; He, X.; Feng, J. Q.; Wang, C. F.; Jiang, Y.; Zhang, P.

2012-12-01

Graphene composites were prepared by hydrothermal method using titanium dioxide (TiO2) adsorbed graphene oxide (GO) sheets as precursors. Free-standing hybrid films for lithium-ion batteries were prepared by adding TiO2/graphene composites to the polyvinylidene fluoride (PVdF)/N-methyl-2-pyrrolidone (NMP) solution, followed by a solvent evaporation technique. These films were characterized by atomic force microscopy (AFM), X-ray diffraction (XRD), scanning electron microscopy (SEM) and various electrochemical techniques. Flexible films show an excellent cycling performance, which was attributed to the interconnected graphene conducting network, which depressed the increasing of electric resistance during the cycling.

Structure and luminescence properties of Tb3+-doped Lu3Al5O12 films prepared by Pechini sol-gel method

NASA Astrophysics Data System (ADS)

Wang, Jian; Shen, Siqing; Xie, Jianjun; Shi, Ying; Ai, Fei

2011-02-01

Tb3+-doped Lu3Al5O12(hereinafter referred to as LuAG:Tb) films were successfully prepared by Pechini sol-gel process and spin-coating technique on carefully cleaned (111) silicon wafer. The microstructure and optical properties of the LuAG:Tb films were studied by X-ray diffraction (XRD), atomic force microscopy(AFM), as well as photoluminescence (PL) spectra. The XRD results showed that the precursor films started to crystallize at about 900°C. All as-calcined LuAG:Tb films showed the Tb3+ characteristic emission bands.

Structure and luminescence properties of Tb3+-doped Lu3Al5O12 films prepared by Pechini sol-gel method

NASA Astrophysics Data System (ADS)

Wang, Jian; Shen, Siqing; Xie, Jianjun; Shi, Ying; Ai, Fei

2010-10-01

Tb3+-doped Lu3Al5O12(hereinafter referred to as LuAG:Tb) films were successfully prepared by Pechini sol-gel process and spin-coating technique on carefully cleaned (111) silicon wafer. The microstructure and optical properties of the LuAG:Tb films were studied by X-ray diffraction (XRD), atomic force microscopy(AFM), as well as photoluminescence (PL) spectra. The XRD results showed that the precursor films started to crystallize at about 900°C. All as-calcined LuAG:Tb films showed the Tb3+ characteristic emission bands.

Nanostructuring on zinc phthalocyanine thin films for single-junction organic solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chaudhary, Dhirendra K.; Kumar, Lokendra, E-mail: lokendrakr@allduniv.ac.in

2016-05-23

Vertically aligned and random oriented crystalline molecular nanorods of organic semiconducting Zinc Phthalocyanine (ZnPc) have been grown on ITO coated glass substrate using solvent volatilization method. Interesting changes in surface morphology were observed under different solvent treatment. Vertically aligned nanorods of ZnPc thin film were observed in the films treated with acetone, where as the random oriented nanorods were observed in the films treated with chloroform. The X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM) have been used for characterization of nanostructures. The optical properties of the nanorods have been investigated by UV-Vis. absorption spectroscopy.

Electrical, structural and optical properties of tellurium thin films on silicon substrate

NASA Astrophysics Data System (ADS)

Arora, Swati; Vijay, Y. K.

2018-05-01

Tellurium (Te) thin films of various thicknesses (200nm, 275nm, 350nm & 500nm) were prepared on Silicon (Si) using thermal evaporation at vacuum of 10-5 torr. It is observed that the resistivity decreases exponentially with the Increases Temperature. A direct band gap between 0.368 eV to 0.395 eV is obtained at different temperatures with Four Probe Method which shows that when we increase the thickness of material the band gap will exponentially decreases. Samples were analysed through X-ray diffraction and atomic force microscopy to attain complete and reliable micro structural in order.

Copolymers of polyaniline and poly-o-toluidine: Electrochemical synthesis and characterization

NASA Astrophysics Data System (ADS)

Yadav, Pooja C.; Deshmukh, Megha A.; Patil, Harshada K.; Bodkhe, Gajanan A.; Sayyad, Pasha W.; Ingle, Nikesh N.; Shirsat, Mahendra D.

2018-05-01

In the present study we have reported Electrochemical polymerization of poly(Aniline) (PANI), Poly(O-Toluidine) (POT) and poly(Aniline-co-O-Toluidine) (PAOT) copolymers. Electrochemical Synthesis of PANI, POT and Poly(Aniline-co-O-Toluidine) was done by using Cyclic Voltammetry technique. The morphological study done by Atomic Force Microscopy (AFM) which shows that formation of uniform granular structure and topographic changes in each respective thin film. Spectroscopic characterization was done by FTIR spectroscopy. The FT-IR study revealed the formation of PANI/POT/Poly(Aniline co O-Toluidine) with a absorption band are reported. For structural information done by X-ray diffraction(XRD) Characterization.

Tribological characterization of TiN coatings prepared by magnetron sputtering

NASA Astrophysics Data System (ADS)

Makwana, Nishant S.; Chauhan, Kamlesh V.; Sonera, Akshay L.; Chauhan, Dharmesh B.; Dave, Divyeshkumar P.; Rawal, Sushant K.

2018-05-01

Titanium nitride (TiN) coating deposited on aluminium and brass pin substrates using RF reactive magnetron sputtering. The structural properties and surface morphology were characterized by X-ray diffraction (XRD), atomic force microscope (AFM) and field emission scanning electron microscope (FE-SEM). There was formation of (101) Ti2N, (110) TiN2 and (102) TiN0.30 peaks at 3.5Pa, 2Pa and 1.25Pa sputtering pressure respectively. The tribological properties of coating were inspected using pin on disc tribometer equipment. It was observed that TiN coated aluminium and brass pins demonstrated improved wear resistance than uncoated aluminium and brass pins.

Highly dispersible diamond nanoparticles for pretreatment of diamond films on Si substrate

NASA Astrophysics Data System (ADS)

Zhao, Shenjie; Huang, Jian; Zhou, Xinyu; Ren, Bing; Tang, Ke; Xi, Yifan; Wang, Lin; Wang, Linjun; Lu, Yicheng

2018-03-01

High quality diamond film on Si substrate was synthesized by coating diamond nanoparticles prepared by polyglycerol grafting (ND-PG) dispersion as pre-treatment method. Transmission electron microscope indicates that ND-PG is much more dispersible than untreated nanoparticles in organic solvents. The surface morphology was characterized by scanning electron microscope while atomic force microscope was conducted to measure the surface roughness. Microstructure properties were carried out by Raman spectroscopy and X-ray diffraction. The results revealed an increase in nucleation density, an acceleration of growth rate and an improvement of film crystalline quality by using spin-coating ND-PG pretreatment.

Swift heavy ion irradiation studies of GdFeO3 orthoferrite thin films

NASA Astrophysics Data System (ADS)

Kaur, Pawanpreet; Pandit, Rabia; Sharma, K. K.; Kumar, Ravi

2018-04-01

Thin films of GdFeO3, orthoferrite have been grown on MgO (001) substrate by pulsed laser deposition technique (PLD) to investigate the effect of swift heavy ion irradiation on their structural and magnetic properties. Thin films were irradiated with 200 MeV Ag15+ ions with fluence of 1×1011ions/cm2. The results of X-ray diffraction, atomic force microscopy and vibrating sample magnetometer characterization techniques are found to be different for the irradiated film from that of the pristine sample. The modifications in the irradiated samples are explained in terms of the ion-induced disorder.

Synthesis of nanocrystalline ZnO thin films by electron beam evaporation

NASA Astrophysics Data System (ADS)

Kondkar, V.; Rukade, D.; Bhattacharyya, V.

2018-05-01

Nanocrystalline ZnO thin films have potential for applications in variety of optoelectronic devices. In the present study, nanocrystalline thin films of ZnO are grown on fused silica substrate using electron beam (e-beam) evaporation technique. Phase identification is carried out using Glancing angle X-ray diffraction (GAXRD) and Raman spectroscopy. Ultraviolet-Visible (UV-Vis) spectroscopic analysis is carried out to calculate energy band gap of the ZnO film. Surface morphology of the film is investigated using atomic force microscopy (AFM) and field emission scanning electron microscopy (FESEM). Highly quality nanocrystalline thin films of hexagonal wurtzite ZnO are synthesized using e-beam evaporation technique.

Thin films deposited by femtosecond pulsed laser ablation of tungsten carbide

NASA Astrophysics Data System (ADS)

De Bonis, A.; Teghil, R.; Santagata, A.; Galasso, A.; Rau, J. V.

2012-09-01

Ultra-short Pulsed Laser Deposition has been applied to the production of thin films from a tungsten carbide target. The gaseous phase obtained by the laser ablation shows a very weak primary plume, in contrast with a very strong secondary one. The deposited films, investigated by Scanning Electron Microscopy, Atomic Force Microscopy, X-Ray Photoelectron Spectroscopy and X-Ray Diffraction, present a mixture of WC and other phases with lower carbon content. All films are amorphous, independently from the substrate temperature. The characteristics of the deposits have been explained in terms of thermal evaporation and cooling rate of molten particles ejected from the target.

Synthesis of Cu-W nanocomposite by high-energy ball milling.

PubMed

Venugopal, T; Rao, K Prasad; Murty, B S

2007-07-01

The Cu-W bulk nanocomposites of different compositions were successfully synthesized by high-energy ball milling of elemental powders. The nanocrystalline nature of the Cu-W composite powder is confirmed by X-ray diffraction analysis, transmission electron microscopy, and atomic force microscopy. The Cu-W nanocomposite powder could be sintered at 300-400 degrees C below the sintering temperature of the un-milled Cu-W powders. The Cu-W nanocomposites showed superior densification and hardness than that of un-milled Cu-W composites. The nanocomposites also have three times higher hardness to resistivity ratio in comparison to Oxygen free high conductivity copper.

Delta-doping optimization for high quality p-type GaN

NASA Astrophysics Data System (ADS)

Bayram, C.; Pau, J. L.; McClintock, R.; Razeghi, M.

2008-10-01

Delta (δ -) doping is studied in order to achieve high quality p-type GaN. Atomic force microscopy, x-ray diffraction, photoluminescence, and Hall measurements are performed on the samples to optimize the δ-doping characteristics. The effect of annealing on the electrical, optical, and structural quality is also investigated for different δ-doping parameters. Optimized pulsing conditions result in layers with hole concentrations near 1018 cm-3 and superior crystal quality compared to conventional p-GaN. This material improvement is achieved thanks to the reduction in the Mg activation energy and self-compensation effects in δ-doped p-GaN.

Effect of in-situ bonding system and surface modification of montmorillonite on the properties of butyl rubber/MMT composites

NASA Astrophysics Data System (ADS)

Halim, S. F.; Lawandy, S. N.; Nour, M. A.

2012-07-01

Isobutylene-isoprene rubber (IIR)/nanoclay composites were prepared by solution intercalation method. Cloisite Na+ nanoclays and organo-modified montmorillonite (OMT) Cloisite 10 A,.15 A and 20 A were used in this study. The effect of In-situ bonding system HRH (hexametylene tetramine: resorcinol: hydrated silica) on the dispersion of used nanoclays in the rubber matrix were examined by X-ray diffraction and atomic force microscopy (AFM). Characterization of the prepared composites was performed by studying the rheometeric and mechanical properties. The burning out behavior of the nanocomposites with and without the bonding system was also measured.

Image processing for grazing incidence fast atom diffraction

NASA Astrophysics Data System (ADS)

Debiossac, Maxime; Roncin, Philippe

2016-09-01

Grazing incidence fast atom diffraction (GIFAD, or FAD) has developed as a surface sensitive technique. Compared with thermal energies helium diffraction (TEAS or HAS), GIFAD is less sensitive to thermal decoherence but also more demanding in terms of surface coherence, the mean distance between defects. Such high quality surfaces can be obtained from freshly cleaved crystals or in a molecular beam epitaxy (MBE) chamber where a GIFAD setup has been installed allowing in situ operation. Based on recent publications by Atkinson et al. (2014) and Debiossac et al. (2014), the paper describes in detail the basic steps needed to measure the relative intensities of the diffraction spots. Care is taken to outline the underlying physical assumptions.

Coherent X-ray diffraction from collagenous soft tissues

PubMed Central

Berenguer de la Cuesta, Felisa; Wenger, Marco P. E.; Bean, Richard J.; Bozec, Laurent; Horton, Michael A.; Robinson, Ian K.

2009-01-01

Coherent X-ray diffraction has been applied in the imaging of inorganic materials with great success. However, its application to biological specimens has been limited to some notable exceptions, due to the induced radiation damage and the extended nature of biological samples, the last limiting the application of most part of the phasing algorithms. X-ray ptychography, still under development, is a good candidate to overcome such difficulties and become a powerful imaging method for biology. We describe herein the feasibility of applying ptychography to the imaging of biological specimens, in particular collagen rich samples. We report here speckles in diffraction patterns from soft animal tissue, obtained with an optimized small angle X-ray setup that exploits the natural coherence of the beam. By phasing these patterns, dark field images of collagen within tendon, skin, bone, or cornea will eventually be obtained with a resolution of 60–70 nm. We present simulations of the contrast mechanism in collagen based on atomic force microscope images of the samples. Simulations confirmed the ‘speckled’ nature of the obtained diffraction patterns. Once inverted, the patterns will show the disposition and orientation of the fibers within the tissue, by enhancing the phase contrast between protein and no protein regions of the sample. Our work affords the application of the most innovative coherent X-ray diffraction tools to the study of biological specimens, and this approach will have a significant impact in biology and medicine because it overcomes many of the limits of current microscopy techniques. PMID:19706395

Coherent X-ray diffraction from collagenous soft tissues.

PubMed

Berenguer de la Cuesta, Felisa; Wenger, Marco P E; Bean, Richard J; Bozec, Laurent; Horton, Michael A; Robinson, Ian K

2009-09-08

Coherent X-ray diffraction has been applied in the imaging of inorganic materials with great success. However, its application to biological specimens has been limited to some notable exceptions, due to the induced radiation damage and the extended nature of biological samples, the last limiting the application of most part of the phasing algorithms. X-ray ptychography, still under development, is a good candidate to overcome such difficulties and become a powerful imaging method for biology. We describe herein the feasibility of applying ptychography to the imaging of biological specimens, in particular collagen rich samples. We report here speckles in diffraction patterns from soft animal tissue, obtained with an optimized small angle X-ray setup that exploits the natural coherence of the beam. By phasing these patterns, dark field images of collagen within tendon, skin, bone, or cornea will eventually be obtained with a resolution of 60-70 nm. We present simulations of the contrast mechanism in collagen based on atomic force microscope images of the samples. Simulations confirmed the 'speckled' nature of the obtained diffraction patterns. Once inverted, the patterns will show the disposition and orientation of the fibers within the tissue, by enhancing the phase contrast between protein and no protein regions of the sample. Our work affords the application of the most innovative coherent X-ray diffraction tools to the study of biological specimens, and this approach will have a significant impact in biology and medicine because it overcomes many of the limits of current microscopy techniques.

Spectroscopic imaging, diffraction, and holography with x-ray photoemission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1992-02-01

X-ray probes are capable of determining the spatial structure of an atom in a specific chemical state, over length scales from about a micron all the way down to atomic resolution. Examples of these probes include photoemission microscopy, energy-dependent photoemission diffraction, photoelectron holography, and X-ray absorption microspectroscopy. Although the method of image formation, chemical-state sensitivity, and length scales can be very different, these X-ray techniques share a common goal of combining a capability for structure determination with chemical-state specificity. This workshop will address recent advances in holographic, diffraction, and direct imaging techniques using X-ray photoemission on both theoretical and experimentalmore » fronts. A particular emphasis will be on novel structure determinations with atomic resolution using photoelectrons.« less

Structure of Se-Te glasses studied using neutron, X-ray diffraction and reverse Monte Carlo modelling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Itoh, Keiji, E-mail: itoh@okayama-u.ac.jp; Research Reactor Institute, Kyoto University, Kumatori, Osaka 590-0494

Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se{sub 100-x}Te{sub x} bulk glasses with x=10, 20, 30 and 40. The coordination numbers obtained from the diffraction results demonstrate that Se and Te atoms are twofold coordinated and the glass structure is formed by the chain network. The three-dimensional structure model for Se{sub 60}Te{sub 40} glass obtained by using reverse Monte Carlo modelling shows that the alternating arrangements of Se and Te atoms compose the major part of the chain clusters but several other fragments such as Se{sub n} chains and Te-Te dimers are also present in largemore » numbers. The chain clusters have geometrically disordered forms and the interchain atomic order is different from those in the crystal structures of trigonal Se and trigonal Te. - Graphical abstract: Coordination environment in Se{sub 60}Te{sub 40} glass.« less

Tip localization of an atomic force microscope in transmission microscopy with nanoscale precision

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baumann, Fabian; Pippig, Diana A., E-mail: diana.pippig@physik.uni-muenchen.de; Gaub, Hermann E.

Since the atomic force microscope (AFM) has evolved into a general purpose platform for mechanical experiments at the nanoscale, the need for a simple and generally applicable localization of the AFM cantilever in the reference frame of an optical microscope has grown. Molecular manipulations like in single molecule cut and paste or force spectroscopy as well as tip mediated nanolithography are prominent examples for the broad variety of applications implemented to date. In contrast to the different kinds of superresolution microscopy where fluorescence is used to localize the emitter, we, here, employ the absorbance of the tip to localize itsmore » position in transmission microscopy. We show that in a low aperture illumination, the tip causes a significant reduction of the intensity in the image plane of the microscope objective when it is closer than a few hundred nm. By independently varying the z-position of the sample slide, we could verify that this diffraction limited image of the tip is not caused by a near field effect but is rather caused by the absorbance of the transmitted light in the low apex needle-like tip. We localized the centroid position of this tip image with a precision of better than 6 nm and used it in a feedback loop to position the tip into nano-apertures of 110 nm radius. Single-molecule force spectroscopy traces on the unfolding of individual green fluorescent proteins within the nano-apertures showed that their center positions were repeatedly approached with very high fidelity leaving the specific handle chemistry on the tip’s surface unimpaired.« less

Deposition And Characterization of (Ti,Zr)N Thin Films Grown Through PAPVD By The Pulsed Arc Technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marulanda, D. M.; Trujillo, O.; Devia, A.

The Plasma Assisted Physic Vapor Deposition (PAPVD) by the pulsed arc technique has been used for deposition of Titanium Zirconium Nitride (Ti,Zr)N coatings, using a segmented target of TiZr. The deposition was performed in a vacuum chamber with two faced electrodes (target and substrate) using nitrogen as working gas, and a power-controlled source used to produce the arc discharges. Films were deposited on stainless steel 304, and they were characterized using the X-Ray Photoelectron Spectroscopy (XPS), X-Ray Diffraction (XRD), Energy Dispersion Spectroscopy (EDS) and Scanning Probe Microscopy (SPM) techniques. The XRD patterns show different planes in which the film grows.more » Through SPM, using Atomic Force Microscopy (AFM) and Lateral Force Microscopy (LFM) modes, a nanotribologic study of the thin film was made, determining hardness and friction coefficient.« less

The effects of viscoelastic polymer substrates on adult stem cell differentiation

NASA Astrophysics Data System (ADS)

Chang, Chungchueh; Fields, Adam; Ramek, Alex; Jurukovski, Vladimir; Simon, Marcia; Rafailovich, Miriam

2009-03-01

Dental Pulp Stem Cells (DPSCs) are known to differentiate in either bone, dentine, or nerve tissue by different environment signals. In this study, we have determined whether differentiation could only through modification of the substrate mechanics. Atomic Force Microscopy (AFM) on Shear Modulation Force Microscopy (SMFM) mode indicated that the spun-cast polybutadiene (PB) thin films could be used to provide different stiffness substrates by changing the thicknesses of thin films. DPSCs were then plated on these substrates and cultured in standard media. After 28 days incubation, Lasar Scanning Confocal Microscopy (LSCM) with mercury lamp indicated that the crystals were observed only on hard surfaces. The Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray analysis (EDX analysis) indicated that the crystals are calcium phosphates. The Glancing Incidence Diffraction (GID) was also used to determine the structure of crystals. These results indicate that DPSCs could be differentiated into osteoblasts by mechanical stimuli from substrate mechanics.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

PubMed

Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

2014-09-01

High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

Microscopic modulation of mechanical properties in transparent insect wings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arora, Ashima; Kumar, Pramod; Bhagavathi, Jithin

We report on the measurement of local friction and adhesion of transparent insect wings using an atomic force microscope cantilever down to nanometre length scales. We observe that the wing-surface is decorated with 10 μm long and 2 μm wide islands that have higher topographic height. The friction on the islands is two orders of magnitude higher than the back-ground while the adhesion on the islands is smaller. Furthermore, the high islands are decorated with ordered nano-wire-like structures while the background is full of randomly distributed granular nano-particles. Coherent optical diffraction through the wings produce a stable diffraction pattern revealing a quasi-periodicmore » organization of the high islands over the entire wing. This suggests a long-range order in the modulation of friction and adhesion which is directly correlated with the topography. The measurements unravel novel functional design of complex wing surface and could find application in miniature biomimetic devices.« less

Effect Of Chromium Underlayer On The Properties Of Nano-Crystalline Diamond Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garratt, Elias; AlFaify, Salem; Yoshitake, T.

2013-01-11

This paper investigated the effect of chromium underlayer on the structure, microstructure and composition of the nano-crystalline diamond films. Nano-crystalline diamond thin films were deposited at high temperature in microwave-induced plasma diluted with nitrogen, on silicon substrate with a thin film of chromium as an underlayer. The composition, structure and microstructure of the deposited layers were analyzed using non-Rutherford Backscattering Spectrometry, Raman Spectroscopy, Near-Edge X-Ray Absorption Fine Structure, X-ray Diffraction and Atomic Force Microscopy. Nanoindentation studies showed that the films deposited on chromium underlayer have higher hardness values compared to those deposited on silicon without an underlayer. Diamond and graphiticmore » phases of the films evaluated by x-ray and optical spectroscopic analysis determined consistency between sp2 and sp3 phases of carbon in chromium sample to that of diamond grown on silicon. Diffusion of chromium was observed using ion beam analysis which was correlated with the formation of chromium complexes by x-ray diffraction.« less

Interface electronic structure and morphology of 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on Au film

NASA Astrophysics Data System (ADS)

Wang, Shitan; Niu, Dongmei; Lyu, Lu; Huang, Yingbao; Wei, Xuhui; Wang, Can; Xie, Haipeng; Gao, Yongli

2017-09-01

The interfacial electronic structure and morphology of 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene(C8-BTBT) on polycrystalline Au film was investigated with photoemission spectroscopy (PES), atomic force microscopy (AFM) and grazing incidence X-ray diffraction (GIXRD). The transport barriers of holes and electrons at the interface are 1.72 eV and 2.12 eV, respectively, from the UPS measurement. There is no chemical reaction of C8-BTBT with Au from the XPS investigation of core levels Au 4f, C 1s and S 2p. The upmost molecules adopt a standing up configuration deduced from the diffraction peaks in GIXRD and the step height in AFM. Increasing order of the upright orientation of C8-BTBT molecules with film growth result in decreasing work function of the C8-BTBT thin film by forming an outward pointing dipole layer with the ordered end Csbnd H bonds.

Formation of Porous Germanium Layers by Silver-Ion Implantation

NASA Astrophysics Data System (ADS)

Stepanov, A. L.; Vorob'ev, V. V.; Nuzhdin, V. I.; Valeev, V. F.; Osin, Yu. N.

2018-04-01

We propose a method for the formation of porous germanium ( P-Ge) layers containing silver nanoparticles by means of high-dose implantation of low-energy Ag+ ions into single-crystalline germanium ( c-Ge). This is demonstrated by implantation of 30-keV Ag+ ions into a polished c-Ge plate to a dose of 1.5 × 1017 ion/cm2 at an ion beam-current density of 5 μA/cm2. Examination by high-resolution scanning electron microscopy (SEM), atomic-force microscopy (AFM), X-ray diffraction (XRD), energy-dispersive X-ray (EDX) microanalysis, and reflection high-energy electron diffraction (RHEED) showed that the implantation of silver ions into c-Ge surface led to the formation of a P-Ge layer with spongy structure comprising a network of interwoven nanofibers with an average diameter of ˜10-20 nm Ag nanoparticles on the ends of fibers. It is also established that the formation of pores during Ag+ ion implantation is accompanied by effective sputtering of the Ge surface.

Effect of chromium underlayer on the properties of nano-crystalline diamond films

NASA Astrophysics Data System (ADS)

Garratt, E.; AlFaify, S.; Yoshitake, T.; Katamune, Y.; Bowden, M.; Nandasiri, M.; Ghantasala, M.; Mancini, D. C.; Thevuthasan, S.; Kayani, A.

2013-01-01

This paper investigated the effect of chromium underlayer on the structure, microstructure, and composition of the nano-crystalline diamond films. Nano-crystalline diamond thin films were deposited at high temperature in microwave-induced plasma diluted with nitrogen, on single crystal silicon substrate with a thin film of chromium as an underlayer. Characterization of the film was implemented using non-Rutherford backscattering spectrometry, Raman spectroscopy, near-edge x-ray absorption fine structure, x-ray diffraction, and atomic force microscopy. Nanoindentation studies showed that the films deposited on chromium underlayer have higher hardness values compared to those deposited on silicon without an underlayer. Diamond and graphitic phases of the films evaluated by x-ray and optical spectroscopic analyses determined consistency between the sp2 and sp3 phases of carbon in chromium sample to that of diamond grown on silicon. Diffusion of chromium was observed using ion beam analysis which was correlated with the formation of chromium complexes by x-ray diffraction.

Statistical Nature of Atomic Disorder in Irradiated Crystals.

PubMed

Boulle, A; Debelle, A

2016-06-17

Atomic disorder in irradiated materials is investigated by means of x-ray diffraction, using cubic SiC single crystals as a model material. It is shown that, besides the determination of depth-resolved strain and damage profiles, x-ray diffraction can be efficiently used to determine the probability density function (PDF) of the atomic displacements within the crystal. This task is achieved by analyzing the diffraction-order dependence of the damage profiles. We thereby demonstrate that atomic displacements undergo Lévy flights, with a displacement PDF exhibiting heavy tails [with a tail index in the γ=0.73-0.37 range, i.e., far from the commonly assumed Gaussian case (γ=2)]. It is further demonstrated that these heavy tails are crucial to account for the amorphization kinetics in SiC. From the retrieved displacement PDFs we introduce a dimensionless parameter f_{D}^{XRD} to quantify the disordering. f_{D}^{XRD} is found to be consistent with both independent measurements using ion channeling and with molecular dynamics calculations.

Statistical Nature of Atomic Disorder in Irradiated Crystals

NASA Astrophysics Data System (ADS)

Boulle, A.; Debelle, A.

2016-06-01

Atomic disorder in irradiated materials is investigated by means of x-ray diffraction, using cubic SiC single crystals as a model material. It is shown that, besides the determination of depth-resolved strain and damage profiles, x-ray diffraction can be efficiently used to determine the probability density function (PDF) of the atomic displacements within the crystal. This task is achieved by analyzing the diffraction-order dependence of the damage profiles. We thereby demonstrate that atomic displacements undergo Lévy flights, with a displacement PDF exhibiting heavy tails [with a tail index in the γ =0.73 - 0.37 range, i.e., far from the commonly assumed Gaussian case (γ =2 )]. It is further demonstrated that these heavy tails are crucial to account for the amorphization kinetics in SiC. From the retrieved displacement PDFs we introduce a dimensionless parameter fDXRD to quantify the disordering. fDXRD is found to be consistent with both independent measurements using ion channeling and with molecular dynamics calculations.

In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Young, Matthias J.; Bedford, Nicholas M.; Jiang, Naisheng

The ability to generate new electrochemically active materials for energy generation and storage with improved properties will likely be derived from an understanding of atomic-scale structure/function relationships during electrochemical events. Here, the design and implementation of a new capillary electrochemical cell designed specifically forin situhigh-energy X-ray diffraction measurements is described. By increasing the amount of electrochemically active material in the X-ray path while implementing low-Zcell materials with anisotropic scattering profiles, an order of magnitude enhancement in diffracted X-ray signal over traditional cell geometries for multiple electrochemically active materials is demonstrated. This signal improvement is crucial for high-energy X-ray diffraction measurementsmore » and subsequent Fourier transformation into atomic pair distribution functions for atomic-scale structural analysis. As an example, clear structural changes in LiCoO 2under reductive and oxidative conditions using the capillary cell are demonstrated, which agree with prior studies. Accurate modeling of the LiCoO 2diffraction data using reverse Monte Carlo simulations further verifies accurate background subtraction and strong signal from the electrochemically active material, enabled by the capillary working electrode geometry.« less

Interplay between Switching Driven by the Tunneling Current and Atomic Force of a Bistable Four-Atom Si Quantum Dot.

PubMed

Yamazaki, Shiro; Maeda, Keisuke; Sugimoto, Yoshiaki; Abe, Masayuki; Zobač, Vladimír; Pou, Pablo; Rodrigo, Lucia; Mutombo, Pingo; Pérez, Ruben; Jelínek, Pavel; Morita, Seizo

2015-07-08

We assemble bistable silicon quantum dots consisting of four buckled atoms (Si4-QD) using atom manipulation. We demonstrate two competing atom switching mechanisms, downward switching induced by tunneling current of scanning tunneling microscopy (STM) and opposite upward switching induced by atomic force of atomic force microscopy (AFM). Simultaneous application of competing current and force allows us to tune switching direction continuously. Assembly of the few-atom Si-QDs and controlling their states using versatile combined AFM/STM will contribute to further miniaturization of nanodevices.

Development and calibration of mirrors and gratings for the Soft X-ray materials science beamline at the Linac Coherent Light Source free-electron laser

DOE PAGES

Soufli, Regina; Fernandez-Perea, Monica; Baker, Sherry L.; ...

2012-04-18

This article discusses the development and calibration of the x-ray reflective and diffractive elements for the Soft X-ray Materials Science (SXR) beamline of the Linac Coherent Light Source (LCLS) free-electron laser (FEL), designed for operation in the 500 – 2000 eV region. The surface topography of three Si mirror substrates and two Si diffraction grating substrates was examined by atomic force microscopy (AFM) and optical profilometry. The figure of the mirror substrates was also verified via surface slope measurements with a long trace profiler. A boron carbide (B 4C) coating especially optimized for the LCLS FEL conditions was deposited onmore » all SXR mirrors and gratings. Coating thickness uniformity of 0.14 nm root mean square (rms) across clear apertures extending to 205 mm length was demonstrated for all elements, as required to preserve the coherent wavefront of the LCLS source. The reflective performance of the mirrors and the diffraction efficiency of the gratings were calibrated at beamline 6.3.2 at the Advanced Light Source synchrotron. To verify the integrity of the nanometer-scale grating structure, the grating topography was examined by AFM before and after coating. This is to our knowledge the first time B 4C-coated diffraction gratings are demonstrated for operation in the soft x-ray region.« less

Near-Resonant Imaging of Trapped Cold Atomic Samples

PubMed Central

You, L.; Lewenstein, Maciej

1996-01-01

We study the formation of diffraction patterns in the near-resonant imaging of trapped cold atomic samples. We show that the spatial imaging can provide detailed information on the trapped atomic clouds. PMID:27805110

Effect of intrinsic and extrinsic factors on the simulated D-band length of type I collagen.

PubMed

Varma, Sameer; Botlani, Mohsen; Hammond, Jeff R; Scott, H Larry; Orgel, Joseph P R O; Schieber, Jay D

2015-10-01

A signature feature of collagen is its axial periodicity visible in TEM as alternating dark and light bands. In mature, type I collagen, this repeating unit, D, is 67 nm long. This periodicity reflects an underlying packing of constituent triple-helix polypeptide monomers wherein the dark bands represent gaps between axially adjacent monomers. This organization is visible distinctly in the microfibrillar model of collagen obtained from fiber diffraction. However, to date, no atomistic simulations of this diffraction model under zero-stress conditions have reported a preservation of this structural feature. Such a demonstration is important as it provides the baseline to infer response functions of physiological stimuli. In contrast, simulations predict a considerable shrinkage of the D-band (11-19%). Here we evaluate systemically the effect of several factors on D-band shrinkage. Using force fields employed in previous studies we find that irrespective of the temperature/pressure coupling algorithms, assumed salt concentration or hydration level, and whether or not the monomers are cross-linked, the D-band shrinks considerably. This shrinkage is associated with the bending and widening of individual monomers, but employing a force field whose backbone dihedral energy landscape matches more closely with our computed CCSD(T) values produces a small D-band shrinkage of < 3%. Since this force field also performs better against other experimental data, it appears that the large shrinkage observed in earlier simulations is a force-field artifact. The residual shrinkage could be due to the absence of certain atomic-level details, such as glycosylation sites, for which we do not yet have suitable data. © 2015 Wiley Periodicals, Inc.

Structure, morphology and Raman and optical spectroscopic analysis of In1-xCuxP thin films grown by MOCVD technique for solar cell applications

NASA Astrophysics Data System (ADS)

Alshahrie, Ahmed; Juodkazis, S.; Al-Ghamdi, A. A.; Hafez, M.; Bronstein, L. M.

2017-10-01

Nanocrystalline In1-xCuxP thin films (0 ≤ x ≤ 0.5) have been deposited on quartz substrates by a Metal-Organic Chemical Vapor Deposition (MOCVD) technique. The effect of the copper ion content on the structural crystal lattice, morphology and optical behavior of the InP thin films was assessed using X-ray diffraction, scanning electron microscopy, atomic force microscopy, Raman spectroscopy and spectrophotometry. All films exhibited a crystalline cubic zinc blende structure, inferring the solubility of the Cu atoms in the InP crystal structure. The XRD patterns demonstrated that the inclusion of Cu atoms into the InP films forced the nanoparticles in the films to grow along the (1 1 1) direction. The AFM topography showed that the Cu ions reduce the surface roughness of deposited films. The Raman spectra of the deposited films contain the first and second order anti-stoke ΓTO, ΓLO, ΧLO + ΧTO, 2ΓTO, and ΓLO + ΓTO bands which are characteristic of the InP crystalline structure. The intensities of these bands decreased with increasing the content of the Cu atoms in the InP crystals implying the creation of a stacking fault density in the InP crystal structure. The In1-xCuxP thin films have shown high optical transparency of 90%. An increase of the optical band gap from 1.38 eV to 1.6 eV was assigned to the increase of the amount of Cu ions in the InP films. The In0.5Cu0.5P thin film exhibited remarkable optical conductivity with very low dissipation factor which makes it a promising buffer window for solar energy applications.

Irradiation of amorphous Ta42Si13N45 film with a femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Romano, V.; Meier, M.; Theodore, N. D.; Marble, D. K.; Nicolet, M.-A.

2011-07-01

Films of 260 nm thickness, with atomic composition Ta42Si13N45, on 4″ silicon wafers, have been irradiated in air with single laser pulses of 200 femtoseconds duration and 800 nm wave length. As sputter-deposited, the films are structurally amorphous. A laterally truncated Gaussian beam with a near-uniform fluence of ˜0.6 J/cm2 incident normally on such a film ablates 23 nm of the film. Cross-sectional transmission electron micrographs show that the surface of the remaining film is smooth and flat on a long-range scale, but contains densely distributed sharp nanoprotrusions that sometimes surpass the height of the original surface. Dark field micrographs of the remaining material show no nanograins. Neither does glancing angle X-ray diffraction with a beam illuminating many diffraction spots. By all evidence, the remaining film remains amorphous after the pulsed femtosecond irradiation. The same single pulse, but with an enhanced and slightly peaked fluence profile, creates a spot with flat peripheral terraces whose lateral extents shrink with depth, as scanning electron and atomic force micrographs revealed. Comparison of the various figures suggests that the sharp nanoprotrusions result from an ejection of material by brittle fraction and spallation, not from ablation by direct beam-solid interaction. Conditions under which spallation should dominate over ablation are discussed.

An atom interferometer inside a hollow-core photonic crystal fiber

PubMed Central

Xin, Mingjie; Leong, Wui Seng; Chen, Zilong; Lan, Shau-Yu

2018-01-01

Coherent interactions between electromagnetic and matter waves lie at the heart of quantum science and technology. However, the diffraction nature of light has limited the scalability of many atom-light–based quantum systems. We use the optical fields in a hollow-core photonic crystal fiber to spatially split, reflect, and recombine a coherent superposition state of free-falling 85Rb atoms to realize an inertia-sensitive atom interferometer. The interferometer operates over a diffraction-free distance, and the contrasts and phase shifts at different distances agree within one standard error. The integration of phase coherent photonic and quantum systems here shows great promise to advance the capability of atom interferometers in the field of precision measurement and quantum sensing with miniature design of apparatus and high efficiency of laser power consumption. PMID:29372180

Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

2015-12-01

The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

Diffracted field distributions from the HE11 mode in a hollow optical fibre for an atomic funnel

NASA Astrophysics Data System (ADS)

Ni, Yun; Liu, Nanchun; Yin, Jianping

2003-06-01

The diffracted near field distribution from an LP01 mode in a hollow optical fibre was recently calculated using a scalar model based on the weakly waveguiding approximation (Yoo et al 1999 J. Opt. B: Quantum Semiclass. Opt. 1 364). It showed a dominant Gaussian-like distribution with an increased axial intensity in the central region (not a doughnut-like distribution), so the diffracted output beam from the hollow fibre cannot be used to form an atomic funnel. Using exact solutions of the Maxwell equations based on a vector model, however, we calculate the electric field and intensity distributions of the HE11 mode in the same hollow fibre and study the diffracted near- and far-field distributions of the HE11-mode output beam under the Fresnel approximation. We analyse and compare the differences between the output beams from the HE11 and LP01 modes. Our study shows that both the near- and far-field intensity distributions of the HE11-mode output beam are doughnut-like and can be used to form a simple atomic funnel. However, it is not suitable to use the weakly waveguiding approximation to calculate the diffracted near-field distribution of the hollow fibre due to the greater refractive-index difference between the hollow region (n0 = 1) and the core (n1 = 1.45 or 1.5). Finally, the 3D intensity distribution of the HE11-mode output beam is modelled and the corresponding optical potentials for cold atoms are calculated. Some potential applications of the HE11-mode output beam in an atomic guide and funnel are briefly discussed.

Clifford G. Shull, Neutron Diffraction, Hydrogen Atoms, and Neutron

Science.gov Websites

Analysis of NaH and NaD, DOE Technical Report, April 1947 The Diffraction of Neutrons by Crystalline Powders; DOE Technical Report; 1948 Neutron Diffraction Studies, DOE Technical Report, 1948 Laue Structure of Thorium and Zirconium Dihydrides by X-ray and Neutron Diffraction, DOE Technical Report, April

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

2003-01-01

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Atom probe study of B2 order and A2 disorder of the FeCo matrix in an Fe-Co-Mo-alloy.

PubMed

Turk, C; Leitner, H; Schemmel, I; Clemens, H; Primig, S

2017-07-01

The physical and mechanical properties of intermetallic alloys can be tailored by controlling the degree of order of the solid solution by means of heat treatments. FeCo alloys with an appropriate composition exhibit an A2-disorder↔B2-order transition during continuous cooling from the disordered bcc region. The study of atomic order in intermetallic alloys by diffraction and its influence on the material properties is well established, however, investigating magnetic FeCo-based alloys by conventional methods such as X-ray diffraction is quite challenging. Thus, the imaging of ordered FeCo-nanostructures needs to be done with high resolution techniques. Transmission electron microscopy investigations of ordered FeCo domains are difficult, due to the chemical and physical similarity of Fe and Co atoms and the ferromagnetism of the samples. In this work it will be demonstrated, that the local atomic arrangement of ordered and disordered regions in an industrial Fe-Co-Mo alloy can be successfully imaged by atom probe measurements supported by field ion microscopy and transmission Kikuchi diffraction. Furthermore, a thorough atom probe parameter study will be presented and field evaporation artefacts as a function of crystallographic orientation in Fe-Co-samples will be discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Radiation damage free ghost diffraction with atomic resolution

DOE PAGES

Li, Zheng; Medvedev, Nikita; Chapman, Henry N.; ...

2017-12-21

The x-ray free electron lasers can enable diffractive structural determination of protein nanocrystals and single molecules that are too small and radiation-sensitive for conventional x-ray diffraction. However the electronic form factor may be modified during the ultrashort x-ray pulse due to photoionization and electron cascade caused by the intense x-ray pulse. For general x-ray imaging techniques, the minimization of the effects of radiation damage is of major concern to ensure reliable reconstruction of molecular structure. Here in this paper, we show that radiation damage free diffraction can be achieved with atomic spatial resolution by using x-ray parametric down-conversion and ghostmore » diffraction with entangled photons of x-ray and optical frequencies. We show that the formation of the diffraction patterns satisfies a condition analogous to the Bragg equation, with a resolution that can be as fine as the crystal lattice length scale of several Ångstrom. Since the samples are illuminated by low energy optical photons, they can be free of radiation damage.« less

Radiation damage free ghost diffraction with atomic resolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zheng; Medvedev, Nikita; Chapman, Henry N.

The x-ray free electron lasers can enable diffractive structural determination of protein nanocrystals and single molecules that are too small and radiation-sensitive for conventional x-ray diffraction. However the electronic form factor may be modified during the ultrashort x-ray pulse due to photoionization and electron cascade caused by the intense x-ray pulse. For general x-ray imaging techniques, the minimization of the effects of radiation damage is of major concern to ensure reliable reconstruction of molecular structure. Here in this paper, we show that radiation damage free diffraction can be achieved with atomic spatial resolution by using x-ray parametric down-conversion and ghostmore » diffraction with entangled photons of x-ray and optical frequencies. We show that the formation of the diffraction patterns satisfies a condition analogous to the Bragg equation, with a resolution that can be as fine as the crystal lattice length scale of several Ångstrom. Since the samples are illuminated by low energy optical photons, they can be free of radiation damage.« less

Controllable vacuum-induced diffraction of matter-wave superradiance using an all-optical dispersive cavity

NASA Astrophysics Data System (ADS)

Su, Shih-Wei; Lu, Zhen-Kai; Gou, Shih-Chuan; Liao, Wen-Te

2016-10-01

Cavity quantum electrodynamics (CQED) has played a central role in demonstrating the fundamental principles of the quantum world, and in particular those of atom-light interactions. Developing fast, dynamical and non-mechanical control over a CQED system is particularly desirable for controlling atomic dynamics and building future quantum networks at high speed. However conventional mirrors do not allow for such flexible and fast controls over their coupling to intracavity atoms mediated by photons. Here we theoretically investigate a novel all-optical CQED system composed of a binary Bose-Einstein condensate (BEC) sandwiched by two atomic ensembles. The highly tunable atomic dispersion of the CQED system enables the medium to act as a versatile, all-optically controlled atomic mirror that can be employed to manipulate the vacuum-induced diffraction of matter-wave superradiance. Our study illustrates a innovative all-optical element of atomtroics and sheds new light on controlling light-matter interactions.

STRUCTURE OF POTASSIUM HYDROGEN MALEATE BY NEUTRON DIFFRACTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, S.W.; Levy, H.A.

1958-10-01

The preliminary results of a neutron diffraction study are presented which confirm the existence in potassium hydrogen maleate of a short, strong, hydrogen bond and show the ion to be at least statistically symmetrical. The hydrogen is strongly linked to both neighboring oxygen atoms, and there is an existing mode of correlated motion of considerable amplitude in which the oxygen atoms are displaced but hydrogen is not. (J.R.D.)

Synthesis and the crystal and molecular structure of the germanium(IV) complex with propylene-1,3-diaminetetraacetic acid [Ge(Pdta)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sergienko, V. S., E-mail: sergienko@igic.ras.ru; Martsinko, E. E.; Seifullina, I. I.

2015-09-15

The germanium(IV) complex with propylene-1,3-diaminetetraacetic acid (H{sub 4}Pdta) is studied by elemental analysis, X-ray diffraction, thermogravimetry, and IR spectroscopy. The X-ray diffraction study reveals two crystallographically independent [Ge(Pdta)] molecules of similar structure. Both Ge atoms are octahedrally coordinated by four O atoms and two N atoms (at the cis positions) of the hexadentate pentachelate Pdta{sup 4–} ligand. An extended system of weak C—H···O hydrogen bonds connects complex molecules into a supramolecular 3D framework.

Synthesis and the crystal and molecular structure of the germanium(IV) complex with propylene-1,3-diaminetetraacetic acid [Ge( Pdta)

NASA Astrophysics Data System (ADS)

Sergienko, V. S.; Martsinko, E. E.; Seifullina, I. I.; Churakov, A. V.; Chebanenko, E. A.

2015-09-01

The germanium(IV) complex with propylene-1,3-diaminetetraacetic acid (H4 Pdta) is studied by elemental analysis, X-ray diffraction, thermogravimetry, and IR spectroscopy. The X-ray diffraction study reveals two crystallographically independent [Ge( Pdta)] molecules of similar structure. Both Ge atoms are octahedrally coordinated by four O atoms and two N atoms (at the cis positions) of the hexadentate pentachelate Pdta 4- ligand. An extended system of weak С—Н···О hydrogen bonds connects complex molecules into a supramolecular 3D framework.

Analysis of layer-by-layer thin-film oxide growth using RHEED and Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Adler, Eli; Sullivan, M. C.; Gutierrez-Llorente, Araceli; Joress, H.; Woll, A.; Brock, J. D.

2015-03-01

Reflection high energy electron diffraction (RHEED) is commonly used as an in situ analysis tool for layer-by-layer thin-film growth. Atomic force microscopy is an equally common ex situ tool for analysis of the film surface, providing visual evidence of the surface morphology. During growth, the RHEED intensity oscillates as the film surface changes in roughness. It is often assumed that the maxima of the RHEED oscillations signify a complete layer, however, the oscillations in oxide systems can be misleading. Thus, using only the RHEED maxima is insufficient. X-ray reflectivity can also be used to analyze growth, as the intensity oscillates in phase with the smoothness of the surface. Using x-ray reflectivity to determine the thin film layer deposition, we grew three films where the x-ray and RHEED oscillations were nearly exactly out of phase and halted deposition at different points in the growth. Pre-growth and post-growth AFM images emphasize the fact that the maxima in RHEED are not a justification for determining layer completion. Work conducted at the Cornell High Energy Synchrotron Source (CHESS) supported by NSF Awards DMR-1332208 and DMR-0936384 and the Cornell Center for Materials Research Shared Facilities are supported through DMR-1120296.

Unraveling protein catalysis through neutron diffraction

NASA Astrophysics Data System (ADS)

Myles, Dean

Neutron scattering and diffraction are exquisitely sensitive to the location, concentration and dynamics of hydrogen atoms in materials and provide a powerful tool for the characterization of structure-function and interfacial relationships in biological systems. Modern neutron scattering facilities offer access to a sophisticated, non-destructive suite of instruments for biophysical characterization that provide spatial and dynamic information spanning from Angstroms to microns and from picoseconds to microseconds, respectively. Applications range from atomic-resolution analysis of individual hydrogen atoms in enzymes, through to multi-scale analysis of hierarchical structures and assemblies in biological complexes, membranes and in living cells. Here we describe how the precise location of protein and water hydrogen atoms using neutron diffraction provides a more complete description of the atomic and electronic structures of proteins, enabling key questions concerning enzyme reaction mechanisms, molecular recognition and binding and protein-water interactions to be addressed. Current work is focused on understanding how molecular structure and dynamics control function in photosynthetic, cell signaling and DNA repair proteins. We will highlight recent studies that provide detailed understanding of the physiochemical mechanisms through which proteins recognize ligands and catalyze reactions, and help to define and understand the key principles involved.

Influence of dust and mud on the optical, chemical, and mechanical properties of a pv protective glass

NASA Astrophysics Data System (ADS)

Yilbas, Bekir Sami.; Ali, Haider; Khaled, Mazen M.; Al-Aqeeli, Nasser; Abu-Dheir, Numan; Varanasi, Kripa K.

2015-10-01

Recent developments in climate change have increased the frequency of dust storms in the Middle East. Dust storms significantly influence the performances of solar energy harvesting systems, particularly (photovoltaic) PV systems. The characteristics of the dust and the mud formed from this dust are examined using various analytical tools, including optical, scanning electron, and atomic force microscopies, X-ray diffraction, energy spectroscopy, and Fourier transform infrared spectroscopy. The adhesion, cohesion and frictional forces present during the removal of dry mud from the glass surface are determined using a microtribometer. Alkali and alkaline earth metal compounds in the dust dissolve in water to form a chemically active solution at the glass surface. This solution modifies the texture of the glass surface, thereby increasing the microhardness and decreasing the transmittance of the incident optical radiation. The force required to remove the dry mud from the glass surface is high due to the cohesive forces that result from the dried mud solution at the interface between the mud and the glass. The ability altering the characteristics of the glass surface could address the dust/mud-related limitations of protective surfaces and has implications for efficiency enhancements in solar energy systems.

Influence of dust and mud on the optical, chemical, and mechanical properties of a pv protective glass.

PubMed

Yilbas, Bekir Sami; Ali, Haider; Khaled, Mazen M; Al-Aqeeli, Nasser; Abu-Dheir, Numan; Varanasi, Kripa K

2015-10-30

Recent developments in climate change have increased the frequency of dust storms in the Middle East. Dust storms significantly influence the performances of solar energy harvesting systems, particularly (photovoltaic) PV systems. The characteristics of the dust and the mud formed from this dust are examined using various analytical tools, including optical, scanning electron, and atomic force microscopies, X-ray diffraction, energy spectroscopy, and Fourier transform infrared spectroscopy. The adhesion, cohesion and frictional forces present during the removal of dry mud from the glass surface are determined using a microtribometer. Alkali and alkaline earth metal compounds in the dust dissolve in water to form a chemically active solution at the glass surface. This solution modifies the texture of the glass surface, thereby increasing the microhardness and decreasing the transmittance of the incident optical radiation. The force required to remove the dry mud from the glass surface is high due to the cohesive forces that result from the dried mud solution at the interface between the mud and the glass. The ability altering the characteristics of the glass surface could address the dust/mud-related limitations of protective surfaces and has implications for efficiency enhancements in solar energy systems.

Effect of crystallographic orientation on the anodic formation of nanoscale pores/tubes in TiO 2 films

NASA Astrophysics Data System (ADS)

Kalantar-zadeh, K.; Sadek, A. Z.; Zheng, H.; Partridge, J. G.; McCulloch, D. G.; Li, Y. X.; Yu, X. F.; Wlodarski, W.

2009-10-01

Self-organized nanopores and nanotubes have been produced in thin films of titanium (Ti) prepared using filtered cathodic vacuum arc (FCVA), DC- and RF-sputter deposition systems. The anodization process was performed using a neutral electrolyte containing fluoride ions with an applied potential between 2 and 20 V (for clarity the results are only presented for 5 V). Scanning electron microscopy (SEM), atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques were used to characterise the films. It was found that the crystallographic orientation of the Ti films played a significant role in determining whether pores or tubes were formed during the anodic etching process.

Study of irradiation induced surface pattern and structural changes in Inconel 718 alloy

NASA Astrophysics Data System (ADS)

Wan, Hao; Si, Naichao; Zhao, Zhenjiang; Wang, Jian; Zhang, Yifei

2018-05-01

Helium ions irradiation induced surface pattern and structural changes of Inconel 718 alloy were studied with the combined utilization of atomic force microscopy (AFM), x-ray diffraction (XRD) and transmission electron microscopy (TEM). In addition, SRIM-2013 software was used to calculate the sputtering yield and detailed collision events. The result shows that, irradiation dose play an important role in altering the pattern of the surface. Enhanced irradiation aggravated the surface etching and increased the surface roughness. In ion irradiated layer, large amount of interstitials, vacancies and defect sinks were produced. Moreover, in samples with increasing dose irradiation, the dependence of interplanar spacing variation due to point defects clustering on sink density was discussed.

Zeta-potential and particle size studies of silver sulphide nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Vikash, E-mail: vikash@csr.res.in; Tarachand,; Ganesan, V.

Silver sulfide (Ag{sub 2}S) nanoparticles (NPs) were prepared successfully for the first time using diethylene glycol (DEG) as a surfactant. X-ray diffraction (XRD) data revealed single phase nature of the compound and energy-dispersive X-ray (EDX) confirmed its nominal composition. Their sizes were 43 nm from XRD, 50 nm from atomic force microscopy (AFM) and 19 nm & 213 nm from dynamic light scattering (DLS); their differences have been discussed. Autotitration study of zeta potential of these NPs in deionized water by DLS at different pH values confirmed an isoelectric point at pH = 5.14 and their very unstable nature in deionized water.

Magnesium-Aluminum-Zirconium Oxide Amorphous Ternary Composite: A Dense and Stable Optical Coating

NASA Technical Reports Server (NTRS)

Sahoo, N. K.; Shapiro, A. P.

1998-01-01

In the present work, the process parameter dependent optical and structural properties of MgO-Al(2)O(3)-ZrO(2) ternary mixed-composite material have been investigated. Optical properties were derived from spectrophotometric measurements. The surface morphology, grain size distributions, crystallographic phases and process dependent material composition of films have been investigated through the use of Atomic Force Microscopy (AFM), X-ray diffraction analysis and Energy Dispersive X- ray (EDX) analysis. EDX analysis made evident the correlation between the optical constants and the process dependent compositions in the films. It is possible to achieve environmentally stable amorphous films with high packing density under certain optimized process conditions.

Morphological characteristics of mechanochemically synthesized Fe/Ti composites

NASA Astrophysics Data System (ADS)

Grigor'eva, T. F.; Kovaleva, S. A.; Kiseleva, T. Yu.; Vosmerikov, S. V.; Devyatkina, E. T.; Pastukhov, E. A.; Lyakhov, N. Z.

2016-08-01

The joint mechanical activation of chemically interacting iron and titanium has been studied by X-ray diffraction and atomic force microscopy. It is shown that chemically interacting metals Fe and Ti do not form any intermetallic compounds or solid solutions upon intense mechanical activation in a high-energy planetary mill. The products of mechanical activation are Fe/Ti mechanocomposites, in which titanium is distributed over the iron grain surface. An increase in the mechanical activation time leads to the agglomeration of powders and the formation of particles with a wide size range (5-25 μm). The iron crystallite sizes and the level of microstresses are reduced, indicating a decrease in the particle strength.

Nickel tungstate (NiWO4) nanoparticles/graphene composites: preparation and photoelectrochemical applications

NASA Astrophysics Data System (ADS)

Hosseini, Seyyedamirhossein; Farsi, Hossein; Moghiminia, Shokufeh; Zubkov, Tykhon; Lightcap, Ian V.; Riley, Andrew; Peters, Dennis G.; Li, Zhihai

2018-05-01

Nickel tungstate/graphene composite was synthesized in various compositions with application of a hydrothermal method. Chemical composition and morphology of each sample was studied via application of x-ray diffraction and transmission electron microscopy techniques. In the continuous, a photosystem was obtained by deposition of composite sample on a fluorine-doped tin oxide electrode with application of electrophoretic method. Electrode morphology was studied by employment of atomic force microscopy and SEM techniques. Eventually, light conversion properties and involved mechanism of fabricated photosystem was studied with application of the Mott–Schottky method. Our results confirmed that the optimum ratio between graphene and nickel tungstate is in the regime of 1:1.

MgO-Al2O3-ZrO2 Amorphous Ternary Composite: A Dense and Stable Optical Coating

NASA Technical Reports Server (NTRS)

Shaoo, Naba K.; Shapiro, Alan P.

1998-01-01

The process-parameter-dependent optical and structural properties of MgO-Al2O3-ZrO2 ternary mixed-composite material were investigated. Optical properties were derived from spectrophotometric measurements. The surface morphology, grain size distributions, crystallographic phases, and process- dependent material composition of films were investigated through the use of atomic force microscopy, x-ray diffraction analysis, and energy-dispersive x-ray analysis. Energy-dispersive x-ray analysis made evident the correlation between the optical constants and the process-dependent compositions in the films. It is possible to achieve environmentally stable amorphous films with high packing density under certain optimized process conditions.

Fabrication of composite films containing zirconia and cationic polyelectrolytes.

PubMed

Pang, Xin; Zhitomirsky, Igor

2004-03-30

Composite films were prepared by electrophoretic deposition of poly(ethylenimine) or poly(allylamine hydrochloride) combined with cathodic precipitation of zirconia. Films of up to several micrometers thick were obtained on Ni, Pt, stainless-steel, graphite, and carbon-felt substrates. When the concentration of polyelectrolytes in solutions and the deposition time were varied, the amount of the deposited material and its composition can be varied. The electrochemical intercalation of yttria-stabilized zirconia particles into the composite films has been demonstrated. Obtained results pave the way for the electrodeposition of other polymer-ceramic composites. The deposits were studied by thermogravimetric analysis, X-ray diffraction analysis, scanning electron microscopy, and atomic force microscopy. The mechanisms of deposition are discussed.

Simple turbulence measurements with azopolymer thin films.

PubMed

Barillé, Regis; Pérez, Darío G; Morille, Yohann; Zielińska, Sonia; Ortyl, Ewelina

2013-04-01

A simple method to measure the influence on the laser beam propagation by a turbid medium is proposed. This measurement is based on the inscription of a surface relief grating (SRG) on an azopolymer thin film. The grating obtained with a single laser beam after propagation into a turbulent medium is perturbed and directly analyzed by a CCD camera through its diffraction pattern. Later, by scanning the surface pattern with an atomic force microscope, the inscribed SRG is analyzed with the Radon transform. This method has the advantage of using a single beam to remotely inscribe a grating detecting perturbations during the beam path. A method to evaluate the refractive index constant structure is developed.

Neutron and X-ray powder diffraction study of skutterudite thermoelectrics

DOE PAGES

Wang, H.; Kirkham, M. J.; Watkins, T. R.; ...

2016-02-17

N- and p-type filled-skutterudite materials prepared for thermoelectric power generation modules were analyzed by neutron diffraction at the POWGEN beam line of the Spallation Neutron Source (SNS) and X-ray diffraction (XRD). The skutterudite powders were processed by melt spinning, followed by ball milling and annealing. The n-type material consists of Ba–Yb–Co–Sb and the p-type material consists of Di–Fe–Ni–Sb or Di–Fe–Co–Sb (Di = didymium, an alloy of Pr and Nd). Powders for prototype module fabrication from General Motors and Marlow Industries were analyzed in this study. XRD and neutron diffraction studies confirm that both the n- and p-type materials have cubicmore » symmetry. Structural Rietveld refinements determined the lattice parameters and atomic parameters of the framework and filler atoms. The cage filling fraction was found to depend linearly on the lattice parameter, which in turn depends on the average framework atom size. Ultimately, this knowledge may allow the filling fraction of these skutterudite materials to be purposefully adjusted, thereby tuning the thermoelectric properties.« less

Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

PubMed

Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

2014-12-01

The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

PubMed Central

2015-01-01

Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile. PMID:26257838

Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Fuxiang; Tong, Yang; Jin, Ke

In order to study chemical complexity-induced lattice distortion in high-entropy alloys, the static Debye–Waller (D-W) factor of NiCoFeMnCr solid solution alloy is measured with low temperature neutron diffraction, ambient X-ray diffraction, and total scattering methods. Here, the static atomic displacement parameter of the multi-element component alloy at 0 K is 0.035–0.041 Å, which is obvious larger than that of element Ni (~0 Å). The atomic pair distance between individual atoms in the alloy investigated with extended X-ray absorption fine structure (EXAFS) measurements indicates that Mn has a slightly larger bond distance (~0.4%) with neighbor atoms than that of others.

Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy

DOE PAGES

Zhang, Fuxiang; Tong, Yang; Jin, Ke; ...

2018-06-16

In order to study chemical complexity-induced lattice distortion in high-entropy alloys, the static Debye–Waller (D-W) factor of NiCoFeMnCr solid solution alloy is measured with low temperature neutron diffraction, ambient X-ray diffraction, and total scattering methods. Here, the static atomic displacement parameter of the multi-element component alloy at 0 K is 0.035–0.041 Å, which is obvious larger than that of element Ni (~0 Å). The atomic pair distance between individual atoms in the alloy investigated with extended X-ray absorption fine structure (EXAFS) measurements indicates that Mn has a slightly larger bond distance (~0.4%) with neighbor atoms than that of others.

Fast time-resolved electrostatic force microscopy: Achieving sub-cycle time resolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karatay, Durmus U.; Harrison, Jeffrey S.; Glaz, Micah S.

The ability to measure microsecond- and nanosecond-scale local dynamics below the diffraction limit with widely available atomic force microscopy hardware would enable new scientific studies in fields ranging from biology to semiconductor physics. However, commercially available scanning-probe instruments typically offer the ability to measure dynamics only on time scales of milliseconds to seconds. Here, we describe in detail the implementation of fast time-resolved electrostatic force microscopy using an oscillating cantilever as a means to measure fast local dynamics following a perturbation to a sample. We show how the phase of the oscillating cantilever relative to the perturbation event is criticalmore » to achieving reliable sub-cycle time resolution. We explore how noise affects the achievable time resolution and present empirical guidelines for reducing noise and optimizing experimental parameters. Specifically, we show that reducing the noise on the cantilever by using photothermal excitation instead of piezoacoustic excitation further improves time resolution. We demonstrate the discrimination of signal rise times with time constants as fast as 10 ns, and simultaneous data acquisition and analysis for dramatically improved image acquisition times.« less

Australian Red Dune Sand: A Potential Martian Regolith Analog

NASA Technical Reports Server (NTRS)

Kuhlman, K. R.; Marshall, J.; Evans, N. D.; Luttge, A.

2001-01-01

To demonstrate the potential scientific and technical merits of in situ microscopy on Mars, we analyzed a possible Martian regolith analog - an acolian red dune sand from the central Australian desert (near Mt. Olga). This sand was chosen for its ubiquitous red coating and the desert environment in which is it found. Grains of this sand were analyzed using a variety of microanalytical techniques. A database of detailed studies of such terrestrial analogs would assist the study of geological and astrobiological specimens in future missions to Mars. Potential instrument concepts for in situ deployment on Mars include local electrode atom probe nanoanalysis (LEAP), vertical scanning white light interferometry (VSWLI), scanning electron microscopies, energy dispersive x-ray microanalysis (EDX), atomic force microscopy (AFM) and X-ray diffraction (XRD). While in situ deployment of these techniques is many years away, ground-based studies using these analytical techniques extend our understanding of the data obtained from instruments to be flown in the near future.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Napari, Mari, E-mail: mari.napari@jyu.fi; Malm, Jari; Lehto, Roope

ZnO films were grown by atomic layer deposition at 35 °C on poly(methyl methacrylate) substrates using diethylzinc and water precursors. The film growth, morphology, and crystallinity were studied using Rutherford backscattering spectrometry, time-of-flight elastic recoil detection analysis, atomic force microscopy, scanning electron microscopy, and x-ray diffraction. The uniform film growth was reached after several hundreds of deposition cycles, preceded by the precursor penetration into the porous bulk and island-type growth. After the full surface coverage, the ZnO films were stoichiometric, and consisted of large grains (diameter 30 nm) with a film surface roughness up to 6 nm (RMS). The introduction of Al{sub 2}O{submore » 3} seed layer enhanced the initial ZnO growth substantially and changed the surface morphology as well as the crystallinity of the deposited ZnO films. Furthermore, the water contact angles of the ZnO films were measured, and upon ultraviolet illumination, the ZnO films on all the substrates became hydrophilic, independent of the film crystallinity.« less

A simple structural hydrazide-based gelator as a fluoride ion colorimetric sensor.

PubMed

Bai, Binglian; Ma, Jie; Wei, Jue; Song, Jianxi; Wang, Haitao; Li, Min

2014-06-07

A 4-nitrobenzohydrazide derivative, N-(3,4,5-octyloxybenzoyl)-N'-(4'-nitrobenzoyl)hydrazine (C8), was synthesized. It could form stable gels in some of the tested organic solvents. The wide-angle X-ray diffraction analysis showed that the xerogels exhibited a layered structure. SEM images revealed that the molecules self-assembled into fibrous aggregates in the xerogels. FT-IR studies confirmed that the intermolecular hydrogen bonding between C=O and N-H groups was the major driving force for the formation of self-assembling gel processes. The gel is utilized for a 'naked eye' detection of fluoride ions, through a reversible gel-sol transition, which is associated with a color change from colorless to red. An extended conjugated system formed through the phenyl group and a five-membered ring based on intramolecular hydrogen bonding between the oxygen atom near the deprotonation nitrogen atom and the other NH, which is responsible for the dramatic color change upon addition of fluoride ions.

Effect of Ar{sup +} ion irradiation on the microstructure of pyrolytic carbon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Shanglei; Zhang, Dongsheng; Yang, Xinmei

2015-03-21

Pyrolytic carbon (PyC) coatings prepared by chemical vapor deposition were irradiated by 300 keV Ar{sup +} ions. Then, atomic force microscopy, synchrotron-based grazing incidence X-ray diffraction, Raman spectroscopy, X-ray photoemission spectroscopy, and transmission electron microscopy were employed to study how Ar{sup +} irradiation affects the microstructure of PyC, including the microstructural damage mechanisms and physics driving these phenomena. The 300 keV Ar{sup +} ion irradiation deteriorated the structure along the c-axis, which increased the interlayer spacing between graphene layers. With increasing irradiation dose, the density of defect states on the surface of PyC coating increases, and the basal planes gradually loses theirmore » initial ordering resulting in breaks in the lattice and turbulence at the peak damage dose reaches 1.58 displacement per atom (dpa). Surprisingly, the PyC becomes more textured as it becomes richer in structural defects with increasing irradiation dose.« less

Exploiting magnetic properties of Fe doping in zirconia. From first-principles simulations to the experimental growth and characterization of thin films

NASA Astrophysics Data System (ADS)

Sangalli, Davide; Cianci, Elena; Lamperti, Alessio; Ciprian, Roberta; Albertini, Franca; Casoli, Francesca; Lupo, Pierpaolo; Nasi, Lucia; Campanini, Marco; Debernardi, Alberto

2013-05-01

In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation, we study the magnetization density and the magnetic interaction between Fe atoms. We also consider how this is affected by the presence of oxygen vacancies and compare our findings with models based on impurity band [J.M.D. Coey, M. Venkatesan, C.B. Fitzgerald, Nat. Mater. 4, 173 (2005)] and carrier mediated magnetic interaction [T. Dietl, H. Ohno, F. Matsukura, J. Cibert, D. Ferrand, Science 287, 1019 (2000)]. Experimentally, thin films (≈20 nm) of ZrO2:Fe at high doping concentration are grown by atomic layer deposition. We provide experimental evidence that Fe is uniformly distributed in the ZrO2 by transmission electron microscopy and energy dispersive X-ray mapping, while X-ray diffraction evidences the presence of the fluorite crystal structure. Alternating gradient force magnetometer measurements show magnetic signal at room temperature, however, with low magnetic moment per atom. Results from experimental measures and theoretical simulations are compared.

Effects of atomic oxygen on titanium dioxide thin film

NASA Astrophysics Data System (ADS)

Shimosako, Naoki; Hara, Yukihiro; Shimazaki, Kazunori; Miyazaki, Eiji; Sakama, Hiroshi

2018-05-01

In low earth orbit (LEO), atomic oxygen (AO) has shown to cause degradation of organic materials used in spacecrafts. Similar to other metal oxides such as SiO2, Al2O3 and ITO, TiO2 has potential to protect organic materials. In this study, the anatese-type TiO2 thin films were fabricated by a sol-gel method and irradiated with AO. The properties of TiO2 were compared using mass change, scanning electron microscope (SEM), atomic force microscope (AFM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), transmittance spectra and photocatalytic activity before and after AO irradiation. The results indicate that TiO2 film was hardly eroded and resistant against AO degradation. AO was shown to affects only the surface of a TiO2 film and not the bulk. Upon AO irradiation, the TiO2 films were slightly oxidized. However, these changes were very small. Photocatalytic activity of TiO2 was still maintained in spite of slight decrease upon AO irradiation, which demonstrated that TiO2 thin films are promising for elimination of contaminations outgassed from a spacecraft's materials.

Thermal treatment induced modification of structural, surface and bulk magnetic properties of Fe61.5Co5Ni8Si13.5B9Nb3 metallic glass

NASA Astrophysics Data System (ADS)

Shah, M.; Satalkar, M.; Kane, S. N.; Ghodke, N. L.; Sinha, A. K.; Varga, L. K.; Teixeira, J. M.; Araujo, J. P.

2018-05-01

Effect of thermal annealing induced modification of structural, surface and bulk magnetic properties of Fe61.5Co5Ni8Si13.5B9Nb3 alloy is presented. The changes in properties were observed using synchrotron x-ray diffraction technique (SXRD), atomic force microscopy (AFM), magneto-optical kerr effect (MOKE) and bulk magnetic measurements. Significant variations on the both side of surface occur for the annealing temperature upto 500 °C promotes the surface crystallization. Surface roughness appears due to presence of nanocrystallization plays an important role in determining magnetic properties. Observed lower value of bulk coercivity Hc of 6.2 A/m annealed temperature at 450 °C/1 h ascribed to reduction of disorder as compared to the surface (both shiny and wheel side observed by MOKE measurement) whereas improvement of bulk saturation magnetization with annealing temperature indicates first near neighbor shell of Fe atoms are surrounded by Fe atoms. Evolution of coercivity of surface and bulk with annealing temperature has been presented in conjunction with the structural observations.

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

PubMed Central

Ewen, James P.; Gattinoni, Chiara; Thakkar, Foram M.; Morgan, Neal; Spikes, Hugh A.; Dini, Daniele

2016-01-01

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n-hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n-hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n-hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed. PMID:28773773

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants.

PubMed

Ewen, James P; Gattinoni, Chiara; Thakkar, Foram M; Morgan, Neal; Spikes, Hugh A; Dini, Daniele

2016-08-02

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n -hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n -hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n -hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed.

Effects of ultrasonic treatment on amylose-lipid complex formation and properties of sweet potato starch-based films.

PubMed

Liu, Pengfei; Wang, Rui; Kang, Xuemin; Cui, Bo; Yu, Bin

2018-06-01

To investigate the effect of ultrasonic treatment on the properties of sweet potato starch and sweet potato starch-based films, the complexing index, thermograms and diffractograms of the sweet potato starch-lauric acid composite were tested, and light transmission, microstructure, and mechanical and moisture barrier properties of the films were measured. The results indicated that the low power density ultrasound was beneficial to the formation of an inclusion complex. In thermograms, the gelatinization enthalpies of the ultrasonically treated starches were lower than those of the untreated sample. With the ultrasonic amplitude increased from 40% to 70%, the melting enthalpy (ΔH) of the inclusion complex gradually decreased. X-ray diffraction revealed that the diffraction intensity of the untreated samples was weaker than that of the ultrasonically treated samples. When the ultrasonic amplitude was above 40%, the diffraction intensity and relative crystallinity of inclusion complex gradually decreased. The scanning electronic microscope showed that the surface of the composite films became smooth after being treated by ultrasonication. Ultrasonication led to a reduction in film surface roughness under atomic force microscopy analysis. The films with ultrasonic treatment exhibited higher light transmission, lower elongation at break, higher tensile strength and better moisture barrier property than those without ultrasonic treatment. Copyright © 2018 Elsevier B.V. All rights reserved.

Structural and optical properties of CuS thin films deposited by Thermal co-evaporation

NASA Astrophysics Data System (ADS)

Sahoo, A. K.; Mohanta, P.; Bhattacharyya, A. S.

2015-02-01

Copper sulfide (CuS) thin films with thickness 100, 150 and 200 nm have been deposited on glass substrates by thermal co-evaporation of Copper and Sulphur. The effect of CuS film thickness on the structural and optical properties have investigated and discussed. Structural and optical investigations of the films were carried out by X-ray diffraction, atomic force microscopy, high-resolution transmission electron microscopy and UV spectroscopy. XRD and selected area electron diffraction conforms that polycrystalline in nature with hexagonal crystal structure. AFM studies revealed a smooth surface morphology with root mean-square roughness values increases from 24 nm to 42 nm as the film thickness increase from 100 nm to 200 nm. AFM image showed that grain size increases with thickness of film increases and good agreement with the calculated from full width half maximum of the X-ray diffraction peak using Scherrer's formula and Williamson-Hall plot. The absorbance of the thin films were absorbed decreases with wavelength through UV-visible regions but showed a increasing in the near-infrared regions. The reflectance spectra also showed lower reflectance peak (25% to 32%) in visible region and high reflectance peak (49 % to 54 %) in near-infrared region. These high absorbance films made them for photo-thermal conversion of solar energy.

Additional evidence from x-ray powder diffraction patterns that icosahedral quasi-crystals of intermetallic compounds are twinned cubic crystals

PubMed Central

Pauling, Linus

1988-01-01

Analysis of the measured values of Q for the weak peaks (small maxima, usually considered to be background fluctuations, “noise”) on the x-ray powder diffraction curves for 17 rapidly quenched alloys leads directly to the conclusion that they are formed by an 820-atom or 1012-atom primitive cubic structure that by icosahedral twinning produces the so-called icosahedral quasi-crystals. PMID:16593948

Determination of the geometric corrugation of graphene on SiC(0001) by grazing incidence fast atom diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zugarramurdi, A.; Debiossac, M.; Lunca-Popa, P.

2015-03-09

We present a grazing incidence fast atom diffraction (GIFAD) study of monolayer graphene on 6H-SiC(0001). This system shows a Moiré-like 13 × 13 superlattice above the reconstructed carbon buffer layer. The averaging property of GIFAD results in electronic and geometric corrugations that are well decoupled; the graphene honeycomb corrugation is only observed with the incident beam parallel to the zigzag direction while the geometric corrugation arising from the superlattice is revealed along the armchair direction. Full-quantum calculations of the diffraction patterns show the very high GIFAD sensitivity to the amplitude of the surface corrugation. The best agreement between the calculated and measuredmore » diffraction intensities yields a corrugation height of 0.27 ± 0.03 Å.« less

Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Linko, R. V., E-mail: rlinko@mail.ru; Sokol, V. I.; Polyanskaya, N. A.

2013-05-15

The reaction of 10-(2-benzothiazolylazo)-9-phenanthrol (HL) with cobalt(II) acetate gives the coordination compound [CoL{sub 2}] {center_dot} CHCl{sub 3} (I). The molecular and crystal structure of I is determined by X-ray diffraction. The coordination polyhedron of the Co atom in complex I is an octahedron. The anion L acts as a tridentate chelating ligand and is coordinated to the Co atom through the phenanthrenequinone O1 atom and the benzothiazole N1 atom of the moieties L and the N3 atom of the azo group to form two five-membered metallocycles. The molecular and electronic structures of the compounds HL, L, and CoL{sub 2} aremore » studied at the density functional theory level. The results of the quantum-chemical calculations are in good agreement with the values determined by X-ray diffraction.« less

Ultrafast molecular processes mapped by femtosecond x-ray diffraction

NASA Astrophysics Data System (ADS)

Elsaesser, Thomas

2012-02-01

X-ray diffraction with a femtosecond time resolution allows for mapping photoinduced structural dynamics on the length scale of a chemical bond and in the time domain of atomic and molecular motion. In a pump-probe approach, a femtosecond excitation pulse induces structural changes which are probed by diffracting a femtosecond hard x-ray pulse from the excited sample. The transient angular positions and intensities of diffraction peaks give insight into the momentary atomic or molecular positions and into the distribution of electronic charge density. The simultaneous measurement of changes on different diffraction peaks is essential for determining atom positions and charge density maps with high accuracy. Recent progress in the generation of ultrashort hard x-ray pulses (Cu Kα, wavelength λ=0.154 nm) in laser-driven plasma sources has led to the implementation of the powder diffraction and the rotating crystal method with a time resolution of 100 fs. In this contribution, we report new results from powder diffraction studies of molecular materials. A first series of experiments gives evidence of a so far unknown concerted transfer of electrons and protons in ammonium sulfate [(NH4)2SO4], a centrosymmetric structure. Charge transfer from the sulfate groups results in the sub-100 fs generation of a confined electron channel along the c-axis of the unit cell which is stabilized by transferring protons from the adjacent ammonium groups into the channel. Time-dependent charge density maps display a periodic modulation of the channel's charge density by low-frequency lattice motions with a concerted electron and proton motion between the channel and the initial proton binding site. A second study addresses atomic rearrangements and charge dislocations in the non-centrosymmetric potassium dihydrogen phosphate [KH2PO4, KDP]. Photoexcitation generates coherent low-frequency motions along the LO and TO phonon coordinates, leaving the average atomic positions unchanged. The time-dependent maps of electron density demonstrate a concomitant oscillatory relocation of electronic charge with a spatial amplitude of the order of a chemical bond length, two orders of magnitude larger than the vibrational amplitudes. The coherent phonon motions drive the charge relocation, similar to a soft mode driven phase transition between the ferro- and paraelectric phase of KDP.

Subatomic Features on the Silicon (111)-(7x7) Surface Observed by Atomic Force Microscopy.

PubMed

Giessibl; Hembacher; Bielefeldt; Mannhart

2000-07-21

The atomic force microscope images surfaces by sensing the forces between a sharp tip and a sample. If the tip-sample interaction is dominated by short-range forces due to the formation of covalent bonds, the image of an individual atom should reflect the angular symmetry of the interaction. Here, we report on a distinct substructure in the images of individual adatoms on silicon (111)-(7x7), two crescents with a spherical envelope. The crescents are interpreted as images of two atomic orbitals of the front atom of the tip. Key for the observation of these subatomic features is a force-detection scheme with superior noise performance and enhanced sensitivity to short-range forces.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berenguer de la Cuesta, Felisa; Wenger, Marco P.E.; Bean, Richard J.

Coherent X-ray diffraction has been applied in the imaging of inorganic materials with great success. However, its application to biological specimens has been limited to some notable exceptions, due to the induced radiation damage and the extended nature of biological samples, the last limiting the application of most part of the phasing algorithms. X-ray ptychography, still under development, is a good candidate to overcome such difficulties and become a powerful imaging method for biology. We describe herein the feasibility of applying ptychography to the imaging of biological specimens, in particular collagen rich samples. We report here speckles in diffraction patternsmore » from soft animal tissue, obtained with an optimized small angle X-ray setup that exploits the natural coherence of the beam. By phasing these patterns, dark field images of collagen within tendon, skin, bone, or cornea will eventually be obtained with a resolution of 60-70 nm. We present simulations of the contrast mechanism in collagen based on atomic force microscope images of the samples. Simulations confirmed the 'speckled' nature of the obtained diffraction patterns. Once inverted, the patterns will show the disposition and orientation of the fibers within the tissue, by enhancing the phase contrast between protein and no protein regions of the sample. Our work affords the application of the most innovative coherent X-ray diffraction tools to the study of biological specimens, and this approach will have a significant impact in biology and medicine because it overcomes many of the limits of current microscopy techniques.« less

Molecular Switch for Sub-Diffraction Laser Lithography by Photoenol Intermediate-State Cis-Trans Isomerization.

PubMed

Mueller, Patrick; Zieger, Markus M; Richter, Benjamin; Quick, Alexander S; Fischer, Joachim; Mueller, Jonathan B; Zhou, Lu; Nienhaus, Gerd Ulrich; Bastmeyer, Martin; Barner-Kowollik, Christopher; Wegener, Martin

2017-06-27

Recent developments in stimulated-emission depletion (STED) microscopy have led to a step change in the achievable resolution and allowed breaking the diffraction limit by large factors. The core principle is based on a reversible molecular switch, allowing for light-triggered activation and deactivation in combination with a laser focus that incorporates a point or line of zero intensity. In the past years, the concept has been transferred from microscopy to maskless laser lithography, namely direct laser writing (DLW), in order to overcome the diffraction limit for optical lithography. Herein, we propose and experimentally introduce a system that realizes such a molecular switch for lithography. Specifically, the population of intermediate-state photoenol isomers of α-methyl benzaldehydes generated by two-photon absorption at 700 nm fundamental wavelength can be reversibly depleted by simultaneous irradiation at 440 nm, suppressing the subsequent Diels-Alder cycloaddition reaction which constitutes the chemical core of the writing process. We demonstrate the potential of the proposed mechanism for STED-inspired DLW by covalently functionalizing the surface of glass substrates via the photoenol-driven STED-inspired process exploiting reversible photoenol activation with a polymerization initiator. Subsequently, macromolecules are grown from the functionalized areas and the spatially coded glass slides are characterized by atomic-force microscopy. Our approach allows lines with a full-width-at-half-maximum of down to 60 nm and line gratings with a lateral resolution of 100 nm to be written, both surpassing the diffraction limit.

Electron density studies of methyl cellobioside

USDA-ARS?s Scientific Manuscript database

Experimental X-ray diffraction crystallography determines the variations in electron density that result from the periodic array of atoms in a crystal. Normally, the positions and type of atom are determined from the electron density based on an approximation that the atoms are spherical. However, t...

On the temperature dependence of H-U{sub iso} in the riding hydrogen model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lübben, Jens; Volkmann, Christian; Grabowsky, Simon

The temperature dependence of hydrogen U{sub iso} and parent U{sub eq} in the riding hydrogen model is investigated by neutron diffraction, aspherical-atom refinements and QM/MM and MO/MO cluster calculations. Fixed values of 1.2 or 1.5 appear to be underestimated, especially at temperatures below 100 K. The temperature dependence of H-U{sub iso} in N-acetyl-l-4-hydroxyproline monohydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U{sub iso} below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for thismore » study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found.« less

Detailed low-energy electron diffraction analysis of the (4×4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction

NASA Astrophysics Data System (ADS)

Xu, Geng; Shi, Xing-Qiang; Zhang, R. Q.; Pai, Woei Wu; Jeng, H. T.; Van Hove, M. A.

2012-08-01

A detailed and exhaustive structural analysis by low-energy electron diffraction (LEED) is reported for the C60-induced reconstruction of Cu(111), in the system Cu(111) + (4 × 4)-C60. A wide LEED energy range allows enhanced sensitivity to the crucial C60-metal interface that is buried below the 7-Å-thick molecular layer. The analysis clearly favors a seven-Cu-atom vacancy model (with Pendry R-factor Rp = 0.376) over a one-Cu-atom vacancy model (Rp = 0.608) and over nonreconstructed models (Rp = 0.671 for atop site and Rp = 0.536 for hcp site). The seven-Cu-atom vacancy forms a (4 × 4) lattice of bowl-like holes. In each hole, a C60 molecule can nestle by forming strong bonds (shorter than 2.30 Å) between 15 C atoms of the molecule and 12 Cu atoms of the outermost and second Cu layers.

MicroED Structure of Au146(p-MBA)57 at Subatomic Resolution Reveals a Twinned FCC Cluster.

PubMed

Vergara, Sandra; Lukes, Dylan A; Martynowycz, Michael W; Santiago, Ulises; Plascencia-Villa, Germán; Weiss, Simon C; de la Cruz, M Jason; Black, David M; Alvarez, Marcos M; López-Lozano, Xochitl; Barnes, Christopher O; Lin, Guowu; Weissker, Hans-Christian; Whetten, Robert L; Gonen, Tamir; Yacaman, Miguel Jose; Calero, Guillermo

2017-11-16

Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. Herein we present the structure of the largest aqueous gold cluster, Au 146 (p-MBA) 57 (p-MBA: para-mercaptobenzoic acid), solved by electron micro-diffraction (MicroED) to subatomic resolution (0.85 Å) and by X-ray diffraction at atomic resolution (1.3 Å). The 146 gold atoms may be decomposed into two constituent sets consisting of 119 core and 27 peripheral atoms. The core atoms are organized in a twinned FCC structure, whereas the surface gold atoms follow a C 2 rotational symmetry about an axis bisecting the twinning plane. The protective layer of 57 p-MBAs fully encloses the cluster and comprises bridging, monomeric, and dimeric staple motifs. Au 146 (p-MBA) 57 is the largest cluster observed exhibiting a bulk-like FCC structure as well as the smallest gold particle exhibiting a stacking fault.

MicroED structure of Au146(p-MBA)57 at subatomic resolution reveals a twinned FCC cluster

PubMed Central

Vergara, Sandra; Lukes, Dylan A.; Martynowycz, Michael W.; Santiago, Ulises; Plascencia-Villa, German; Weiss, Simon C.; de la Cruz, M. Jason; Black, David M.; Alvarez, Marcos M.; Lopez-Lozano, Xochitl; Barnes, Christopher O.; Lin, Guowu; Weissker, Hans-Christian; Whetten, Robert L.; Gonen, Tamir; Jose-Yacaman, Miguel; Calero, Guillermo

2018-01-01

Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. Herein we present the structure of the largest aqueous gold cluster, Au146(p-MBA)57 (p-MBA: para-mercaptobenzoic acid), solved by electron diffraction (MicroED) to subatomic resolution (0.85 Å) and by X-ray diffraction at atomic resolution (1.3 Å). The 146 gold atoms may be decomposed into two constituent sets consisting of 119 core and 27 peripheral atoms. The core atoms are organized in a twinned FCC structure whereas the surface gold atoms follow a C2 rotational symmetry about an axis bisecting the twinning plane. The protective layer of 57 p-MBAs fully encloses the cluster and comprises bridging, monomeric, and dimeric staple motifs. Au146(p-MBA)57 is the largest cluster observed exhibiting a bulk-like FCC structure as well as the smallest gold particle exhibiting a stacking fault. PMID:29072840

Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction.

PubMed

Müller, Knut; Krause, Florian F; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas

2014-12-15

By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms.

Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction

NASA Astrophysics Data System (ADS)

Müller, Knut; Krause, Florian F.; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas

2014-12-01

By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms.

Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction

PubMed Central

Müller, Knut; Krause, Florian F.; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas

2014-01-01

By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms. PMID:25501385

Crystallization of Mitochondrial Respiratory Complex II from Chicken Heart: a Membrane Protein Complex Diffracting to 2.0 Å.

PubMed Central

Huang, Li-shar; Borders, Toni M.; Shen, John T.; Wang, Chung-Jen; Berry, Edward

2006-01-01

Synopsis A multi-subunit mitochondrial membrane protein complex involved in the Krebs Cycle and respiratory chain has been crystallized in a form suitable for near-atomic resolution structure determination. A procedure is presented for preparation of diffraction-quality crystals of a vertebrate mitochondrial respiratory Complex II. The crystals have the potential to diffract to at least 2.0 Å with optimization of post-crystal-growth treatment and cryoprotection. This should allow determination of the structure of this important and medically relevant membrane protein complex at near-atomic resolution and provide great detail of the mode of binding of substrates and inhibitors at the two substrate-binding sites. PMID:15805592

Dielectrophoretic immobilization of proteins: Quantification by atomic force microscopy.

PubMed

Laux, Eva-Maria; Knigge, Xenia; Bier, Frank F; Wenger, Christian; Hölzel, Ralph

2015-09-01

The combination of alternating electric fields with nanometer-sized electrodes allows the permanent immobilization of proteins by dielectrophoretic force. Here, atomic force microscopy is introduced as a quantification method, and results are compared with fluorescence microscopy. Experimental parameters, for example the applied voltage and duration of field application, are varied systematically, and the influence on the amount of immobilized proteins is investigated. A linear correlation to the duration of field application was found by atomic force microscopy, and both microscopical methods yield a square dependence of the amount of immobilized proteins on the applied voltage. While fluorescence microscopy allows real-time imaging, atomic force microscopy reveals immobilized proteins obscured in fluorescence images due to low S/N. Furthermore, the higher spatial resolution of the atomic force microscope enables the visualization of the protein distribution on single nanoelectrodes. The electric field distribution is calculated and compared to experimental results with very good agreement to atomic force microscopy measurements. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Monitoring the refinement of crystal structures with {sup 15}N solid-state NMR shift tensor data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kalakewich, Keyton; Eloranta, Harriet; Harper, James K.

The {sup 15}N chemical shift tensor is shown to be extremely sensitive to lattice structure and a powerful metric for monitoring density functional theory refinements of crystal structures. These refinements include lattice effects and are applied here to five crystal structures. All structures improve based on a better agreement between experimental and calculated {sup 15}N tensors, with an average improvement of 47.0 ppm. Structural improvement is further indicated by a decrease in forces on the atoms by 2–3 orders of magnitude and a greater similarity in atom positions to neutron diffraction structures. These refinements change bond lengths by more thanmore » the diffraction errors including adjustments to X–Y and X–H bonds (X, Y = C, N, and O) of 0.028 ± 0.002 Å and 0.144 ± 0.036 Å, respectively. The acquisition of {sup 15}N tensors at natural abundance is challenging and this limitation is overcome by improved {sup 1}H decoupling in the FIREMAT method. This decoupling dramatically narrows linewidths, improves signal-to-noise by up to 317%, and significantly improves the accuracy of measured tensors. A total of 39 tensors are measured with shifts distributed over a range of more than 400 ppm. Overall, experimental {sup 15}N tensors are at least 5 times more sensitive to crystal structure than {sup 13}C tensors due to nitrogen’s greater polarizability and larger range of chemical shifts.« less

Intrinsic stress in ZrN thin films: Evaluation of grain boundary contribution from in situ wafer curvature and ex situ x-ray diffraction techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koutsokeras, L. E.; Department of Materials Science and Engineering, University of Ioannina, Ioannina 45110; Abadias, G.

2012-05-01

Low-mobility materials, like transition metal nitrides, usually undergo large residual stress when sputter-deposited as thin films. While the origin of stress development has been an active area of research for high-mobility materials, atomistic processes are less understood for low-mobility systems. In the present work, the contribution of grain boundary to intrinsic stress in reactively magnetron-sputtered ZrN films is evaluated by combining in situ wafer curvature measurements, providing information on the overall biaxial stress, and ex situ x-ray diffraction, giving information on elastic strain (and related stress) inside crystallites. The thermal stress contribution was also determined from the in situ stressmore » evolution during cooling down, after deposition was stopped. The stress data are correlated with variations in film microstructure and growth energetics, in the 0.13-0.42 Pa working pressure range investigated, and discussed based on existing stress models. At low pressure (high energetic bombardment conditions), a large compressive stress is observed due to atomic peening, which induces defects inside crystallites but also promotes incorporation of excess atoms in the grain boundary. Above 0.3-0.4 Pa, the adatom surface mobility is reduced, leading to the build-up of tensile stress resulting from attractive forces between under-dense neighbouring column boundary and possible void formation, while crystallites can still remain under compressive stress.« less

Atomic and Molecular Beam Scattering: Characterizing Structure and Dynamics of Hybrid Organic-Semiconductor Interfaces and Introducing Novel Isotope Separation Techniques

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an organic-functionalized semiconductor interface. Aside from their use as probes for surface structure and dynamics, atomic beam sources are also demonstrated to enable the efficient separation of gaseous mixtures of isotopes by means of diffraction and differential condensation. In the former method, the kinematic conditions for elastic diffraction result in an incident beam of natural abundance neon diffracting into isotopically distinct angles, resulting in the enrichment of a desired isotope; this purification can be improved by exploiting the difference in arrival times of the two isotopes at a given final angle. In the latter method, the identical incident velocities of coexpanded isotopes lead to minor but important differences in their incident kinetic energies, and thus their probability of adsorbing on a sufficiently cold surface, resulting in preferential condensation of a given isotope that depends on the energy of the incident beam. Both of these isotope separation techniques are made possible by the narrow velocity distribution and velocity seeding effect offered only by high-Mach number supersonic beam sources. These experiments underscore the utility of supersonically expanded atomic and molecular beam sources as both extraordinarily precise probes of surface structure and dynamics and as a means for high-throughput, non-dissociative isotopic enrichment methods.

Homoepitaxial growth of metal halide crystals investigated by reflection high-energy electron diffraction

DOE PAGES

Chen, Pei; Kuttipillai, Padmanaban S.; Wang, Lili; ...

2017-01-10

Here, we report the homoepitaxial growth of a metal halide on single crystals investigated with in situ reflection high-energy electron diffraction (RHEED) and ex situ atomic force microscopy (AFM). Epitaxial growth of NaCl on NaCl (001) is explored as a function of temperature and growth rate which provides the first detailed report of RHEED oscillations for metal halide growth. Layer-by-layer growth is observed at room temperature accompanied by clear RHEED oscillations while the growth mode transitions to an island (3D) mode at low temperature. At higher temperatures (>100 °C), RHEED oscillations and AFM data indicate a transition to a step-flowmore » growth mode. To show the importance of such metal halide growth, green organic light-emitting diodes (OLEDs) are demonstrated using a doped NaCl film with a phosphorescent emitter as the emissive layer. This study demonstrates the ability to perform in situ and non-destructive RHEED monitoring even on insulating substrates and could enable doped single crystals and crystalline substrates for a range of optoelectronic applications.« less

Reconstruction of Laser-Induced Surface Topography from Electron Backscatter Diffraction Patterns.

PubMed

Callahan, Patrick G; Echlin, McLean P; Pollock, Tresa M; De Graef, Marc

2017-08-01

We demonstrate that the surface topography of a sample can be reconstructed from electron backscatter diffraction (EBSD) patterns collected with a commercial EBSD system. This technique combines the location of the maximum background intensity with a correction from Monte Carlo simulations to determine the local surface normals at each point in an EBSD scan. A surface height map is then reconstructed from the local surface normals. In this study, a Ni sample was machined with a femtosecond laser, which causes the formation of a laser-induced periodic surface structure (LIPSS). The topography of the LIPSS was analyzed using atomic force microscopy (AFM) and reconstructions from EBSD patterns collected at 5 and 20 kV. The LIPSS consisted of a combination of low frequency waviness due to curtaining and high frequency ridges. The morphology of the reconstructed low frequency waviness and high frequency ridges matched the AFM data. The reconstruction technique does not require any modification to existing EBSD systems and so can be particularly useful for measuring topography and its evolution during in situ experiments.

Effect of low NH3 flux towards high quality semi-polar (11-22) GaN on m-plane sapphire via MOCVD

NASA Astrophysics Data System (ADS)

Omar, Al-Zuhairi; Shuhaimi Bin Abu Bakar, Ahmad; Makinudin, Abdullah Haaziq Ahmad; Khudus, Muhammad Imran Mustafa Abdul; Azman, Adreen; Kamarundzaman, Anas; Supangat, Azzuliani

2018-05-01

The effect of ammonia flux towards the quality of the semi-polar (11-22) gallium nitride thin film on m-plane (10-10) sapphire is presented. Semi-polar (11-22) gallium nitride epi-layers were obtained using a two-step growth method, consisting of high temperature aluminum nitride followed by gallium nitride via metal organic chemical vapor deposition. The surface morphology analysis via field emission scanning electron microscopy and atomic force microscopy of the semi-polar (11-22) gallium nitride has shown that low ammonia flux promotes two-dimensional growth with low surface roughness of 4.08 nm. A dominant diffraction peak of (11-22) gallium nitride was also observed via X-ray diffraction upon utilizing low ammonia flux. The on- and off-axis X-ray rocking curve measurements illustrate the enhancement of the crystal quality, which might result from the reduction of the basal stacking faults and perfect dislocation. The full width half maximum values were reduced by at least 15% for both on- and off-axis measurements.

Avoiding polar catastrophe in the growth of polarly orientated nickel perovskite thin films by reactive oxide molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Yang, H. F.; Liu, Z. T.; Fan, C. C.; Yao, Q.; Xiang, P.; Zhang, K. L.; Li, M. Y.; Liu, J. S.; Shen, D. W.

2016-08-01

By means of the state-of-the-art reactive oxide molecular beam epitaxy, we synthesized (001)- and (111)-orientated polar LaNiO3 thin films. In order to avoid the interfacial reconstructions induced by polar catastrophe, screening metallic Nb-doped SrTiO3 and iso-polarity LaAlO3 substrates were chosen to achieve high-quality (001)-orientated films in a layer-by-layer growth mode. For largely polar (111)-orientated films, we showed that iso-polarity LaAlO3 (111) substrate was more suitable than Nb-doped SrTiO3. In situ reflection high-energy electron diffraction, ex situ high-resolution X-ray diffraction, and atomic force microscopy were used to characterize these films. Our results show that special attentions need to be paid to grow high-quality oxide films with polar orientations, which can prompt the explorations of all-oxide electronics and artificial interfacial engineering to pursue intriguing emergent physics like proposed interfacial superconductivity and topological phases in LaNiO3 based superlattices.

Surfactant Mediated Growth of Co on MgO(111)

NASA Astrophysics Data System (ADS)

Johnson-Steigelman, H. Trevor; Parihar, Somendra S.; Lyman, Paul F.

2010-03-01

Monolayer films of Co were deposited using an electrostatic electron-beam evaporator on single-crystal MgO(111)- √3 x√3 R 30^o substrates held at room temperature, with subsequent annealing of temperatures 400 C to 800 C. These films were characterized using low-energy electron diffraction (LEED), x-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and x-ray diffraction (XRD). After short anneals of 400 C, AFM, LEED, and XPS suggest that islanding has occurred at the surface. XPS and XRD indicate the presence of elemental Co. 1-2 ML films of Ag were examined as a potential surfactant to aid in the growth of smooth Co films. Despite the fact that Ag itself formed islands, it was found that the presence of Ag did have a surfactant effect upon the thin-film growth of Co on Ag/MgO(111)- √3 x√3 R 30^o. Co islands were still present, but much more smooth than islands formed without Ag. XPS and AFM suggest strongly that Ag floated to the top of these samples at temperatures above 400 ^oC.

The effect of substrate bias voltages on impact resistance of CrAlN coatings deposited by modified ion beam enhanced magnetron sputtering

NASA Astrophysics Data System (ADS)

Chunyan, Yu; Linhai, Tian; Yinghui, Wei; Shebin, Wang; Tianbao, Li; Bingshe, Xu

2009-01-01

CrAlN coatings were deposited on silicon and AISI H13 steel substrates using a modified ion beam enhanced magnetron sputtering system. The effect of substrate negative bias voltages on the impact property of the CrAlN coatings was studied. The X-ray diffraction (XRD) data show that all CrAlN coatings were crystallized in the cubic NaCl B1 structure, with the (1 1 1), (2 0 0) (2 2 0) and (2 2 2) diffraction peaks observed. Two-dimensional surface morphologies of CrAlN coatings were investigated by atomic force microscope (AFM). The results show that with increasing substrate bias voltage the coatings became more compact and denser, and the microhardness and fracture toughness of the coatings increased correspondingly. In the dynamic impact resistance tests, the CrAlN coatings displayed better impact resistance with the increase of bias voltage, due to the reduced emergence and propagation of the cracks in coatings with a very dense structure and the increase of hardness and fracture toughness in coatings.

Self-assembled growth of Au islands on a Mo(110) surface.

PubMed

Wawro, A; Sobańska, M; Petroutchik, A; Baczewski, L T; Pankowski, P

2010-08-20

The self-assembled growth of epitaxial Au(111) islands on a Mo(110) buffer layer has been investigated as a function of growth temperature and amount of deposited material by reflection high energy electron diffraction and atomic force microscopy. At the growth temperature of 385 degrees C the dendrite-shaped islands coexist with the compact ones. The uniform islands formed at 500 degrees C adopt mostly a shape of truncated pyramids with a well developed (111) top plane and {111} and {100} side facets. As the growth temperature reaches 800 degrees C the Au islands take less regular shapes due to occurrence of coalescence. The averaged area and height of the islands increase with the deposition temperature and the amount of deposited material. The surface density of the islands decreases with increasing temperature. The epitaxial relations at the interface between the Au islands and the Mo buffer determined from the angular dependence of the electron diffraction pattern favour the Nishiyama-Wassermann growth mode. Factors responsible for the island-like growth and possible mechanisms of diffusion are discussed in details.

Na0.44MnO2 nanorods as a cathode material for Na-ion batteries

NASA Astrophysics Data System (ADS)

Avci, Sevda; Oz, Erdinc; Demirel, Serkan; Altin, Emine; Altin, Serdar; Bayri, Ali; Yakinci, Eyyuphan

2014-03-01

Lithium-ion batteries have dominated the rechargeable battery market because of their high energy and power capability. On the other hand, sodium is one of the more abundant elements on Earth unlike Li. Moreover, Na has similar chemical properties to Li, indicating that Na-ion batteries can be an alternative to Li counterparts. With that respect, we have synthesized Na0.44MnO2 nanorods as cathode materials for Na-ion batteries. We have investigated the effects of structural, electrical, and magnetic properties on battery performance. We report the synthesis conditions and growth mechanism of the nanorods. The structure and the morphology of the materials were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), and atomic force microscopy (AFM) techniques. Temperature dependent structural changes were determined via in situ X-ray diffraction and TG-DTA measurements showing structural changes above room temperature. This work is funded by The Scientific and Technological Research Council of Turkey with Grant No:112M487.

Effect of heat treatment procedure on magnetic and magnetocaloric properties of Ni43Mn46In11 melt spun ribbons

NASA Astrophysics Data System (ADS)

Kaya, M.; Elerman, Y.; Dincer, I.

2018-07-01

The effect of heat treatment on the structural, magnetic and magnetocaloric properties of Ni43Mn46In11 melt-spun ribbons was systematically investigated using X-ray powder diffraction (XRD), scanning electron microscope (SEM), atomic force microscope (AFM), magnetic force microscope (MFM) and magnetic measurements. From the XRD studies, tetragonal and cubic phases were detected at room temperature for as-spun, quenched and slow-cooled ribbons. Furthermore, it was observed, upon annealing martensite transition temperatures increased when compared to the as-spun ribbon. To avoid magnetic hysteresis losses in the vicinity of the structural transition region, the magnetic entropy changes-ΔS m of the investigated ribbons were evaluated from temperature-dependent magnetisation-M(T) curves on cooling for different applied magnetic fields. The maximum ΔS m value was found to be 6.79 J kg-1 K-1 for the quenched ribbon in the vicinity of structural transition region for a magnetic field change of 50 kOe.

Komagataeibacter rhaeticus as an alternative bacteria for cellulose production.

PubMed

Machado, Rachel T A; Gutierrez, Junkal; Tercjak, Agnieszka; Trovatti, Eliane; Uahib, Fernanda G M; Moreno, Gabriela de Padua; Nascimento, Andresa P; Berreta, Andresa A; Ribeiro, Sidney J L; Barud, Hernane S

2016-11-05

A strain isolated from Kombucha tea was isolated and used as an alternative bacterium for the biosynthesis of bacterial cellulose (BC). In this study, BC generated by this novel bacterium was compared to Gluconacetobacter xylinus biosynthesized BC. Kinetic studies reveal that Komagataeibacter rhaeticus was a viable bacterium to produce BC according to yield, thickness and water holding capacity data. Physicochemical properties of BC membranes were investigated by UV-vis and Fourier transform infrared spectroscopies (FTIR), thermogravimetrical analysis (TGA) and X-ray diffraction (XRD). Additionally, scanning electron microscopy (SEM) and atomic force microscopy (AFM) were also used for morphological characterization. Mechanical properties at nano and macroscale were studied employing PeakForce quantitative nanomechanical property mapping (QNM) and dynamic mechanical analyzer (DMA), respectively. Results confirmed that BC membrane biosynthesized by Komagataeibacter rhaeticus had similar physicochemical, morphological and mechanical properties than BC membrane produced by Gluconacetobacter xylinus and can be widely used for the same applications. Copyright © 2016 Elsevier Ltd. All rights reserved.

NASA Tech Briefs, March 2008

NASA Technical Reports Server (NTRS)

2008-01-01

Topics covered include: WRATS Integrated Data Acquisition System; Breadboard Signal Processor for Arraying DSN Antennas; Digital Receiver Phase Meter; Split-Block Waveguide Polarization Twist for 220 to 325 GHz; Nano-Multiplication-Region Avalanche Photodiodes and Arrays; Tailored Asymmetry for Enhanced Coupling to WGM Resonators; Disabling CNT Electronic Devices by Use of Electron Beams; Conical Bearingless Motor/Generators; Integrated Force Method for Indeterminate Structures; Carbon-Nanotube-Based Electrodes for Biomedical Applications; Compact Directional Microwave Antenna for Localized Heating; Using Hyperspectral Imagery to Identify Turfgrass Stresses; Shaping Diffraction-Grating Grooves to Optimize Efficiency; Low-Light-Shift Cesium Fountain without Mechanical Shutters; Magnetic Compensation for Second-Order Doppler Shift in LITS; Nanostructures Exploit Hybrid-Polariton Resonances; Microfluidics, Chromatography, and Atomic-Force Microscopy; Model of Image Artifacts from Dust Particles; Pattern-Recognition System for Approaching a Known Target; Orchestrator Telemetry Processing Pipeline; Scheme for Quantum Computing Immune to Decoherence; Spin-Stabilized Microsatellites with Solar Concentrators; Phase Calibration of Antenna Arrays Aimed at Spacecraft; Ring Bus Architecture for a Solid-State Recorder; and Image Compression Algorithm Altered to Improve Stereo Ranging.

Thermal Casimir-Polder forces on a V-type three-level atom

NASA Astrophysics Data System (ADS)

Xu, Chen-Ran; Xu, Jing-Ping; Al-amri, M.; Zhu, Cheng-Jie; Xie, Shuang-Yuan; Yang, Ya-Ping

2017-09-01

We study the thermal Casimir-Polder (CP) forces on a V-type three-level atom. The competition between the thermal effect and the quantum interference of the two transition dipoles on the force is investigated. To shed light onto the role of the quantum interference, we analyze two kinds of initial states of the atom, i.e., the superradiant state and the subradiant state. Considering the atom being in the thermal reservoir, the resonant CP force arising from the real photon emission dominates in the evolution of the CP force. Under the zero-temperature condition, the quantum interference can effectively modify the amplitude and the evolution of the force, leading to a long-time force or even the cancellation of the force. Our results reveal that in the finite-temperature case, the thermal photons can enhance the amplitude of all force elements, but have no influence on the net resonant CP force in the steady state, which means that the second law of thermodynamics still works. For the ideal degenerate V-type atom with parallel dipoles under the initial subradiant state, the robust destructive quantum interference overrides the thermal fluctuations, leading to the trapping of the atom in the subradiant state and the disappearance of the CP force. However, in terms of a realistic Zeeman atom, the thermal photons play a significant role during the evolution of the CP force. The thermal fluctuations can enhance the amplitude of the initial CP force by increasing the temperature, and weaken the influence of the quantum interference on the evolution of the CP force from the initial superradiant (subradiant) state to the steady state.

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing

PubMed Central

Vanommeslaeghe, K.; MacKerell, A. D.

2012-01-01

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF’s complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/. PMID:23146088

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

PubMed

Vanommeslaeghe, K; MacKerell, A D

2012-12-21

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF's complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/ .

Non-spectroscopic composition measurements of SrTiO 3-La 0.7Sr 0.3MnO 3 multilayers using scanning convergent beam electron diffraction

DOE PAGES

Ophus, Colin; Ercius, Peter; Huijben, Mark; ...

2017-02-08

The local atomic structure of a crystalline sample aligned along a zone axis can be probed with a focused electron probe, which produces a convergent beam electron diffraction pattern. The introduction of high speed direct electron detectors has allowed for experiments that can record a full diffraction pattern image at thousands of probe positions on a sample. By incoherently summing these patterns over crystalline unit cells, we demonstrate in this paper that in addition to crystal structure and thickness, we can also estimate the local composition of a perovskite superlattice sample. This is achieved by matching the summed patterns tomore » a library of simulated diffraction patterns. Finally, this technique allows for atomic-scale chemical measurements without requiring a spectrometer or hardware aberration correction.« less

Adsorbate-induced reconstruction in the phase 1 × 2-3H/Rh(110)

NASA Astrophysics Data System (ADS)

Michl, M.; Nichtl-Pecher, W.; Oed, W.; Landskron, H.; Heinz, K.; Müller, K.

1989-10-01

The 1 × 2-3H superstructure of hydrogen on Rh(110) at coverage θ = {3}/{2} is analysed by low energy electron diffraction at 90 K. The spectra of eight beams are recorded with a computer-controlled TV measurement technique which yields low noise data even for weak superstructure spots by multiple averaging. Comparison to full dynamical calculations shows that a kinematic treatment of the hydrogen layer diffraction coupled to the full dynamical diffraction of the substrate is a very good approximation. Spectra computed in this way are compared with experimental data by R-factor evaluation. The three non-equivalent hydrogen atoms are found to adsorb in quasi-three-fold coordinated adsorption sites with slightly different local configurations and with H-Rh bond lengths between 1.87 and 1.93 Å to the first-layer rhodium atoms. Interaction between the adatoms seems to weaken the bonding to the adjacent atom in the second layer, so that H-Rh bond lengths larger than 2.17 Å result. A slight reconstruction of the substrate is necessary to bring superstructure spot intensities near the experimentally observed level. Rhodium atoms bonded to two hydrogen atoms are moved out of the surface by 0.03 ± 0.02 Å relative to Rh atoms bonded to only a single H atom. The relaxation of the first Rh layer spacing is determined to be {d 12}/{d 0} = -3.8 ± 1% and {d 22}/{d 0} = 0 ± 1% . The best fit Pendry R-factor is 0.33.

Tunable hole injection of solution-processed polymeric carbon nitride towards efficient organic light-emitting diode

NASA Astrophysics Data System (ADS)

Zhang, Xiaowen; Zheng, Qinghong; Tang, Zhenyu; Li, Wanshu; Zhang, Yan; Xu, Kai; Xue, Xiaogang; Xu, Jiwen; Wang, Hua; Wei, Bin

2018-02-01

Polymeric carbon nitride (CNxHy) has been facilely synthesized from dicyandiamide and functions as a solution-processed hole injection layer in organic light-emitting diodes (OLEDs). The measurements using X-ray diffraction, atomic force microscopy, X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and impedance spectroscopy elucidate that CNxHy exhibits superior film morphology and extra electric properties such as tailored work function and tunable hole injection. The luminous efficiency of CNxHy-based OLED is found to improve by 76.6% in comparison to the counterpart using favorite solution-processed poly(ethylene dioxythiophene):poly(styrene sulfonate) as the hole injection layer. Our results also pave a way for broadening carbon nitride applications in organic electronics using the solution process.

One-step, low-temperature fabrication of CdS quantum dots by watermelon rind: a green approach

PubMed Central

Lakshmipathy, Rajasekhar; Sarada, Nallani Chakravarthula; Chidambaram, K; Pasha, Sk Khadeer

2015-01-01

We investigated the one-step synthesis of CdS nanoparticles via green synthesis that used aqueous extract of watermelon rind as a capping and stabilizing agent. Preliminary phytochemical analysis depicted the presence of carbohydrates which can act as capping and stabilizing agents. Synthesized CdS nanoparticles were characterized using UV-visible, Fourier transform infrared spectroscopy, X-ray diffraction, EDX, dynamic light scattering, transmission electron microscopy, and atomic force microscopy techniques. The CdS nanoparticles were found to be size- and shape-controlled and were stable even after 3 months of synthesis. The results suggest that watermelon rind, an agro-waste, can be used for synthesis of CdS nanoparticles without any addition of stabilizing and capping agents. PMID:26491319

Morphology-controllable of Sn doped ZnO nanorods prepared by spray pyrolysis for transparent electrode application

NASA Astrophysics Data System (ADS)

Hameed, M. Shahul; Princice, J. Joseph; Babu, N. Ramesh; Zahirullah, S. Syed; Deshmukh, Sampat G.; Arunachalam, A.

2018-05-01

Transparent conductive Sn doped ZnO nanorods have been deposited at various doping level by spray pyrolysis technique on glass substrate. The structural, surface morphological and optical properties of these films have been investigated with the help of X-ray diffraction (XRD), scanning electron microscope (SEM), atomic force microscope (AFM) and UV-Vis spectrophotometer respectively. XRD patterns revealed a successful high quality growth of single crystal ZnO nanorods with hexagonal wurtzite structure having (002) preferred orientation. The scanning electron microscope (SEM) image of the prepared films exposed the uniform distribution of Sn doped ZnO nanorod shaped grains. All these films were highly transparent in the visible region with average transmittance of 90%.

Mirrorlike pulsed laser deposited tungsten thin film.

PubMed

Mostako, A T T; Rao, C V S; Khare, Alika

2011-01-01

Mirrorlike tungsten thin films on stainless steel substrate deposited via pulsed laser deposition technique in vacuum (10(-5) Torr) is reported, which may find direct application as first mirror in fusion devices. The crystal structure of tungsten film is analyzed using x-ray diffraction pattern, surface morphology of the tungsten films is studied with scanning electron microscope and atomic force microscope. The film composition is identified using energy dispersive x-ray. The specular and diffuse reflectivities with respect to stainless steel substrate of the tungsten films are recorded with FTIR spectra. The thickness and the optical quality of pulsed laser deposition deposited films are tested via interferometric technique. The reflectivity is approaching about that of the bulk for the tungsten film of thickness ∼782 nm.

Molecular beam epitaxy growth of SrO buffer layers on graphite and graphene for the integration of complex oxides

DOE PAGES

Ahmed, Adam S.; Wen, Hua; Ohta, Taisuke; ...

2016-04-27

Here, we report the successful growth of high-quality SrO films on highly-ordered pyrolytic graphite (HOPG) and single-layer graphene by molecular beam epitaxy. The SrO layers have (001) orientation as confirmed by X-ray diffraction (XRD) while atomic force microscopy measurements show continuous pinhole-free films having rms surface roughness of <1.5 Å. Moreover, transport measurements of exfoliated graphene, after SrO deposition, show a strong dependence between the Dirac point and Sr oxidation. As a result, the SrO is leveraged as a buffer layer for more complex oxide integration via the demonstration of (001) oriented SrTiO3 grown atop a SrO/HOPG stack.

Morphology- and orientation-controlled gallium arsenide nanowires on silicon substrates.

PubMed

Ihn, Soo-Ghang; Song, Jong-In; Kim, Tae-Wook; Leem, Dong-Seok; Lee, Takhee; Lee, Sang-Geul; Koh, Eui Kwan; Song, Kyung

2007-01-01

GaAs nanowires were epitaxially grown on Si(001) and Si(111) substrates by using Au-catalyzed vapor-liquid-solid (VLS) growth in a solid source molecular beam epitaxy system. Scanning electron microscopy analysis revealed that almost all the GaAs nanowires were grown along <111> directions on both Si substrates for growth conditions investigated. The GaAs nanowires had a very uniform diameter along the growth direction. X-ray diffraction data and transmission electron microscopy analysis revealed that the GaAs<111> nanowires had a mixed crystal structure of the hexagonal wurtzite and the cubic zinc-blende. Current-voltage characteristics of junctions formed by the epitaxially grown GaAs nanowires and the Si substrate were investigated by using a current-sensing atomic force microscopy.

Molecular beam epitaxy growth of SrO buffer layers on graphite and graphene for the integration of complex oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmed, Adam S.; Wen, Hua; Ohta, Taisuke

Here, we report the successful growth of high-quality SrO films on highly-ordered pyrolytic graphite (HOPG) and single-layer graphene by molecular beam epitaxy. The SrO layers have (001) orientation as confirmed by X-ray diffraction (XRD) while atomic force microscopy measurements show continuous pinhole-free films having rms surface roughness of <1.5 Å. Moreover, transport measurements of exfoliated graphene, after SrO deposition, show a strong dependence between the Dirac point and Sr oxidation. As a result, the SrO is leveraged as a buffer layer for more complex oxide integration via the demonstration of (001) oriented SrTiO3 grown atop a SrO/HOPG stack.

Role of strained nano-regions in the formation of subgrains in CaCu3Ti4O12

NASA Astrophysics Data System (ADS)

Fang, Tsang-Tse; Wang, Yong-Huei; Kuo, Jui-Chao

2011-07-01

Single-phase CaCu3Ti4O12 (CCTO) was synthesized by solid-state reaction. Electron backscatter diffraction, scanning electron microscopy, and atomic force microscopy were adopted to characterize the grain orientation, microstructure, and surface morphology of the CCTO samples with or without thermal etching. Bump strained nano-regions induced by the local compositional disorder at a nano-scale have been discovered, being the origin of the formation of subgrains in CCTO. The proposed mechanism for the formation of subgrains involves the formation of etched pits and subboundaries pertaining to the strained nano-regions rather than dislocation displacement. The dielectric response inside the grains of CCTO relevant to the strained nano-regions is also discussed.

Thermodynamics of a phase transition of silicon nanoparticles at the annealing and carbonization of porous silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagornov, Yu. S., E-mail: Nagornov.Yuri@gmail.com

2015-12-15

The formation of SiC nanocrystals of the cubic modification in the process of high-temperature carbonization of porous silicon has been analyzed. A thermodynamic model has been proposed to describe the experimental data obtained by atomic-force microscopy, Raman scattering, spectral analysis, Auger spectroscopy, and X-ray diffraction spectroscopy. It has been shown that the surface energy of silicon nanoparticles and quantum filaments is released in the process of annealing and carbonization. The Monte Carlo simulation has shown that the released energy makes it possible to overcome the nucleation barrier and to form SiC nanocrystals. The processes of laser annealing and electron irradiationmore » of carbonized porous silicon have been analyzed.« less

Assembly and microscopic characterization of DNA origami structures.

PubMed

Scheible, Max; Jungmann, Ralf; Simmel, Friedrich C

2012-01-01

DNA origami is a revolutionary method for the assembly of molecular nanostructures from DNA with precisely defined dimensions and with an unprecedented yield. This can be utilized to arrange nanoscale components such as proteins or nanoparticles into pre-defined patterns. For applications it will now be of interest to arrange such components into functional complexes and study their geometry-dependent interactions. While commonly DNA nanostructures are characterized by atomic force microscopy or electron microscopy, these techniques often lack the time-resolution to study dynamic processes. It is therefore of considerable interest to also apply fluorescence microscopic techniques to DNA nanostructures. Of particular importance here is the utilization of novel super-resolved microscopy methods that enable imaging beyond the classical diffraction limit.

Structural and morphological study of chemically synthesized CdSe thin films

NASA Astrophysics Data System (ADS)

Agrawal, P.; Singh, Randhir; Sharma, Jeewan; Sachdeva, M.; Singh, Anupinder; Bhargava, A.

2018-05-01

Nanocrystalline CdSe thin films were prepared by Chemical Bath Deposition (CBD) method using potassium nitrilo-triacetic acid cadmium complex and sodium selenosulphite. The as deposited films were red in color, uniform and well adherent to the glass substrate. These films were strongly dependent on the deposition parameters such as bath composition, deposition temperature and time. Films were annealed at 350 °C for four hours. The morphological, structural and optical properties were studied using X-ray diffraction (XRD), UV-VIS spectrophotometer measurements, scanning electron microscopy and atomic force microscopy. The XRD analysis confirmed that films are predominantly in hexagonal phase. Scanning electron micrograph shows that the grains are uniformly spread all over the film and each grain contains many nanocrystals with spherical shapes.

Swift heavy ion induced topography changes of Tin oxide thin films

NASA Astrophysics Data System (ADS)

Jaiswal, Manoj K.; Kumar, Avesh; Kanjilal, D.; Mohanty, T.

2012-12-01

Monodisperse tin oxide nanocrystalline thin films are grown on silicon substrates by electron beam evaporation method followed by 100 MeV silver ion bombardment with varying ion fluence from 5 × 1011 ions cm-2 to 1 × 1013 ions cm-2 at constant ion flux. Enhancement of crystallinity of thin films with fluence is observed from glancing angle X-ray diffraction studies. Morphological studies by atomic force microscopy reveal the changes in grain size from 25 nm to 44 nm with variation in ion fluence. The effect of initial surface roughness and adatom mobility on topography is reported. In this work correlation between ion beam induced defect concentration with topography and grain size distribution is emphasized.

Synthesis of nanodimensional TiO2 thin films.

PubMed

Thakurdesai, Madhavi; Mohanty, T; John, J; Rao, T K Gundu; Raychaudhuri, Pratap; Bhattacharyya, V; Kanjilal, D

2008-08-01

Nanodimensional TiO2 has wide application in the field of photocatalysis, photovoltaic and photochromic devices. In present investigation TiO2 thin films deposited by pulsed laser deposition method are irradiated by 100 MeV Ag ion beam to achieve growth of nanophases. The nanostructure evolution is characterized by atomic force microscopy (AFM). The phases of TiO2 formed after irradiation are identified by glancing angle X-ray diffraction and Raman spectroscopy. The particle radius estimated by AFM varies from 10-13 nm. Anatase phase of TiO2 is formed after irradiation. The blue shift observed in UV-VIS absorption spectra indicates the nanostructure formation. The shape and size of nanoparticles formed due to high electronic excitation depend upon thickness of the film.

Effect of In Situ Annealing Treatment on the Mobility and Morphology of TIPS-Pentacene-Based Organic Field-Effect Transistors.

PubMed

Yang, Fuqiang; Wang, Xiaolin; Fan, Huidong; Tang, Ying; Yang, Jianjun; Yu, Junsheng

2017-08-23

In this work, organic field-effect transistors (OFETs) with a bottom gate top contact structure were fabricated by using a spray-coating method, and the influence of in situ annealing treatment on the OFET performance was investigated. Compared to the conventional post-annealing method, the field-effect mobility of OFET with 60 °C in situ annealing treatment was enhanced nearly four times from 0.056 to 0.191 cm 2 /Vs. The surface morphologies and the crystallization of TIPS-pentacene films were characterized by optical microscope, atomic force microscope, and X-ray diffraction. We found that the increased mobility was mainly attributed to the improved crystallization and highly ordered TIPS-pentacene molecules.

Effect of In Situ Annealing Treatment on the Mobility and Morphology of TIPS-Pentacene-Based Organic Field-Effect Transistors

NASA Astrophysics Data System (ADS)

Yang, Fuqiang; Wang, Xiaolin; Fan, Huidong; Tang, Ying; Yang, Jianjun; Yu, Junsheng

2017-08-01

In this work, organic field-effect transistors (OFETs) with a bottom gate top contact structure were fabricated by using a spray-coating method, and the influence of in situ annealing treatment on the OFET performance was investigated. Compared to the conventional post-annealing method, the field-effect mobility of OFET with 60 °C in situ annealing treatment was enhanced nearly four times from 0.056 to 0.191 cm2/Vs. The surface morphologies and the crystallization of TIPS-pentacene films were characterized by optical microscope, atomic force microscope, and X-ray diffraction. We found that the increased mobility was mainly attributed to the improved crystallization and highly ordered TIPS-pentacene molecules.

Synthesis of TiN/a-Si3N4 thin film by using a Mather type dense plasma focus system

NASA Astrophysics Data System (ADS)

Hussain, T.; R., Ahmad; Khalid, N.; A. Umar, Z.; Hussnain, A.

2013-05-01

A 2.3 kJ Mather type pulsed plasma focus device was used for the synthesis of a TiN/a-Si3N4 thin film at room temperature. The film was characterized using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The XRD pattern confirms the growth of polycrystalline TiN thin film. The XPS results indicate that the synthesized film is non-stoichiometric and contains titanium nitride, silicon nitride, and a phase of silicon oxy-nitride. The SEM and AFM results reveal that the surface of the synthesized film is quite smooth with 0.59 nm roughness (root-mean-square).

Corrosion inhibition of aminated hydroxyl ethyl cellulose on mild steel in acidic condition.

PubMed

Sangeetha, Y; Meenakshi, S; Sairam Sundaram, C

2016-10-05

Aminated hydroxyethyl cellulose (AHEC) was synthesized, characterized using Fourier Transform Infrared spectroscopy (FTIR) and the corrosion inhibition of AHEC on mild steel in 1M HCl was studied using chemical and electrochemical studies. Results obtained in weight loss method showed that inhibition efficiency increased with increase in concentration of AHEC. The adsorption of the inhibitor on metal surface followed Frumkin isotherm. Polarization studies revealed that the AHEC inhibits through mixed mode. Thermodynamic parameters and activation energy were calculated and discussed. FTIR and X-ray diffraction studies (XRD) confirmed the adsorption of the inhibitor. The surface morphology was studied using Scanning Electron Microscope (SEM) and Atomic Force Microscopy (AFM). Copyright © 2016 Elsevier Ltd. All rights reserved.

A Capped Dipeptide Which Simultaneously Exhibits Gelation and Crystallization Behavior.

PubMed

Martin, Adam D; Wojciechowski, Jonathan P; Bhadbhade, Mohan M; Thordarson, Pall

2016-03-08

Short peptides capped at their N-terminus are often highly efficient gelators, yet notoriously difficult to crystallize. This is due to strong unidirectional interactions within fibers, resulting in structure propagation only along one direction. Here, we synthesize the N-capped dipeptide, benzimidazole-diphenylalanine, which forms both hydrogels and single crystals. Even more remarkably, we show using atomic force microscopy the coexistence of these two distinct phases. We then use powder X-ray diffraction to investigate whether the single crystal structure can be extrapolated to the molecular arrangement within the hydrogel. The results suggest parallel β-sheet arrangement as the dominant structural motif, challenging existing models for gelation of short peptides, and providing new directions for the future rational design of short peptide gelators.

Adiabatic Quantum Computing with Neutral Atoms

NASA Astrophysics Data System (ADS)

Hankin, Aaron; Biedermann, Grant; Burns, George; Jau, Yuan-Yu; Johnson, Cort; Kemme, Shanalyn; Landahl, Andrew; Mangan, Michael; Parazzoli, L. Paul; Schwindt, Peter; Armstrong, Darrell

2012-06-01

We are developing, both theoretically and experimentally, a neutral atom qubit approach to adiabatic quantum computation. Using our microfabricated diffractive optical elements, we plan to implement an array of optical traps for cesium atoms and use Rydberg-dressed ground states to provide a controlled atom-atom interaction. We will develop this experimental capability to generate a two-qubit adiabatic evolution aimed specifically toward demonstrating the two-qubit quadratic unconstrained binary optimization (QUBO) routine.

Atomically resolved structural determination of graphene and its point defects via extrapolation assisted phase retrieval

DOE Office of Scientific and Technical Information (OSTI.GOV)

Latychevskaia, Tatiana; Fink, Hans-Werner

Previously reported crystalline structures obtained by an iterative phase retrieval reconstruction of their diffraction patterns seem to be free from displaying any irregularities or defects in the lattice, which appears to be unrealistic. We demonstrate here that the structure of a nanocrystal including its atomic defects can unambiguously be recovered from its diffraction pattern alone by applying a direct phase retrieval procedure not relying on prior information of the object shape. Individual point defects in the atomic lattice are clearly apparent. Conventional phase retrieval routines assume isotropic scattering. We show that when dealing with electrons, the quantitatively correct transmission functionmore » of the sample cannot be retrieved due to anisotropic, strong forward scattering specific to electrons. We summarize the conditions for this phase retrieval method and show that the diffraction pattern can be extrapolated beyond the original record to even reveal formerly not visible Bragg peaks. Such extrapolated wave field pattern leads to enhanced spatial resolution in the reconstruction.« less

Auger electron diffraction study of V/Fe(100) interface formation

NASA Astrophysics Data System (ADS)

Huttel, Y.; Avila, J.; Asensio, M. C.; Bencok, P.; Richter, C.; Ilakovac, V.; Heckmann, O.; Hricovini, K.

1998-05-01

Vanadium atoms present a magnetic moment different to zero when they are part of a thin film deposited on Fe or as a bimetallic Fe-V alloy. The understanding of this phenomenon can only be achieved with a correct structural description of these types of systems. We report an Auger electron diffraction investigation of V films grown on body cubic centred (b.c.c.) Fe(100) substrates. Angular-scanned Auger electron diffraction (AED) patterns of V L 23M 23M 4 (473 eV) and Fe L 3VV (703 eV) show the formation of a well-ordered V/Fe interface even at room temperature. The AED patterns of V films in the range of vanadium submonolayer provide evidence of an isotropic Auger emission, indicating the absence of interdiffusion of V atoms into the Fe substrate and absence of cluster growth of the V film. The annealing of these films up to 400°C does not activate the substitution of the topmost Fe surface layers by V atoms.

Neutron diffraction study of a non-strichiometric Ni-Mn-Ga MSM alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ari-Gur, Pnina; Garlea, Vasile O

2013-01-01

The structure and chemical order of a Heusler alloy of non-stoichiometric composition Ni-Mn-Ga were studied using constant-wavelength (1.538 ) neutron diffraction at 363K and the diffraction pattern was refined using the FullProf software. At this temperature the structure is austenite (cubic) with Fm-3m space group and lattice constant of a = 5.83913(4) [ ]. The chemical order is of critical importance in these alloys, as Mn becomes antiferromagnetic when the atoms are closer than the radius of the 3d shell. In the studied alloy the refinement of the site occupancy showed that the 4b (Ga site) contained as much asmore » 22% Mn; that significantly alters the distances between the Mn atoms in the crystal and, as a result, also the exchange energy between some of the Mn atoms. Based on the refinement, the composition was determined to be Ni1.91Mn1.29Ga0.8« less

X-ray diffraction analysis of LiCu2O2 crystals with additives of silver atoms

NASA Astrophysics Data System (ADS)

Sirotinkin, V. P.; Bush, A. A.; Kamentsev, K. E.; Dau, H. S.; Yakovlev, K. A.; Tishchenko, E. A.

2015-09-01

Silver-containing LiCu2O2 crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1- x)CuO · 20 x AgNO3 · 20Li2CO3 (0 ≤ х ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu2O2 structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter с of the LiCu2O2 rhombic unit cell, a slight increase in parameter а, and a slight decrease in parameter b.

X-ray diffraction study of A- plane non-polar InN epilayer grown by MOCVD

NASA Astrophysics Data System (ADS)

Moret, Matthieu; Briot, Olivier; Gil, Bernard

2015-03-01

Strong polarisation-induced electric fields in C-plane oriented nitrides semiconductor layers reduce the performance of devices. Eliminating the polarization fields can be achieved by growing nitrides along non polar direction. We have grown non polar A-plane oriented InN on R-plane (1‾102) nitridated sapphire substrate by MOCVD. We have studied the structural anisotropy observed in these layers by analyzing High Resolution XRay Diffraction rocking curve (RC) experiments as a function of the in-plane beam orientation. A-plane InN epilayer have a unique epitaxial relationship on R-Plane sapphire and show a strong structural anisotropy. Full width at half maximum (FWHM) of the InN(11‾20) XRD RC values are contained between 44 and 81 Arcmin. FWHM is smaller when the diffraction occurs along the [0001] and the largest FWHM values, of the (11‾20) RC, are obtained when the diffraction occurs along the [1‾100] in-plane direction. Atomic Force Microscopy imaging revealed morphologies with well organized crystallites. The grains are structured along a unique crystallographic orientation of InN, leading to larger domains in this direction. This structural anisotropy can be, in first approximation, attributed to the difference in the domain sizes observed. XRD reciprocal space mappings (RSM) were performed in asymmetrical configuration on (13‾40) and (2‾202) diffraction plane. RSM are measured with a beam orientation corresponding to a maximal and a minimal width of the (11‾20) Rocking curves, respectively. A simple theoretical model is exposed to interpret the RSM. We concluded that the dominant contribution to the anisotropy is due to the scattering coherence length anisotropy present in our samples.

Structural studies of a crystalline insulin analog complex with protamine by atomic force microscopy.

PubMed Central

Yip, C M; Brader, M L; Frank, B H; DeFelippis, M R; Ward, M D

2000-01-01

Crystallographic studies of insulin-protamine complexes, such as neutral protamine Hagedorn (NPH) insulin, have been hampered by high crystal solvent content, small crystal dimensions, and extensive disorder in the protamine molecules. We report herein in situ tapping mode atomic force microscopy (TMAFM) studies of crystalline neutral protamine Lys(B28)Pro(B29) (NPL), a complex of Lys(B28)Pro(B29) insulin, in which the C-terminal prolyl and lysyl residues of human insulin are inverted, and protamine that is used as an intermediate time-action therapy for treating insulin-dependent diabetes. Tapping mode AFM performed at 6 degrees C on bipyramidally tipped tetragonal rod-shaped NPL crystals revealed large micron-sized islands separated by 44-A tall steps. Lattice images obtained by in situ TMAFM phase and height imaging on these islands were consistent with the arrangement of individual insulin-protamine complexes on the P4(1)2(1)2 (110) crystal plane of NPH, based on a low-resolution x-ray diffraction structure of NPH, arguing that the NPH and NPL insulins are isostructural. Superposition of the height and phase images indicated that tip-sample adhesion was larger in the interstices between NPL complexes in the (110) crystal plane than over the individual complexes. These results demonstrate the utility of low-temperature TMAFM height and phase imaging for the structural characterization of biomolecular complexes. PMID:10620310

Modeling of Amorphous Calcium Carbonate

NASA Astrophysics Data System (ADS)

Sinha, Sourabh; Rez, Peter

2011-10-01

Many species (e.g. sea urchin) form amorphous calcium carbonate (ACC) precursor phases that subsequently transform into crystalline CaCO3. It is certainly possible that ACC might have up to 10 wt% Mg and ˜3 wt% of water. The structure of ACC and mechanisms by which it transforms to crystalline phase are still unknown. Our goal here is to determine an atomic structure model that is consistent with diffraction and IR measurements of ACC. For this purpose a calcite supercell with 24 formula units (120 atoms) was constructed. Various configurations with 6 Mg atoms substituting for Ca (6 wt%) and 3-5 H2O molecules (2.25- 3.75 wt%) inserted in the spaces between Ca atoms, were relaxed using VASP. Most noticeable effects were the tilts of CO3 groups and distortion of Ca sub-lattice, especially in the case of water. The distributions of nearest Ca-Ca distance and CO3 tilts were extracted from those configurations. We also performed the same analysis starting with aragonite. Sampling from above distributions we built models for amorphous calcite/aragonite of size ˜1700 nm^3. We found that the induced distortions were not enough to generate a diffraction pattern typical of an amorphous material. Next we studied diffraction pattern of several nano-crystallites as recent studies suggest that amorphous calcite might be composed of nano- crystallites. We could then generate a diffraction pattern that appeared similar to that from ACC, for a nano-crystallite of size ˜2 nm^3.

Spontaneous lateral atomic recoil force close to a photonic topological material

NASA Astrophysics Data System (ADS)

Hassani Gangaraj, S. Ali; Hanson, George W.; Antezza, Mauro; Silveirinha, Mário G.

2018-05-01

We investigate the quantum recoil force acting on an excited atom close to the surface of a nonreciprocal photonic topological insulator (PTI). The main atomic emission channel is the unidirectional surface plasmon propagating at the PTI-vacuum interface, and we show that it enables a spontaneous lateral recoil force that scales at short distances as 1 /d4 , where d is the atom-PTI separation. Remarkably, the sign of the recoil force is polarization and orientation independent, and it occurs in a translation-invariant homogeneous system in thermal equilibrium. Surprisingly, the recoil force persists for very small values of the gyration pseudovector, which, for a biased plasma, corresponds to very low cyclotron frequencies. The ultrastrong recoil force is rooted in the quasihyperbolic dispersion of the surface plasmons. We consider both an initially excited atom and a continuous pump scenario, the latter giving rise to a steady lateral force whose direction can be changed at will by simply varying the orientation of the biasing magnetic field. Our predictions may be tested in experiments with cold Rydberg atoms and superconducting qubits.

Quantitative force measurements using frequency modulation atomic force microscopy—theoretical foundations

NASA Astrophysics Data System (ADS)

Sader, John E.; Uchihashi, Takayuki; Higgins, Michael J.; Farrell, Alan; Nakayama, Yoshikazu; Jarvis, Suzanne P.

2005-03-01

Use of the atomic force microscope (AFM) in quantitative force measurements inherently requires a theoretical framework enabling conversion of the observed deflection properties of the cantilever to an interaction force. In this paper, the theoretical foundations of using frequency modulation atomic force microscopy (FM-AFM) in quantitative force measurements are examined and rigorously elucidated, with consideration being given to both 'conservative' and 'dissipative' interactions. This includes a detailed discussion of the underlying assumptions involved in such quantitative force measurements, the presentation of globally valid explicit formulae for evaluation of so-called 'conservative' and 'dissipative' forces, discussion of the origin of these forces, and analysis of the applicability of FM-AFM to quantitative force measurements in liquid.

Influence of dust and mud on the optical, chemical, and mechanical properties of a pv protective glass

PubMed Central

Yilbas, Bekir Sami.; Ali, Haider; Khaled, Mazen M.; Al-Aqeeli, Nasser; Abu-Dheir, Numan; Varanasi, Kripa K.

2015-01-01

Recent developments in climate change have increased the frequency of dust storms in the Middle East. Dust storms significantly influence the performances of solar energy harvesting systems, particularly (photovoltaic) PV systems. The characteristics of the dust and the mud formed from this dust are examined using various analytical tools, including optical, scanning electron, and atomic force microscopies, X-ray diffraction, energy spectroscopy, and Fourier transform infrared spectroscopy. The adhesion, cohesion and frictional forces present during the removal of dry mud from the glass surface are determined using a microtribometer. Alkali and alkaline earth metal compounds in the dust dissolve in water to form a chemically active solution at the glass surface. This solution modifies the texture of the glass surface, thereby increasing the microhardness and decreasing the transmittance of the incident optical radiation. The force required to remove the dry mud from the glass surface is high due to the cohesive forces that result from the dried mud solution at the interface between the mud and the glass. The ability altering the characteristics of the glass surface could address the dust/mud-related limitations of protective surfaces and has implications for efficiency enhancements in solar energy systems. PMID:26514102

Electron diffraction and microscopy study of nanotubes and nanowires

NASA Astrophysics Data System (ADS)

Deniz, Hakan

Carbon nanotubes have many excellent properties that are strongly influenced by their atomic structure. The realization of the ultimate potential of carbon nanotubes in technological applications necessitates a precise control of the structure of as-grown nanotubes as well as the identification of their atomic structures. Transmission electron microscopy (TEM) is a technique that can deliver this by combining the high resolution imaging and electron diffraction simultaneously. In this study, a new catalyst system (the Co/Si) was investigated in the production of single-walled carbon nanotubes (SWNTs) by laser ablation. It was discovered that the Co/Si mixture as a catalyst was as successful as the Ni/Co in the synthesis of SWNTs. The isolated individual SWNTs were examined by using nanobeam electron diffraction for the structure identification and it was found that carbon nanotubes grown by this catalyst mixture tend to be slightly more metallic. The electron diffraction technique has been refined to establish a new methodology to determine the chirality of each shell in a carbon nanotube and it has been applied to determine the atomic structure of double-walled carbon nanotubes (DWNT), few-walled carbon nanotubes (FWNT) and multi-walled carbon nanotubes (MWNT). We observed that there is no strong correlation in the structure of two adjacent shells in DWNTs. Several FWNTs and MWNTs have been examined by our new electron diffraction method to determine their atomic structures and to test the efficiency and the reliability of this method for structure identification. We now suggest that a carbon nanotube of up to 25 shells can be studied and the chirality of each shell can be identified by this new technique. The guidelines for the automation of such procedure have been laid down and explained in this work. The atomic structure of tungsten disulfide (WS2) nanotubes was studied by using the methods developed for the structure determination of carbon nanotubes. The WS2 nanotubes are another example of the tube forming ability of the layered structures and a member of the family of inorganic fullerene-like structures. These nanotubes are much larger in diameter than carbon nanotubes. The tubes studied here have helicities less than 18° and usually have near zigzag structure. The short-range order (SRO) in the atomic structure of carbon soot produced by laser ablation was investigated using electron diffraction and radial distribution function (RDF) analysis. The effects of the furnace temperature and the metal catalyst on the SRO in the carbon soot were also studied. It was discovered that the SRO structure is the same for all carbon soot samples studied and is very similar to that of amorphous carbon. These techniques were also applied to determine the atomic structure of amorphous boron nanowires. We found out that the atomic structure of these boron nanowires agree well with the previously reported structure of bulk amorphous boron.

Mechanical response of silk crystalline units from force-distribution analysis.

PubMed

Xiao, Senbo; Stacklies, Wolfram; Cetinkaya, Murat; Markert, Bernd; Gräter, Frauke

2009-05-20

The outstanding mechanical toughness of silk fibers is thought to be caused by embedded crystalline units acting as cross links of silk proteins in the fiber. Here, we examine the robustness of these highly ordered beta-sheet structures by molecular dynamics simulations and finite element analysis. Structural parameters and stress-strain relationships of four different models, from spider and Bombyx mori silk peptides, in antiparallel and parallel arrangement, were determined and found to be in good agreement with x-ray diffraction data. Rupture forces exceed those of any previously examined globular protein many times over, with spider silk (poly-alanine) slightly outperforming Bombyx mori silk ((Gly-Ala)(n)). All-atom force distribution analysis reveals both intrasheet hydrogen-bonding and intersheet side-chain interactions to contribute to stability to similar extent. In combination with finite element analysis of simplified beta-sheet skeletons, we could ascribe the distinct force distribution pattern of the antiparallel and parallel silk crystalline units to the difference in hydrogen-bond geometry, featuring an in-line or zigzag arrangement, respectively. Hydrogen-bond strength was higher in antiparallel models, and ultimately resulted in higher stiffness of the crystal, compensating the effect of the mechanically disadvantageous in-line hydrogen-bond geometry. Atomistic and coarse-grained force distribution patterns can thus explain differences in mechanical response of silk crystals, opening up the road to predict full fiber mechanics.

Accurate X-ray diffraction studies of KTiOPO{sub 4} single crystals doped with niobium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Novikova, N. E., E-mail: natnov@ns.crys.ras.ru; Sorokina, N. I.; Alekseeva, O. A.

2017-01-15

Single crystals of potassium titanyl phosphate doped with 4% of niobium (КТР:4%Nb) and 6% of niobium (KTP:6%Nb) are studied by accurate X-ray diffraction at room temperature. The niobium atoms are localized near the Ti1 and Ti2 atomic positions, and their positions are for the first time refined independent of the titanium atomic positions. Maps of difference electron density in the vicinity of K1 and K2 atomic positions are analyzed. It is found that in the structure of crystal КТР:4%Nb, additional positions of K atoms are located farther from the main positions and from each other than in КТР and KTP:6%Nbmore » crystals. The nonuniform distribution of electron density found in the channels of the КТР:4%Nb structure is responsible for ~20% increase in the signal of second harmonic generation.« less

Electron Diffraction Evidence for the Ordering of Excess Nickel Atoms by Relation to Stoichiometry in Nickel-Rich Beta'-Nial Formation of a Nickel-Aluminum (Ni2al) Superlattices

NASA Technical Reports Server (NTRS)

Reynaud, F.

1988-01-01

In electron diffraction patterns of nickel-rich beta-NiAl alloys, many anomalies are observed. One of these is the appearance of diffuse intensity maxima between the reflexions of the B2 structure. This is explained by the short-range ordering of the excess nickel atoms on the simple cubic sublattice occupied only by aluminum atoms in the stoichiometric, perfectly ordered NiAl alloy. After annealing Ni 37.5 atomic percent Al and Ni 37.75 atomic percent Al for 1 week at 300 and 400 C, the diffuse intensity maxima transformed into sharp superstructure reflexions. These reflexions are explained by the formation of the four possible variants of an ordered hexagonal superstructure corresponding to the Ni2Al composition. This structure is closely related to the Ni2Al3 structure (same space group) formed by the ordering of vacancies on the nickel sublattice in aluminum-rich beta-NiAl alloys.

AtomicJ: An open source software for analysis of force curves

NASA Astrophysics Data System (ADS)

Hermanowicz, Paweł; Sarna, Michał; Burda, Kvetoslava; Gabryś, Halina

2014-06-01

We present an open source Java application for analysis of force curves and images recorded with the Atomic Force Microscope. AtomicJ supports a wide range of contact mechanics models and implements procedures that reduce the influence of deviations from the contact model. It generates maps of mechanical properties, including maps of Young's modulus, adhesion force, and sample height. It can also calculate stacks, which reveal how sample's response to deformation changes with indentation depth. AtomicJ analyzes force curves concurrently on multiple threads, which allows for high speed of analysis. It runs on all popular operating systems, including Windows, Linux, and Macintosh.

The study of VOPc thin film transistors on modified substrates

NASA Astrophysics Data System (ADS)

Song, De; Xu, Qi; Cheng, Hongcang; Li, Bao-zeng; Shang, Yubin

2018-02-01

The vanadyl phthalocyanine (VOPc) organic thin film transistors (OTFTs) were fabricated on the various organosilane self-assembled monolayer (SAM) modified substrates. And the effect of the surface properties on the performance of these transistors was studied. The atomic force morphologies and X-ray diffraction (XRD) spectrums of vanadyl phthalocyanine films on different SAM-modified surfaces were studied. They reveal that the terminal functional groups of organosilane affect the growth of VOPc film and device performance. The VOPc film on octadecyltrichlorosilane (OTS) modified substrate has larger crystal size and effective crystal thickness than those on phenyltrichlorosilane (PTS), 1H,1H,2H,2H-Perfluorodec-yltrichlorosilane (FDTS) as well as non-modified substrate, which contributes the mobility of corresponding device several and several dozen times relative to other ones. The effective crystal thickness and crystal grain size of VOPc film on PTS is between that on OTS treated and that on non-modified substrate due to the stronger attractive force between VOPc and SiO2. The VOPc films' performance and effective crystal thickness on FDTS treated are worse than that on PTS due to the existents of attractive force between -CF3 and VOPc.

Chemo-Mechanical Characteristics of Mud Formed from Environmental Dust Particles in Humid Ambient Air

PubMed Central

Hassan, Ghassan; Yilbas, B. S.; Said, Syed A. M.; Al-Aqeeli, N.; Matin, Asif

2016-01-01

Mud formed from environmental dust particles in humid ambient air significantly influences the performance of solar harvesting devices. This study examines the characterization of environmental dust particles and the chemo-mechanics of dry mud formed from dust particles. Analytical tools, including scanning electron microscopy, atomic force microscopy, energy dispersive spectroscopy, particle sizing, and X-ray diffraction, are used to characterize dry mud and dust particles. A micro/nano tribometer is used to measure the tangential force and friction coefficient while tensile tests are carried out to assess the binding forces of dry mud pellets. After dry mud is removed, mud residuals on the glass surface are examined and the optical transmittance of the glass is measured. Dust particles include alkaline compounds, which dissolve in water condensate and form a mud solution with high pH (pH = 7.5). The mud solution forms a thin liquid film at the interface of dust particles and surface. Crystals form as the mud solution dries, thus, increasing the adhesion work required to remove dry mud from the surface. Optical transmittance of the glass is reduced after dry mud is removed due to the dry mud residue on the surface. PMID:27445272

Chemo-Mechanical Characteristics of Mud Formed from Environmental Dust Particles in Humid Ambient Air.

PubMed

Hassan, Ghassan; Yilbas, B S; Said, Syed A M; Al-Aqeeli, N; Matin, Asif

2016-07-22

Mud formed from environmental dust particles in humid ambient air significantly influences the performance of solar harvesting devices. This study examines the characterization of environmental dust particles and the chemo-mechanics of dry mud formed from dust particles. Analytical tools, including scanning electron microscopy, atomic force microscopy, energy dispersive spectroscopy, particle sizing, and X-ray diffraction, are used to characterize dry mud and dust particles. A micro/nano tribometer is used to measure the tangential force and friction coefficient while tensile tests are carried out to assess the binding forces of dry mud pellets. After dry mud is removed, mud residuals on the glass surface are examined and the optical transmittance of the glass is measured. Dust particles include alkaline compounds, which dissolve in water condensate and form a mud solution with high pH (pH = 7.5). The mud solution forms a thin liquid film at the interface of dust particles and surface. Crystals form as the mud solution dries, thus, increasing the adhesion work required to remove dry mud from the surface. Optical transmittance of the glass is reduced after dry mud is removed due to the dry mud residue on the surface.

Structure resolution by electron diffraction tomography of the complex layered iron-rich Fe-2234-type Sr{sub 5}Fe{sub 6}O{sub 15.4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lepoittevin, Christophe, E-mail: christophe.lepoittevin@neel.cnrs.fr

2016-10-15

The crystal structure of the strontium ferrite Sr{sub 5}Fe{sub 6}O{sub 15.4}, was solved by direct methods on electron diffraction tomography data acquired on a transmission electron microscope. The refined cell parameters are a=27.4047(3) Å, b=5.48590(7) Å and c=42.7442(4) Å in Fm2m symmetry. Its structure is built up from the intergrowth sequence between a quadruple perovskite-type layer with a complex rock-salt (RS)-type block. In the latter iron atoms are found in two different environments : tetragonal pyramid and tetrahedron. The structural model was refined by Rietveld method based on the powder X-ray diffraction pattern. - Highlights: • Complex structure of Sr{submore » 5}Fe{sub 6}O{sub 15.4} solved by electron diffraction tomography. • Observed Fourier maps allow determining missing oxygen atoms in the structure. • Structural model refined from powder X-ray diffraction data. • Intergrowth between quadruple perovskite layer with double rock-salt-type layer.« less

Realistic sampling of amino acid geometries for a multipolar polarizable force field

PubMed Central

Hughes, Timothy J.; Cardamone, Salvatore

2015-01-01

The Quantum Chemical Topological Force Field (QCTFF) uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms in the molecular system. It is important that kriging operates on relevant and realistic training sets of molecular geometries. Therefore, we sampled single amino acid geometries directly from protein crystal structures stored in the Protein Databank (PDB). This sampling enhances the conformational realism (in terms of dihedral angles) of the training geometries. However, these geometries can be fraught with inaccurate bond lengths and valence angles due to artefacts of the refinement process of the X‐ray diffraction patterns, combined with experimentally invisible hydrogen atoms. This is why we developed a hybrid PDB/nonstationary normal modes (NM) sampling approach called PDB/NM. This method is superior over standard NM sampling, which captures only geometries optimized from the stationary points of single amino acids in the gas phase. Indeed, PDB/NM combines the sampling of relevant dihedral angles with chemically correct local geometries. Geometries sampled using PDB/NM were used to build kriging models for alanine and lysine, and their prediction accuracy was compared to models built from geometries sampled from three other sampling approaches. Bond length variation, as opposed to variation in dihedral angles, puts pressure on prediction accuracy, potentially lowering it. Hence, the larger coverage of dihedral angles of the PDB/NM method does not deteriorate the predictive accuracy of kriging models, compared to the NM sampling around local energetic minima used so far in the development of QCTFF. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26235784

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

NASA Astrophysics Data System (ADS)

Gruner, S.; Marczinke, J.; Hennet, L.; Hoyer, W.; Cuello, G. J.

2009-09-01

The atomic structure of the liquid NiSi and NiSi2 alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study.

PubMed

Gruner, S; Marczinke, J; Hennet, L; Hoyer, W; Cuello, G J

2009-09-23

The atomic structure of the liquid NiSi and NiSi(2) alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

Retrieval of the atomic displacements in the crystal from the coherent X-ray diffraction pattern.

PubMed

Minkevich, A A; Köhl, M; Escoubas, S; Thomas, O; Baumbach, T

2014-07-01

The retrieval of spatially resolved atomic displacements is investigated via the phases of the direct(real)-space image reconstructed from the strained crystal's coherent X-ray diffraction pattern. It is demonstrated that limiting the spatial variation of the first- and second-order spatial displacement derivatives improves convergence of the iterative phase-retrieval algorithm for displacements reconstructions to the true solution. This approach is exploited to retrieve the displacement in a periodic array of silicon lines isolated by silicon dioxide filled trenches.

Interface and Electronic Characterization of Thin Epitaxial Co3O4 Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vaz, C.A.; Zhu, Y.; Wang, H.-Q.

2009-01-15

The interface and electronic structure of thin ({approx} 20-74 nm) Co{sub 3}O{sub 4}(1 1 0) epitaxial films grown by oxygen-assisted molecular beam epitaxy on MgAl{sub 2}O{sub 4}(1 1 0) single crystal substrates have been investigated by means of real and reciprocal space techniques. As-grown film surfaces are found to be relatively disordered and exhibit an oblique low energy electron diffraction (LEED) pattern associated with the O-rich CoO{sub 2} bulk termination of the (1 1 0) surface. Interface and bulk film structure are found to improve significantly with post-growth annealing at 820 K in air and display sharp rectangular LEED patterns,more » suggesting a surface stoichiometry of the alternative Co{sub 2}O{sub 2} bulk termination of the (1 1 0) surface. Non-contact atomic force microscopy demonstrates the presence of wide terraces separated by atomic steps in the annealed films that are not present in the as-grown structures; the step height of {approx}2.7 {angstrom} corresponds to two atomic layers and confirms a single termination for the annealed films, consistent with the LEED results. A model of the (1 x 1) surfaces that allows for compensation of the polar surfaces is presented.« less

X-Ray photoelectron diffraction and photoelectron holography as methods for investigating the local atomic structure of the surface of solids

NASA Astrophysics Data System (ADS)

Kuznetsov, M. V.; Ogorodnikov, I. I.; Vorokh, A. S.

2014-01-01

The state-of-the-art theory and experimental applications of X-ray photoelectron diffraction (XPD) and photoelectron holography (PH) are discussed. These methods are rapidly progressing and serve to examine the surface atomic structure of solids, including nanostructures formed on surfaces during adsorption of gases, epitaxial film growth, etc. The depth of analysis by these methods is several nanometres, which makes it possible to characterize the positions of atoms localized both on and beneath the surface. A remarkable feature of the XPD and PH methods is their sensitivity to the type of examined atoms and, in the case of high energy resolution, to the particular chemical form of the element under study. The data on experimental applications of XPD and PH to studies of various surface structures are analyzed and generalized. The bibliography includes 121 references.

X-ray diffraction analysis of LiCu{sub 2}O{sub 2} crystals with additives of silver atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sirotinkin, V. P., E-mail: irotinkin.vladimir@mail.ru; Bush, A. A.; Kamentsev, K. E.

2015-09-15

Silver-containing LiCu{sub 2}O{sub 2} crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1-x)CuO · 20{sub x}AgNO{sub 3} · 20Li{sub 2}CO{sub 3} (0 ≤ x ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu{sub 2}O{sub 2} structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter c of the LiCu{sub 2}O{submore » 2} rhombic unit cell, a slight increase in parameter a, and a slight decrease in parameter b.« less

Hirshfeld atom refinement.

PubMed

Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-09-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

Hirshfeld atom refinement

PubMed Central

Capelli, Silvia C.; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-01-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu’s), all other structural parameters agree within less than 2 csu’s. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å. PMID:25295177

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

PubMed

van de Streek, Jacco; Neumann, Marcus A

2014-12-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

PubMed Central

van de Streek, Jacco; Neumann, Marcus A.

2014-01-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom. PMID:25449625

Laser-Assisted Atom Probe Tomography of Deformed Minerals: A Zircon Case Study.

PubMed

La Fontaine, Alexandre; Piazolo, Sandra; Trimby, Patrick; Yang, Limei; Cairney, Julie M

2017-04-01

The application of atom probe tomography to the study of minerals is a rapidly growing area. Picosecond-pulsed, ultraviolet laser (UV-355 nm) assisted atom probe tomography has been used to analyze trace element mobility within dislocations and low-angle boundaries in plastically deformed specimens of the nonconductive mineral zircon (ZrSiO4), a key material to date the earth's geological events. Here we discuss important experimental aspects inherent in the atom probe tomography investigation of this important mineral, providing insights into the challenges in atom probe tomography characterization of minerals as a whole. We studied the influence of atom probe tomography analysis parameters on features of the mass spectra, such as the thermal tail, as well as the overall data quality. Three zircon samples with different uranium and lead content were analyzed, and particular attention was paid to ion identification in the mass spectra and detection limits of the key trace elements, lead and uranium. We also discuss the correlative use of electron backscattered diffraction in a scanning electron microscope to map the deformation in the zircon grains, and the combined use of transmission Kikuchi diffraction and focused ion beam sample preparation to assist preparation of the final atom probe tip.

New insights into microstructural evolution of epitaxial Ni-Mn-Ga films on MgO (1 0 0) substrate by high-resolution X-ray diffraction and orientation imaging investigations

NASA Astrophysics Data System (ADS)

Sharma, Amit; Mohan, Sangeneni; Suwas, Satyam

2018-04-01

In this work, a detailed investigation has been performed on hetero-epitaxial growth and microstructural evolution in highly oriented Ni-Mn-Ga (1 0 0) films grown on MgO (1 0 0) substrate using high-resolution X-ray diffraction and orientation imaging microscopy. Mosaicity of the films has been analysed in terms of tilt angle, twist angle, lateral and vertical coherence length and threading dislocation densities by performing rocking curve measurements and reciprocal space mapping. Density of edge dislocations is found to be an order of magnitude higher than the density of screw dislocations, irrespective of film thickness. X-ray pole figure measurements have revealed an orientation relationship of ? || (1 0 0)MgO; ? || [0 0 1]MgO between the film and substrate. Microstructure predicted by X-ray diffraction is in agreement with that obtained from electron microscopy and atomic force microscopy. The evolution of microstructure in the film with increasing thickness has been explained vis-à-vis dislocation generation and growth mechanisms. Orientation imaging microscopy observations indicate evolutionary growth of film by overgrowth mechanism. Decrease in coercivity with film thickness has been explained as an interplay between stress field developed due to crystal defects and magnetic domain pinning due to surface roughness.

A look inside epitaxial cobalt-on-fluorite nanoparticles with three-dimensional reciprocal space mapping using GIXD, RHEED and GISAXS.

PubMed

Suturin, S M; Fedorov, V V; Korovin, A M; Valkovskiy, G A; Konnikov, S G; Tabuchi, M; Sokolov, N S

2013-08-01

In this work epitaxial growth of cobalt on CaF 2 (111), (110) and (001) surfaces has been extensively studied. It has been shown by atomic force microscopy that at selected growth conditions stand-alone faceted Co nanoparticles are formed on a fluorite surface. Grazing-incidence X-ray diffraction (GIXD) and reflection high-energy electron diffraction (RHEED) studies have revealed that the particles crystallize in the face-centered cubic lattice structure otherwise non-achievable in bulk cobalt under normal conditions. The particles were found to inherit lattice orientation from the underlying CaF 2 layer. Three-dimensional reciprocal space mapping carried out using X-ray and electron diffraction has revealed that there exist long bright 〈111〉 streaks passing through the cobalt Bragg reflections. These streaks are attributed to stacking faults formed in the crystal lattice of larger islands upon coalescence of independently nucleated smaller islands. Distinguished from the stacking fault streaks, crystal truncation rods perpendicular to the {111} and {001} particle facets have been observed. Finally, grazing-incidence small-angle X-ray scattering (GISAXS) has been applied to decouple the shape-related scattering from that induced by the crystal lattice defects. Particle faceting has been verified by modeling the GISAXS patterns. The work demonstrates the importance of three-dimensional reciprocal space mapping in the study of epitaxial nanoparticles.

A look inside epitaxial cobalt-on-fluorite nanoparticles with three-dimensional reciprocal space mapping using GIXD, RHEED and GISAXS

PubMed Central

Suturin, S. M.; Fedorov, V. V.; Korovin, A. M.; Valkovskiy, G. A.; Konnikov, S. G.; Tabuchi, M.; Sokolov, N. S.

2013-01-01

In this work epitaxial growth of cobalt on CaF2(111), (110) and (001) surfaces has been extensively studied. It has been shown by atomic force microscopy that at selected growth conditions stand-alone faceted Co nanoparticles are formed on a fluorite surface. Grazing-incidence X-ray diffraction (GIXD) and reflection high-energy electron diffraction (RHEED) studies have revealed that the particles crystallize in the face-centered cubic lattice structure otherwise non-achievable in bulk cobalt under normal conditions. The particles were found to inherit lattice orientation from the underlying CaF2 layer. Three-dimensional reciprocal space mapping carried out using X-ray and electron diffraction has revealed that there exist long bright 〈111〉 streaks passing through the cobalt Bragg reflections. These streaks are attributed to stacking faults formed in the crystal lattice of larger islands upon coalescence of independently nucleated smaller islands. Distinguished from the stacking fault streaks, crystal truncation rods perpendicular to the {111} and {001} particle facets have been observed. Finally, grazing-incidence small-angle X-ray scattering (GISAXS) has been applied to decouple the shape-related scattering from that induced by the crystal lattice defects. Particle faceting has been verified by modeling the GISAXS patterns. The work demonstrates the importance of three-dimensional reciprocal space mapping in the study of epitaxial nanoparticles. PMID:24046491

Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

PubMed

Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

2016-09-21

We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

Electrochemical fabrication of nanoporous copper films in choline chloride-urea deep eutectic solvent.

PubMed

Zhang, Q B; Abbott, Andrew P; Yang, C

2015-06-14

Nanoporous copper films were fabricated by a facile electrochemical alloying/dealloying process without the need of a template. A deep eutectic solvent made from choline chloride (ChCl) and urea was used with zinc oxide as the metal salt. Cyclic voltammetry was used to characterise the electrochemical reduction of zinc and follow Cu-Zn alloy formation on the copper substrate at elevated temperatures from 353 to 393 K. The alloy formation was confirmed by X-ray diffraction spectra. 3D, open and bicontinuous nanoporous copper films were obtained by in situ electrochemically etching (dealloying) of the zinc component in the Cu-Zn surface alloys at an appropriate potential (-0.4 V vs. Ag). This dealloying process was found to be highly temperature dependent and surface diffusion controlled, which involved the self-assembly of copper atoms at the alloy/electrolyte interface. Additionally, the effects of the deposition parameters, including deposition temperature, current density as well as total charge density on resulting the microstructure were investigated by scanning electron microscopy, and atomic force microscope.

Thermal stability of epitaxial SrRuO3 films as a function of oxygen pressure

NASA Astrophysics Data System (ADS)

Lee, Ho Nyung; Christen, Hans M.; Chisholm, Matthew F.; Rouleau, Christopher M.; Lowndes, Douglas H.

2004-05-01

The thermal stability of electrically conducting SrRuO3 thin films grown by pulsed-laser deposition on (001) SrTiO3 substrates has been investigated by atomic force microscopy and reflection high-energy electron diffraction (RHEED) under reducing conditions (25-800 °C in 10-7-10-2 Torr O2). The as-grown SrRuO3 epitaxial films exhibit atomically flat surfaces with single unit-cell steps, even after exposure to air at room temperature. The films remain stable at temperatures as high as 720 °C in moderate oxygen ambients (>1 mTorr), but higher temperature anneals at lower pressures result in the formation of islands and pits due to the decomposition of SrRuO3. Using in situ RHEED, a temperature and oxygen pressure stability map was determined, consistent with a thermally activated decomposition process having an activation energy of 88 kJ/mol. The results can be used to determine the proper conditions for growth of additional epitaxial oxide layers on high quality electrically conducting SrRuO3.

Ta2O5 Polycrystalline Silicon Capacitors with CF4 Plasma Treatment

NASA Astrophysics Data System (ADS)

Kao, Chyuan-Haur; Chen, Hsiang

2012-04-01

In this research, the effects of CF4 plasma treatment with post annealing on the electrical characteristics and material properties of Ta2O5 dielectrics were determined. The dielectric performance characteristics of samples under different treatment conditions were measured using equivalent oxide thickness (EOT), current density-electric field (J-E) characteristics, gate voltage shift versus time, and Weibull plots. In addition, X-ray diffraction (XRD) analysis provided insight into the changes in crystalline structure, atomic force microscopy (AFM) measurements visualized the surface roughness, and secondary ion mass spectroscopy (SIMS) revealed the distribution of fluorine ions inside the dielectric samples. Findings indicate that dielectric performance can be significantly improved by CF4 plasma treatment for 1 min with post annealing at 800 °C. The improvements in electrical characteristics were caused by the appropriate incorporation of the fluorine atoms and the removal of the dangling bonds and traps. The Ta2O5 dielectric incorporated with appropriate CF4 plasma and annealing treatments shows great promise for future generation of nonvolatile memory applications.

Tunability of morphological properties of Nd-doped TiO2 thin films

NASA Astrophysics Data System (ADS)

Rehan, Imran; Sultana, Sabiha; Khan, Nauman; Qamar, Zahid; Rehan, Kamran

2016-11-01

In this work, an endeavor is made toward structural assessment and morphological variation of titanium dioxide (TiO2) thin films when doped with neodymium (Nd). The electron beam deposition technique was employed to fabricate Nd-based TiO2 thin films on n-Type Si substrates. Nd concentration was varied from 0.0 to 2.0 atomic percent (at.%) under identical growth environments. The films were deposited in an oxygen-deficient environment to cause the growth of rutile phases. Energy dispersive x-ray spectroscopy confirmed the presence and variation of Nd dopant in TiO2. X-ray diffraction analysis showed the transformation of amorphous structures of the as-grown samples to anatase polycrystalline after annealing at 500 °C, while atomic force microscopy exposed linearity in grain density in as-grown samples with doping until 1 at.%. Raman spectrums of as-grown and annealed samples revealed the growth of the anatase phase in the annealed samples. Based on these results it can be proposed that Nd doping has pronounced effects on the structural characteristics of TiO2 thin films.

The 2DX robot: a membrane protein 2D crystallization Swiss Army knife.

PubMed

Iacovache, Ioan; Biasini, Marco; Kowal, Julia; Kukulski, Wanda; Chami, Mohamed; van der Goot, F Gisou; Engel, Andreas; Rémigy, Hervé-W

2010-03-01

Among the state-of-the-art techniques that provide experimental information at atomic scale for membrane proteins, electron crystallography, atomic force microscopy and solid state NMR make use of two-dimensional crystals. We present a cyclodextrin-driven method for detergent removal implemented in a fully automated robot. The kinetics of the reconstitution processes is precisely controlled, because the detergent complexation by cyclodextrin is of stoichiometric nature. The method requires smaller volumes and lower protein concentrations than established 2D crystallization methods, making it possible to explore more conditions with the same amount of protein. The method yielded highly ordered 2D crystals diffracting to high resolution from the pore-forming toxin Aeromonas hydrophila aerolysin (2.9A), the plant aquaporin SoPIP2;1 (3.1A) and the human aquaporin-8 (hAQP8; 3.3A). This new method outperforms traditional 2D crystallization approaches in terms of accuracy, flexibility, throughput, and allows the usage of detergents having low critical micelle concentration (CMC), which stabilize the structure of membrane proteins in solution. (c) 2009 Elsevier Inc. All rights reserved.

MEMS based Low Cost Piezoresistive Microcantilever Force Sensor and Sensor Module

PubMed Central

Pandya, H. J.; Kim, Hyun Tae; Roy, Rajarshi; Desai, Jaydev P.

2014-01-01

In the present work, we report fabrication and characterization of a low-cost MEMS based piezoresistive micro-force sensor with SU-8 tip using laboratory made silicon-on-insulator (SOI) substrate. To prepare SOI wafer, silicon film (0.8 µm thick) was deposited on an oxidized silicon wafer using RF magnetron sputtering technique. The films were deposited in Argon (Ar) ambient without external substrate heating. The material characteristics of the sputtered deposited silicon film and silicon film annealed at different temperatures (400–1050°C) were studied using atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques. The residual stress of the films was measured as a function of annealing temperature. The stress of the as-deposited films was observed to be compressive and annealing the film above 1050°C resulted in a tensile stress. The stress of the film decreased gradually with increase in annealing temperature. The fabricated cantilevers were 130 µm in length, 40 µm wide and 1.0 µm thick. A series of force-displacement curves were obtained using fabricated microcantilever with commercial AFM setup and the data were analyzed to get the spring constant and the sensitivity of the fabricated microcantilever. The measured spring constant and sensitivity of the sensor was 0.1488N/m and 2.7mV/N. The microcantilever force sensor was integrated with an electronic module that detects the change in resistance of the sensor with respect to the applied force and displays it on the computer screen. PMID:24855449

MEMS based Low Cost Piezoresistive Microcantilever Force Sensor and Sensor Module.

PubMed

Pandya, H J; Kim, Hyun Tae; Roy, Rajarshi; Desai, Jaydev P

2014-03-01

In the present work, we report fabrication and characterization of a low-cost MEMS based piezoresistive micro-force sensor with SU-8 tip using laboratory made silicon-on-insulator (SOI) substrate. To prepare SOI wafer, silicon film (0.8 µm thick) was deposited on an oxidized silicon wafer using RF magnetron sputtering technique. The films were deposited in Argon (Ar) ambient without external substrate heating. The material characteristics of the sputtered deposited silicon film and silicon film annealed at different temperatures (400-1050°C) were studied using atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques. The residual stress of the films was measured as a function of annealing temperature. The stress of the as-deposited films was observed to be compressive and annealing the film above 1050°C resulted in a tensile stress. The stress of the film decreased gradually with increase in annealing temperature. The fabricated cantilevers were 130 µm in length, 40 µm wide and 1.0 µm thick. A series of force-displacement curves were obtained using fabricated microcantilever with commercial AFM setup and the data were analyzed to get the spring constant and the sensitivity of the fabricated microcantilever. The measured spring constant and sensitivity of the sensor was 0.1488N/m and 2.7mV/N. The microcantilever force sensor was integrated with an electronic module that detects the change in resistance of the sensor with respect to the applied force and displays it on the computer screen.

Multiloop atom interferometer measurements of chameleon dark energy in microgravity

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-02-01

Chameleon field is one of the promising candidates of dark energy scalar fields. As in all viable candidate field theories, a screening mechanism is implemented to be consistent with all existing tests of general relativity. The screening effect in the chameleon theory manifests its influence limited only to the thin outer layer of a bulk object, thus producing extra forces orders of magnitude weaker than that of the gravitational force of the bulk. For pointlike particles such as atoms, the depth of screening is larger than the size of the particle, such that the screening mechanism is ineffective and the chameleon force is fully expressed on the atomic test particles. Extra force measurements using atom interferometry are thus much more sensitive than bulk mass based measurements, and indeed have placed the most stringent constraints on the parameters characterizing chameleon field. In this paper, we present a conceptual measurement approach for chameleon force detection using atom interferometry in microgravity, in which multiloop atom interferometers exploit specially designed periodic modulation of chameleon fields. We show that major systematics of the dark energy force measurements, i.e., effects of gravitational forces and their gradients, can be suppressed below all hypothetical chameleon signals in the parameter space of interest.

Revision of the Li13Si4 structure.

PubMed

Zeilinger, Michael; Fässler, Thomas F

2013-11-06

Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li-Si system is the phase Li13Si4 (trideca-lithium tetra-silicide), the structure of which has been determined previously [Frank et al. (1975 ▶). Z. Naturforsch. Teil B, 30, 10-13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i) the introduction of a split position for one Li site [occupancy ratio 0.838 (7):0.162 (7)], (ii) the anisotropic refinement of atomic displacement parameters for all atoms, and (iii) a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si-Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si-Si dumbbells at z = 0.5.

Nonmonotonic velocity dependence of atomic friction.

PubMed

Reimann, Peter; Evstigneev, Mykhaylo

2004-12-03

We propose a theoretical model for friction force microscopy experiments with special emphasis on the realistic description of dissipation and inertia effects. Its main prediction is a nonmonotonic dependence of the friction force upon the sliding velocity of the atomic force microscope tip relative to an atomically flat surface. The region around the force maximum can be approximately described by a universal scaling law and should be observable under experimentally realistic conditions.

Digital lock-in detection of site-specific magnetism in magnetic materials

DOEpatents

Haskel, Daniel [Naperville, IL; Lang, Jonathan C [Naperville, IL; Srajer, George [Oak Park, IL

2008-07-22

The polarization and diffraction characteristics of x-rays incident upon a magnetic material are manipulated to provide a desired magnetic sensitivity in the material. The contrast in diffracted intensity of opposite helicities of circularly polarized x-rays is measured to permit separation of magnetic signals by element type and by atomic environment. This allows for the direct probing of magnetic signals from elements of the same species in nonequivalent atomic environments to better understand the behavior and characteristics of permanent magnetic materials. By using known crystallographic information together with manipulation of the polarization of x-rays having energies tuned near element-specific electronic excitations and by detecting and comparing the incident and diffracted photons at the same frequency, more accurate magnetic measurements can be made over shorter observation periods.

Real-time powder diffraction studies of energy materials under non-equilibrium conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, Vanessa K.; Auckett, Josie E.; Pang, Wei-Kong

Energy materials form the central part of energy devices. An essential part of their function is the ability to reversibly host charge or energy carriers, and analysis of their phase composition and structure in real time under non-equilibrium conditions is mandatory for a full understanding of their atomic-scale functional mechanism. Real-time powder diffraction is increasingly being applied for this purpose, forming a critical step in the strategic chemical engineering of materials with improved behaviour. This topical review gives examples of real-time analysis using powder diffraction of rechargeable battery electrodes and porous sorbent materials used for the separation and storage ofmore » energy-relevant gases to demonstrate advances in the insights which can be gained into their atomic-scale function.« less

Real-time powder diffraction studies of energy materials under non-equilibrium conditions

PubMed Central

Peterson, Vanessa K.; Auckett, Josie E.; Pang, Wei-Kong

2017-01-01

Energy materials form the central part of energy devices. An essential part of their function is the ability to reversibly host charge or energy carriers, and analysis of their phase composition and structure in real time under non-equilibrium conditions is mandatory for a full understanding of their atomic-scale functional mechanism. Real-time powder diffraction is increasingly being applied for this purpose, forming a critical step in the strategic chemical engineering of materials with improved behaviour. This topical review gives examples of real-time analysis using powder diffraction of rechargeable battery electrodes and porous sorbent materials used for the separation and storage of energy-relevant gases to demonstrate advances in the insights which can be gained into their atomic-scale function. PMID:28989711

On effective and optical resolutions of diffraction data sets.

PubMed

Urzhumtseva, Ludmila; Klaholz, Bruno; Urzhumtsev, Alexandre

2013-10-01

In macromolecular X-ray crystallography, diffraction data sets are traditionally characterized by the highest resolution dhigh of the reflections that they contain. This measure is sensitive to individual reflections and does not refer to the eventual data incompleteness and anisotropy; it therefore does not describe the data well. A physically relevant and robust measure that provides a universal way to define the `actual' effective resolution deff of a data set is introduced. This measure is based on the accurate calculation of the minimum distance between two immobile point scatterers resolved as separate peaks in the Fourier map calculated with a given set of reflections. This measure is applicable to any data set, whether complete or incomplete. It also allows characterizion of the anisotropy of diffraction data sets in which deff strongly depends on the direction. Describing mathematical objects, the effective resolution deff characterizes the `geometry' of the set of measured reflections and is irrelevant to the diffraction intensities. At the same time, the diffraction intensities reflect the composition of the structure from physical entities: the atoms. The minimum distance for the atoms typical of a given structure is a measure that is different from and complementary to deff; it is also a characteristic that is complementary to conventional measures of the data-set quality. Following the previously introduced terms, this value is called the optical resolution, dopt. The optical resolution as defined here describes the separation of the atomic images in the `ideal' crystallographic Fourier map that would be calculated if the exact phases were known. The effective and optical resolution, as formally introduced in this work, are of general interest, giving a common `ruler' for all kinds of crystallographic diffraction data sets.

Development of a force sensor using atom interferometry to constrain theories on dark matter and dark energy

NASA Astrophysics Data System (ADS)

Schlupf, Chandler; Niederriter, Robert; Bohr, Eliot; Khamis, Sami; Park, Youna; Szwed, Erik; Hamilton, Paul

2017-04-01

Atom interferometry has been used in many precision measurements such as Newton's gravitational constant, the fine structure constant, and tests of the equivalence principle. We will perform atom interferometry in an optical lattice to measure the force felt by an atom due to a test mass in search of new forces suggested by dark matter and dark energy theories. We will be developing a new apparatus using laser-cooled ytterbium to continuously measure this force by observing their Bloch oscillations. Interfering atoms in an optical lattice allows continuous measurements in a small volume over a long period of time, enabling our device to be sensitive to time-varying forces while minimizing vibrational noise. We present the details of this experiment and the progress on it thus far.

Concept for room temperature single-spin tunneling force microscopy with atomic spatial resolution

NASA Astrophysics Data System (ADS)

Payne, Adam

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy (AFM) system noise. The results show that the approach could provide single-spin measurement of electrically isolated defect states with atomic spatial resolution at room temperature.

Atomic-resolution single-spin magnetic resonance detection concept based on tunneling force microscopy

NASA Astrophysics Data System (ADS)

Payne, A.; Ambal, K.; Boehme, C.; Williams, C. C.

2015-05-01

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single-electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy system noise. The results show that the approach could provide single-spin measurement of electrically isolated qubit states with atomic spatial resolution at room temperature.

Optical theorem for acoustic non-diffracting beams and application to radiation force and torque

PubMed Central

Zhang, Likun; Marston, Philip L.

2013-01-01

Acoustical and optical non-diffracting beams are potentially useful for manipulating particles and larger objects. An extended optical theorem for a non-diffracting beam was given recently in the context of acoustics. The theorem relates the extinction by an object to the scattering at the forward direction of the beam’s plane wave components. Here we use this theorem to examine the extinction cross section of a sphere centered on the axis of the beam, with a non-diffracting Bessel beam as an example. The results are applied to recover the axial radiation force and torque on the sphere by the Bessel beam. PMID:24049681

Surface Biology of DNA by Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Hansma, Helen G.

2001-10-01

The atomic force microscope operates on surfaces. Since surfaces occupy much of the space in living organisms, surface biology is a valid and valuable form of biology that has been difficult to investigate in the past owing to a lack of good technology. Atomic force microscopy (AFM) of DNA has been used to investigate DNA condensation for gene therapy, DNA mapping and sizing, and a few applications to cancer research and to nanotechnology. Some of the most exciting new applications for atomic force microscopy of DNA involve pulling on single DNA molecules to obtain measurements of single-molecule mechanics and thermodynamics.

Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains.

PubMed

Sabater, Carlos; Untiedt, Carlos; van Ruitenbeek, Jan M

2015-01-01

This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a 'Berry force'. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose.

Phase modulation atomic force microscope with true atomic resolution

NASA Astrophysics Data System (ADS)

Fukuma, Takeshi; Kilpatrick, Jason I.; Jarvis, Suzanne P.

2006-12-01

We have developed a dynamic force microscope (DFM) working in a novel operation mode which is referred to as phase modulation atomic force microscopy (PM-AFM). PM-AFM utilizes a fixed-frequency excitation signal to drive a cantilever, which ensures stable imaging even with occasional tip crash and adhesion to the surface. The tip-sample interaction force is detected as a change of the phase difference between the cantilever deflection and excitation signals and hence the time response is not influenced by the Q factor of the cantilever. These features make PM-AFM more suitable for high-speed imaging than existing DFM techniques such as amplitude modulation and frequency modulation atomic force microscopies. Here we present the basic principle of PM-AFM and the theoretical limit of its performance. The design of the developed PM-AFM is described and its theoretically limited noise performance is demonstrated. Finally, we demonstrate the true atomic resolution imaging capability of the developed PM-AFM by imaging atomic-scale features of mica in water.

Ultrafast electron diffraction optimized for studying structural dynamics in thin films and monolayers

PubMed Central

Badali, D. S.; Gengler, R. Y. N.; Miller, R. J. D.

2016-01-01

A compact electron source specifically designed for time-resolved diffraction studies of free-standing thin films and monolayers is presented here. The sensitivity to thin samples is achieved by extending the established technique of ultrafast electron diffraction to the “medium” energy regime (1–10 kV). An extremely compact design, in combination with low bunch charges, allows for high quality diffraction in a lensless geometry. The measured and simulated characteristics of the experimental system reveal sub-picosecond temporal resolution, while demonstrating the ability to produce high quality diffraction patterns from atomically thin samples. PMID:27226978

Chemical bonding in TiSb(2) and VSb(2): a quantum chemical and experimental study.

PubMed

Armbrüster, Marc; Schnelle, Walter; Schwarz, Ulrich; Grin, Yuri

2007-08-06

The chemical bonding in the isostructural intermetallic compounds TiSb2 and VSb2, crystallizing in the CuAl2 type, was investigated by means of quantum chemical calculations, particularly the electron localization function (ELF), as well as by Raman spectroscopy, Hall effect and conductivity measurements on oriented single crystals, and high-pressure X-ray powder diffraction. The homogeneity ranges of the compounds were determined by powder X-ray diffraction, WDXS, and DSC measurements. TiSb2 exhibits no significant homogeneity range, while VSb2 shows a small homogeneity range of approximately 0.3 at. %. According to the ELF calculations, the Sb atoms form dumbbells via a two-center two-electron bond, while the T atoms (T = Ti, V) build up chains along the crystallographic c-axis. Both building units are connected by covalent T-Sb-T three-center bonds, thus forming a three-dimensional network. The strength of the bonds involving Sb was determined by fitting a force constant model to the vibrational mode frequencies observed by polarized Raman measurements on oriented single crystals. The resulting bond order of the Sb2 dumbbells is 1, while the strength of the three-center bonds resembles a bond order of 1.5. The weak pressure dependence of the c/a ratio confirms the slightly different bonding picture in TiSb2 compared to that in CuAl2. Electrical transport measurements show the presence of free charge carriers, as well as a metal-like temperature dependence of the electrical resistivity.

Coherent Soft X-ray Diffraction Imaging of Coliphage PR772 at the Linac Coherent Light Source

DOE Data Explorer

Reddy, Hemanth, K.N.

2017-01-05

A dataset of coherent soft X-ray diffraction images of Coliphage PR772 virus, collected at the Atomic Molecular Optics (AMO) beamline with pnCCD detectors in the LAMP instrument at the Linac Coherent Light Source.

Structural and mechanical properties of hydroxyapatite coatings formed by ion-beam assisted deposition

NASA Astrophysics Data System (ADS)

Zykova, A.; Safonov, V.; Dudin, S.; Yakovin, S.; Donkov, N.; Ghaemi, M. H.; Szkodo, M.; Antoszkiewicz, M.; Szyfelbain, M.; Czaban, A.

2018-03-01

The ion-beam assisted deposition (IBAD) is an advanced method capable of producing crystalline coatings at low temperatures. We determined the characteristics of hydroxyapatite Ca10(PO4)6(OH)2 target and coatings formed by IBAD using X-ray photoemission spectroscopy (XPS), X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM) and energy dispersive X-ray (EDX). The composition of the coatings’ cross-section and surface was close to those of the target. The XPS spectra showed that the binding energy values of Ca (2p1/2, 2p3/2), P (2p3/2), and O 1s levels are related to the hydroxyapatite phase. The coatings demonstrate an optimal H/E ratio, and a good resistance to scratch tests.

Temperature-assisted morphological transition in CuPc thin films

NASA Astrophysics Data System (ADS)

Bae, Yu Jeong; Pham, Thi Kim Hang; Kim, Tae Hee

2016-05-01

Ex-situ and in-situ morphological analyses were performed for Cu-phthalocyanine (CuPc) organic semiconductor films by using atomic force microscopy (AFM) and reflection high-energy electron diffraction (RHEED). The focus was the effects of post-annealing on the structural characteristics of CuPc films grown on MgO(001) layers by using an ultra-high-vacuum thermal evaporator. Sphere-to-nanofibril and 2-D to 3-D morphological transitions were observed with increasing CuPc thickness beyond 3 nm. The surface morphology and the crystallinity were drastically improved after an additional cooling of the post-annealed CuPc films thinner than 3 nm. Our results highlight that molecular orientation and structural ordering can be effectively controlled by using different temperature treatments and a proper combination of material, film thickness, and substrate.

The Effect of Growth Environment on the Morphological and Extended Defect Evolution in GaN Grown by Metalorganic Chemical Vapor Deposition

NASA Astrophysics Data System (ADS)

Fini, P.; Wu, X.; Tarsa, E.; Golan, Y.; Srikant, V.; Keller, S.; Denbaars, S.; Speck, J.

1998-08-01

The evolution of morphology and associated extended defects in GaN thin films grown on sapphire by metalorganic chemical vapor deposition (MOCVD) are shown to depend strongly on the growth environment. For the commonly used two-step growth process, a change in growth parameter such as reactor pressure influences the initial high temperature (HT) GaN growth mechanism. By means of transmission electron microscopy (TEM), atomic force microscopy (AFM), and high resolution X-ray diffraction (HRXRD) measurements, it is shown that the initial density of HT islands on the nucleation layer (NL) and subsequently the threading dislocation density in the HT GaN film may be directly controlled by tailoring the initial HT GaN growth conditions.

Damage mechanisms of MoN/SiN multilayer optics for next-generation pulsed XUV light sources.

PubMed

Sobierajski, R; Bruijn, S; Khorsand, A R; Louis, E; van de Kruijs, R W E; Burian, T; Chalupsky, J; Cihelka, J; Gleeson, A; Grzonka, J; Gullikson, E M; Hajkova, V; Hau-Riege, S; Juha, L; Jurek, M; Klinger, D; Krzywinski, J; London, R; Pelka, J B; Płociński, T; Rasiński, M; Tiedtke, K; Toleikis, S; Vysin, L; Wabnitz, H; Bijkerk, F

2011-01-03

We investigated the damage mechanism of MoN/SiN multilayer XUV optics under two extreme conditions: thermal annealing and irradiation with single shot intense XUV pulses from the free-electron laser facility in Hamburg - FLASH. The damage was studied "post-mortem" by means of X-ray diffraction, interference-polarizing optical microscopy, atomic force microscopy, and scanning transmission electron microscopy. Although the timescale of the damage processes and the damage threshold temperatures were different (in the case of annealing it was the dissociation temperature of Mo2N and in the case of XUV irradiation it was the melting temperature of MoN) the main damage mechanism is very similar: molecular dissociation and the formation of N2, leading to bubbles inside the multilayer structure.

High-compactness coating grown by plasma electrolytic oxidation on AZ31 magnesium alloy in the solution of silicate-borax

NASA Astrophysics Data System (ADS)

Shen, M. J.; Wang, X. J.; Zhang, M. F.

2012-10-01

A ceramic coating was formed on the surface of AZ31 magnesium alloy by plasma electrolytic oxidation (PEO) in the silicate solution with and without borax doped. The composition, morphology, elements and roughness as well as mechanical property of the coating were investigated by X-ray diffraction (XRD), scanning electron microscope (SEM), energy dispersive X-ray spectrometry (EDS), X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and reciprocal-sliding tribometer. The results show that the PEO coating is mainly composed of magnesia. When using borax dope, boron element is permeating into the coating and the boron containing phase exist in the form of amorphous. In addition, the microhardness and compactness of the PEO coating are improved significantly due to doped borax.

Synthesis of poly(3-hydroxybutyrate) nanospheres and deposition thereof into porous thin film

NASA Astrophysics Data System (ADS)

Abid, S.; Raza, Z. A.; Rehman, A.

2016-10-01

Polymeric nanostructures have gained importance in medical science as drug delivery carriers due to their biocompatibility and biodegradability. Polyhydroxybutyrate (PHB) is one of the natural biodegradable polymers used to deliver drugs in the form of nano/microcapsules. In this study, solvent evaporation method has been used for the synthesis of PHB nanospheres using poly(vinyl) alcohol (PVA) both as emulsifier and stabilizer. The produced PHB nanospheres were analyzed using dynamic light scattering and scanning electron microscopy. The size of nanospheres decreased whereas the zeta potential increased on increasing the concentration of emulsifier. The PHB nanospheres were then deposited into porous thin film on a glass surface and characterized against bulk PHB film by using atomic force microscopy, contact angle measurement and x-ray diffraction.

Surface modification of tantalum pentoxide coatings deposited by magnetron sputtering and correlation with cell adhesion and proliferation in in vitro tests

NASA Astrophysics Data System (ADS)

Zykova, A.; Safonov, V.; Goltsev, A.; Dubrava, T.; Rossokha, I.; Donkov, N.; Yakovin, S.; Kolesnikov, D.; Goncharov, I.; Georgieva, V.

2016-03-01

The effect was analyzed of surface treatment by argon ions on the surface properties of tantalum pentoxide coatings deposited by reactive magnetron sputtering. The structural parameters of the as-deposited coatings were investigated by means of transmission electron microscopy, atomic force microscopy and scanning electron microscopy. X-ray diffraction profiles and X-ray photoelectron spectra were also acquired. The total surface free energy (SFE), the polar, dispersion parts and fractional polarities, were estimated by the Owens-Wendt-Rabel-Kaeble method. The adhesive and proliferative potentials of bone marrow cells were evaluated for both Ta2O5 coatings and Ta2O5 coatings deposited by simultaneous bombardment by argon ions in in vitro tests.

Sulfonated Styrene-(ethylene-co-butylene)-styrene/Montmorillonite Clay Nanocomposites: Synthesis, Morphology, and Properties

PubMed Central

2008-01-01

Sulfonated styrene-(ethylene-butylene)-styrene triblock copolymer (SSEBS) was synthesized by reaction of acetyl sulfate with SEBS. SSESB-clay nanocomposites were then prepared from hydrophilic Na-montmorillonite (MT) and organically (quaternary amine) modified hydrophobic nanoclay (OMT) at very low loading. SEBS did not show improvement in properties with MT-based nanocomposites. On sulfonation (3 and 6 weight%) of SEBS, hydrophilic MT clay-based nanocomposites exhibited better mechanical, dynamic mechanical, and thermal properties, and also controlled water–methanol mixture uptake and permeation and AC resistance. Microstructure determined by X-ray diffraction, atomic force microscopy, and transmission electron microscopy due to better dispersion of MT nanoclay particles and interaction of MT with SSEBS matrix was responsible for this effect. The resulting nanocomposites have potential as proton transfer membranes for Fuel Cell applications.

Monodomain to polydomain transition in ferroelectric PbTiO3 thin films with La0.67Sr0.33MnO3 electrodes

NASA Astrophysics Data System (ADS)

Lichtensteiger, Céline; Dawber, Matthew; Stucki, Nicolas; Triscone, Jean-Marc; Hoffman, Jason; Yau, Jeng-Bang; Ahn, Charles H.; Despont, Laurent; Aebi, Philipp

2007-01-01

Finite size effects in ferroelectric thin films have been probed in a series of epitaxial perovskite c-axis oriented PbTiO3 films grown on thin La0.67Sr0.33MnO3 epitaxial electrodes. The film thickness ranges from 480 down to 28Å (seven unit cells). The evolution of the film tetragonality c /a, studied using high resolution x-ray diffraction measurements, shows first a decrease of c /a with decreasing film thickness followed by a recovery of c /a at small thicknesses. This recovery is accompanied by a change from a monodomain to a polydomain configuration of the polarization, as directly demonstrated by piezoresponse atomic force microscopy measurements.

Antimony sulfide thin films prepared by laser assisted chemical bath deposition

NASA Astrophysics Data System (ADS)

Shaji, S.; Garcia, L. V.; Loredo, S. L.; Krishnan, B.; Aguilar Martinez, J. A.; Das Roy, T. K.; Avellaneda, D. A.

2017-01-01

Antimony sulfide (Sb2S3) thin films were prepared by laser assisted chemical bath deposition (LACBD) technique. These thin films were deposited on glass substrates from a chemical bath containing antimony chloride, acetone and sodium thiosulfate under various conditions of normal chemical bath deposition (CBD) as well as in-situ irradiation of the chemical bath using a continuous laser of 532 nm wavelength. Structure, composition, morphology, optical and electrical properties of the Sb2S3 thin films produced by normal CBD and LACBD were analyzed by X-Ray diffraction (XRD), Raman Spectroscopy, Atomic force microscopy (AFM), X-Ray photoelectron spectroscopy (XPS), UV-vis spectroscopy and Photoconductivity. The results showed that LACBD is an effective synthesis technique to obtain Sb2S3 thin films for optoelectronic applications.

SiGe nano-heteroepitaxy on Si and SiGe nano-pillars.

PubMed

Mastari, M; Charles, M; Bogumilowicz, Y; Thai, Q M; Pimenta-Barros, P; Argoud, M; Papon, A M; Gergaud, P; Landru, D; Kim, Y; Hartmann, J M

2018-07-06

In this paper, SiGe nano-heteroepitaxy on Si and SiGe nano-pillars was investigated in a 300 mm industrial reduced pressure-chemical vapour deposition tool. An integration scheme based on diblock copolymer patterning was used to fabricate nanometre-sized templates for the epitaxy of Si and SiGe nano-pillars. Results showed highly selective and uniform processes for the epitaxial growth of Si and SiGe nano-pillars. 200 nm thick SiGe layers were grown on Si and SiGe nano-pillars and characterised by atomic force microscopy, x-ray diffraction and transmission electron microscopy. Smooth SiGe surfaces and full strain relaxation were obtained in the 650 °C-700 °C range for 2D SiGe layers grown either on Si or SiGe nano-pillars.

A green synthesis method for large area silver thin film containing nanoparticles.

PubMed

Shinde, N M; Lokhande, A C; Lokhande, C D

2014-07-05

The green synthesis method is inexpensive and convenient for large area deposition of thin films. For the first time, a green synthesis method for large area silver thin film containing nanoparticles is reported. Silver nanostructured films are deposited using silver nitrate solution and guava leaves extract. The study confirmed that the reaction time plays a key role in the growth and shape/size control of silver nanoparticles. The properties of silver films are studied using UV-visible spectrophotometer, scanning electron microscopy (SEM), X-ray diffraction (XRD), atomic force microscopy (AFM), contact angle, Fourier-transform Raman (FT-Raman) spectroscopy and Photoluminescence (PL) techniques. Finally, as an application, these films are used effectively in antibacterial activity study. Copyright © 2014 Elsevier B.V. All rights reserved.

High-quality AlN epitaxy on nano-patterned sapphire substrates prepared by nano-imprint lithography.

PubMed

Zhang, Lisheng; Xu, Fujun; Wang, Jiaming; He, Chenguang; Guo, Weiwei; Wang, Mingxing; Sheng, Bowen; Lu, Lin; Qin, Zhixin; Wang, Xinqiang; Shen, Bo

2016-11-04

We report epitaxial growth of AlN films with atomically flat surface on nano-patterned sapphire substrates (NPSS) prepared by nano-imprint lithography. The crystalline quality can be greatly improved by using the optimized 1-μm-period NPSS. The X-ray diffraction ω-scan full width at half maximum values for (0002) and (102) reflections are 171 and 205 arcsec, respectively. The optimized NPSS contribute to eliminating almost entirely the threading dislocations (TDs) originating from the AlN/sapphire interface via bending the dislocations by image force from the void sidewalls before coalescence. In addition, reducing the misorientations of the adjacent regions during coalescence adopting the low lateral growth rate is also essential for decreasing TDs in the upper AlN epilayer.

High-quality AlN epitaxy on nano-patterned sapphire substrates prepared by nano-imprint lithography

NASA Astrophysics Data System (ADS)

Zhang, Lisheng; Xu, Fujun; Wang, Jiaming; He, Chenguang; Guo, Weiwei; Wang, Mingxing; Sheng, Bowen; Lu, Lin; Qin, Zhixin; Wang, Xinqiang; Shen, Bo

2016-11-01

We report epitaxial growth of AlN films with atomically flat surface on nano-patterned sapphire substrates (NPSS) prepared by nano-imprint lithography. The crystalline quality can be greatly improved by using the optimized 1-μm-period NPSS. The X-ray diffraction ω-scan full width at half maximum values for (0002) and (102) reflections are 171 and 205 arcsec, respectively. The optimized NPSS contribute to eliminating almost entirely the threading dislocations (TDs) originating from the AlN/sapphire interface via bending the dislocations by image force from the void sidewalls before coalescence. In addition, reducing the misorientations of the adjacent regions during coalescence adopting the low lateral growth rate is also essential for decreasing TDs in the upper AlN epilayer.

High-quality AlN epitaxy on nano-patterned sapphire substrates prepared by nano-imprint lithography

PubMed Central

Zhang, Lisheng; Xu, Fujun; Wang, Jiaming; He, Chenguang; Guo, Weiwei; Wang, Mingxing; Sheng, Bowen; Lu, Lin; Qin, Zhixin; Wang, Xinqiang; Shen, Bo

2016-01-01

We report epitaxial growth of AlN films with atomically flat surface on nano-patterned sapphire substrates (NPSS) prepared by nano-imprint lithography. The crystalline quality can be greatly improved by using the optimized 1-μm-period NPSS. The X-ray diffraction ω-scan full width at half maximum values for (0002) and (102) reflections are 171 and 205 arcsec, respectively. The optimized NPSS contribute to eliminating almost entirely the threading dislocations (TDs) originating from the AlN/sapphire interface via bending the dislocations by image force from the void sidewalls before coalescence. In addition, reducing the misorientations of the adjacent regions during coalescence adopting the low lateral growth rate is also essential for decreasing TDs in the upper AlN epilayer. PMID:27812006

Crystallinity of the epitaxial heterojunction of C60 on single crystal pentacene

NASA Astrophysics Data System (ADS)

Tsuruta, Ryohei; Mizuno, Yuta; Hosokai, Takuya; Koganezawa, Tomoyuki; Ishii, Hisao; Nakayama, Yasuo

2017-06-01

The structure of pn heterojunctions is an important subject in the field of organic semiconductor devices. In this work, the crystallinity of an epitaxial pn heterojunction of C60 on single crystal pentacene is investigated by non-contact mode atomic force microscopy and high-resolution grazing incidence x-ray diffraction. Analysis shows that the C60 molecules assemble into grains consisting of single crystallites on the pentacene single crystal surface. The in-plane mean crystallite size exceeds 0.1 μm, which is at least five time larger than the size of crystallites deposited onto polycrystalline pentacene thin films grown on SiO2. The results indicate that improvement in the crystal quality of the underlying molecular substrate leads to drastic promotion of the crystallinity at the organic semiconductor heterojunction.

Structural properties of GaAsN grown on (001) GaAs by metalorganic molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Ok, Young-Woo; Choi, Chel-Jong; Seong, Tae-Yeon; Uesugi, K.; Suemune, I.

2001-07-01

Detailed transmission electron microscopy (TEM) and transmission electron diffraction (TED) examination has been made of metalorganic molecular beam epitaxial GaAsN layers grown on (001) GaAs substrates. TEM results show that lateral composition modulation occurs in the GaAs1-xNx layer (x 6.75%). It is shown that increasing N composition and Se (dopant) concentration leads to poor crystallinity. It is also shown that the addition of Se increases N composition. Atomic force microscopy (AFM) results show that the surfaces of the samples experience a morphological change from faceting to islanding, as the N composition and Se concentration increase. Based on the TEM and AFM results, a simple model is given to explain the formation of the lateral composition modulation.

A facile and green preparation of reduced graphene oxide using Eucalyptus leaf extract

NASA Astrophysics Data System (ADS)

Li, Chengyang; Zhuang, Zechao; Jin, Xiaoying; Chen, Zuliang

2017-11-01

In this paper, a green and facile synthesis of reduced graphene oxide (GO) by Eucalyptus leaf extract (EL-RGO) was investigated, which was characterized with ultraviolet-visible spectroscopy (UV), Raman spectroscopy, X-ray diffraction (XRD), scanning electron microscope (SEM), atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS) and Thermal gravimetric analysis (TG). Eucalyptus leaf extract also play both reducing and capping stabilizing agents prepared EL-RGO as shown a good stability and electrochemical properties. This approach could provide an alternative method to prepare EL-RGO in large-scale production. Moreover, the good electrochemical property and biocompatibility can be used in various applications. In addition, the merit of this study is that both the oxidized products and the reducing agents are environmental friendly by green reduction.

Reactive molecular beam epitaxial growth and in situ photoemission spectroscopy study of iridate superlattices

NASA Astrophysics Data System (ADS)

Fan, C. C.; Liu, Z. T.; Cai, S. H.; Wang, Z.; Xiang, P.; Zhang, K. L.; Liu, W. L.; Liu, J. S.; Wang, P.; Zheng, Y.; Shen, D. W.; You, L. X.

2017-08-01

High-quality (001)-oriented perovskite [(SrIrO3)m/(SrTiO3)] superlattices (m=1/2, 1, 2, 3 and ∞ ) films have been grown on SrTiO3(001) epitaxially using reactive molecular beam epitaxy. Compared to previously reported superlattices synthesized by pulsed laser deposition, our superlattices exhibit superior crystalline, interface and surface structure, which have been confirmed by high-resolution X-ray diffraction, scanning transmission electron microscopy and atomic force microscopy, respectively. The transport measurements confirm a novel insulator-metal transition with the change of dimensionality in these superlattices, and our first systematic in situ photoemission spectroscopy study indicates that the increasing strength of effective correlations induced by reducing dimensionality would be the dominating origin of this transition.

Diffraction and quantum control of wave functions in nonresonant two-photon absorption

NASA Astrophysics Data System (ADS)

Li, Baihong; Pang, Huafeng; Wang, Doudou; Zhang, Tao; Dong, Ruifang; Li, Yongfang

2018-03-01

In this study, the nonresonant two-photon absorption process in a two-level atom, induced by a weak chirped pulse, is theoretically investigated in the frequency domain. An analytical expression of the wave function expressed by Fresnel functions is obtained, and the two-photon transition probability (TPTP) versus the integral bandwidth, spectral width, and chirp parameter is analyzed. The results indicate that the oscillation evolution of the TPTP result from quantum diffraction of the wave function, which can be explained by analogy with Fresnel diffraction from a wide slit in the spatial domain. Moreover, the ratio between the real and imaginary parts of the excited state wave function and, hence, the atomic polarization, can be controlled by the initial phase of the excitation pulse. In some special initial phase of the excitation pulse, the wave functions with purely real or imaginary parts can be obtained by measuring the population probability. This work provides a novel perspective for understanding the physical details of the interactions between atoms and chirped light pulses in the multiphoton process.

Identification of the Structure Model of the Si(111)-(5×2)-Au Surface

NASA Astrophysics Data System (ADS)

Shirasawa, Tetsuroh; Voegeli, Wolfgang; Nojima, Takehiro; Iwasawa, Yusaku; Yamaguchi, Yudai; Takahashi, Toshio

2014-10-01

The atomic structure of the Si(111)-(5×2)-Au surface, a periodic gold chain on the silicon surface, has been a long-debated issue in surface science. The recent three candidates, the so-called Erwin-Barke-Himpsel (EBH) model [S. C. Erwin, I. Barke, and F. J. Himpsel, Phys. Rev. B 80, 155409 (2009)], the Abukawa-Nishigaya (AN) model [T. Abukawa and Y. Nishigaya, Phys. Rev. Lett. 110, 036102 (2013)], and the Kwon-Kang (KK) model [S. G. Kwon and M. H. Kang, Phys. Rev. Lett. 113, 086101 (2014)] that has one additional Au atom than the EBH model are tested by surface x-ray diffraction data. A two-dimensional Patterson map constructed from the in-plane diffraction intensities rejects the AN model and prefers the KK model over the EBH model. On the basis of the arrangement of Au obtained from the Patterson map, all the reconstructed Si atoms, such as the so-called honeycomb chain structure, are directly imaged out by utilizing a holographic method. The KK model reproduces out-of-plane diffraction data as well.

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.

PubMed

Trumm, Michael; Martínez, Yansel Omar Guerrero; Réal, Florent; Masella, Michel; Vallet, Valérie; Schimmelpfennig, Bernd

2012-01-28

In this work, we investigate the hydration of the halide ions fluoride, chloride, and bromide using classical molecular dynamics simulations at the 10 ns scale and based on a polarizable force-field approach, which treats explicitly the cooperative bond character of strong hydrogen bond networks. We have carried out a thorough analysis of the ab initio data at the MP2 or CCSD(T) level concerning anion/water clusters in gas phase to adjust the force-field parameters. In particular, we consider the anion static polarizabilities computed in gas phase using large atomic basis sets including additional diffuse functions. The information extracted from trajectories in solution shows well structured first hydration shells formed of 6.7, 7.0, and 7.6 water molecules at about 2.78 Å, 3.15 Å, and 3.36 Å for fluoride, chloride, and bromide, respectively. These results are in excellent agreement with the latest neutron- and x-ray diffraction studies. In addition, our model reproduces several other properties of halide ions in solution, such as diffusion coefficients, description of hydration processes, and exchange reactions. Moreover, it is also able to reproduce the electrostatic properties of the anions in solution (in terms of anion dipole moment) as reported by recent ab initio quantum simulations. All the results show the ability of the proposed model in predicting data, as well as the need of accounting explicitly for the cooperative character of strong hydrogen bonds to reproduce ab initio potential energy surfaces in a mean square sense and to build up a reliable force field. © 2012 American Institute of Physics

Single-molecule force spectroscopy: optical tweezers, magnetic tweezers and atomic force microscopy

PubMed Central

Neuman, Keir C.; Nagy, Attila

2012-01-01

Single-molecule force spectroscopy has emerged as a powerful tool to investigate the forces and motions associated with biological molecules and enzymatic activity. The most common force spectroscopy techniques are optical tweezers, magnetic tweezers and atomic force microscopy. These techniques are described and illustrated with examples highlighting current capabilities and limitations. PMID:18511917

Optimization of classical nonpolarizable force fields for OH(-) and H3O(+).

PubMed

Bonthuis, Douwe Jan; Mamatkulov, Shavkat I; Netz, Roland R

2016-03-14

We optimize force fields for H3O(+) and OH(-) that reproduce the experimental solvation free energies and the activities of H3O(+) Cl(-) and Na(+) OH(-) solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H3O(+) force field is 0.8 ± 0.1|e|--significantly higher than the value typically used for nonpolarizable water models and H3O(+) force fields. In contrast, the optimal partial charge on the hydrogen atom of OH(-) turns out to be zero. Standard combination rules can be used for H3O(+) Cl(-) solutions, while for Na(+) OH(-) solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.

Temperature dependence of the crystalline quality of AlN layer grown on sapphire substrates by metalorganic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Li, Xiao-Hang; Wei, Yong O.; Wang, Shuo; Xie, Hongen; Kao, Tsung-Ting; Satter, Md. Mahbub; Shen, Shyh-Chiang; Douglas Yoder, P.; Detchprohm, Theeradetch; Dupuis, Russell D.; Fischer, Alec M.; Ponce, Fernando A.

2015-03-01

We studied temperature dependence of crystalline quality of AlN layers at 1050-1250 °C with a fine increment step of around 18 °C. The AlN layers were grown on c-plane sapphire substrates by metalorganic chemical vapor deposition (MOCVD) and characterized by X-ray diffraction (XRD) ω-scans and atomic force microscopy (AFM). At 1050-1068 °C, the templates exhibited poor quality with surface pits and higher XRD (002) and (102) full-width at half-maximum (FWHM) because of insufficient Al atom mobility. At 1086 °C, the surface became smooth suggesting sufficient Al atom mobility. Above 1086 °C, the (102) FWHM and thus edge dislocation density increased with temperatures which may be attributed to the shorter growth mode transition from three-dimension (3D) to two-dimension (2D). Above 1212 °C, surface macro-steps were formed due to the longer diffusion length of Al atoms than the expected step terrace width. The edge dislocation density increased rapidly above 1212 °C, indicating this temperature may be a threshold above which the impact of the transition from 3D to 2D is more significant. The (002) FWHM and thus screw dislocation density were insensitive to the temperature change. This study suggests that high-quality AlN/sapphire templates may be potentially achieved at temperatures as low as 1086 °C which is accessible by most of the III-nitride MOCVD systems.

Combined experimental and theoretical study of fast atom diffraction on the β2(2×4) reconstructed GaAs(001) surface

NASA Astrophysics Data System (ADS)

Debiossac, M.; Zugarramurdi, A.; Khemliche, H.; Roncin, P.; Borisov, A. G.; Momeni, A.; Atkinson, P.; Eddrief, M.; Finocchi, F.; Etgens, V. H.

2014-10-01

A grazing incidence fast atom diffraction (GIFAD or FAD) setup, installed on a molecular beam epitaxy chamber, has been used to characterize the β2(2×4) reconstruction of a GaAs(001) surface at 530∘C under an As4 overpressure. Using a 400-eV 4He beam, high-resolution diffraction patterns with up to eighty well-resolved diffraction orders are observed simultaneously, providing a detailed fingerprint of the surface structure. Experimental diffraction data are in good agreement with results from quantum scattering calculations based on an ab initio projectile-surface interaction potential. Along with exact calculations, we show that a straightforward semiclassical analysis allows the features of the diffraction chart to be linked to the main characteristics of the surface reconstruction topography. Our results demonstrate that GIFAD is a technique suitable for measuring in situ the subtle details of complex surface reconstructions. We have performed measurements at very small incidence angles, where the kinetic energy of the projectile motion perpendicular to the surface can be reduced to less than 1 meV. This allowed the depth of the attractive van der Waals potential well to be estimated as -8.7 meV in very good agreement with results reported in literature.

Four-dimensional ultrafast electron microscopy of phase transitions

PubMed Central

Grinolds, Michael S.; Lobastov, Vladimir A.; Weissenrieder, Jonas; Zewail, Ahmed H.

2006-01-01

Reported here is direct imaging (and diffraction) by using 4D ultrafast electron microscopy (UEM) with combined spatial and temporal resolutions. In the first phase of UEM, it was possible to obtain snapshot images by using timed, single-electron packets; each packet is free of space–charge effects. Here, we demonstrate the ability to obtain sequences of snapshots (“movies”) with atomic-scale spatial resolution and ultrashort temporal resolution. Specifically, it is shown that ultrafast metal–insulator phase transitions can be studied with these achieved spatial and temporal resolutions. The diffraction (atomic scale) and images (nanometer scale) we obtained manifest the structural phase transition with its characteristic hysteresis, and the time scale involved (100 fs) is now studied by directly monitoring coordinates of the atoms themselves. PMID:17130445

Measuring the fine structure constant with Bragg diffraction and Bloch oscillations

NASA Astrophysics Data System (ADS)

Parker, Richard; Yu, Chenghui; Zhong, Weicheng; Estey, Brian; Müller, Holger

2017-04-01

We have demonstrated a new scheme for atom interferometry based on large-momentum-transfer Bragg beam splitters and Bloch oscillations. In this new scheme, we have achieved a resolution of δÎ+/-/Î+/-=0.25ppb in the fine structure constant measurement, which gives over 10 million radians of phase difference between freely evolving matter waves. We have suppressed many systematic effects known in most atom interferometers with Raman beam splitters such as light shift, Zeeman effect shift as well as vibration. We have also simulated multi-atom Bragg diffraction to understand sub-ppb systematic effects, and implemented spatial filtering to further suppress systematic effects. We present our recent progress toward a measurement of the fine structure constant, which will provide a stringent test of the standard model of particle physics.

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).

Local Structures of High-Entropy Alloys (HEAs) on Atomic Scales: An Overview

DOE PAGES

Diao, Haoyan; Santodonato, Louis J.; Tang, Zhi; ...

2015-08-29

The high-entropy alloys (HEAs), containing several elements mixed in equimolar or near-equimolar ratios, have shown exceptional engineering properties. Local structures on atomic level are essential to understand the mechanical behaviors and related mechanisms. In this paper, the local structure and stress on the atomic level are reviewed by the pair-distribution function (PDF) of neutron-diffraction data, ab-initio-molecular-dynamics (AIMD) simulations, and atomic-probe microscopy (APT).

Neutron powder diffraction studies as a function of temperature of structure II hydrate formed from propane

USGS Publications Warehouse

Rawn, C.J.; Rondinone, A.J.; Chakoumakos, B.C.; Circone, S.; Stern, L.A.; Kirby, S.H.; Ishii, Y.

2003-01-01

Neutron powder diffraction data confirm that hydrate samples synthesized with propane crystallize as structure type II hydrate. The structure has been modeled using rigid-body constraints to describe C3H8 molecules located in the eight larger polyhedral cavities of a deuterated host lattice. Data were collected at 12, 40, 100, 130, 160, 190, 220, and 250 K and used to calculate the thermal expansivity from the temperature dependence of the lattice parameters. The data collected allowed for full structural refinement of atomic coordinates and the atomic-displacement parameters.

Elastic scattering of low energy electrons in partially ionized dense semiclassical plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dzhumagulova, K. N., E-mail: dzhumagulova.karlygash@gmail.com; Shalenov, E. O.; Ramazanov, T. S.

2015-08-15

Elastic scattering of electrons by hydrogen atoms in a dense semiclassical hydrogen plasma for low impact energies has been studied. Differential scattering cross sections were calculated within the effective model of electron-atom interaction taking into account the effect of screening as well as the quantum mechanical effect of diffraction. The calculations were carried out on the basis of the phase-function method. The influence of the diffraction effect on the Ramsauer–Townsend effect was studied on the basis of a comparison with results made within the effective polarization model of the Buckingham type.

Hierarchical atom type definitions and extensible all-atom force fields.

PubMed

Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

2016-03-15

The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Subatomic-scale force vector mapping above a Ge(001) dimer using bimodal atomic force microscopy

NASA Astrophysics Data System (ADS)

Naitoh, Yoshitaka; Turanský, Robert; Brndiar, Ján; Li, Yan Jun; Štich, Ivan; Sugawara, Yasuhiro

2017-07-01

Probing physical quantities on the nanoscale that have directionality, such as magnetic moments, electric dipoles, or the force response of a surface, is essential for characterizing functionalized materials for nanotechnological device applications. Currently, such physical quantities are usually experimentally obtained as scalars. To investigate the physical properties of a surface on the nanoscale in depth, these properties must be measured as vectors. Here we demonstrate a three-force-component detection method, based on multi-frequency atomic force microscopy on the subatomic scale and apply it to a Ge(001)-c(4 × 2) surface. We probed the surface-normal and surface-parallel force components above the surface and their direction-dependent anisotropy and expressed them as a three-dimensional force vector distribution. Access to the atomic-scale force distribution on the surface will enable better understanding of nanoscale surface morphologies, chemical composition and reactions, probing nanostructures via atomic or molecular manipulation, and provide insights into the behaviour of nano-machines on substrates.

Characterization of ternary bivalent metal complexes with bis(2-hydroxyethyl)iminotris(hydroxymethy)methane (Bis?Tris) and the comparison of five crystal structures of Bis?Tris complexes*1

NASA Astrophysics Data System (ADS)

Inomata, Yoshie; Gochou, Yoshihiro; Nogami, Masanobu; Howell, F. Scott; Takeuchi, Toshio

2004-09-01

Eleven bivalent metal complexes with bis(2-hydroxyethyl)iminotris(hydroxymethy)methane (Bis-Tris:hihm): [M(hihm)(H 2O)]SO 4· nH 2O (M: Co, Ni, Cu, Zn), [MCl(hihm)]Cl· nH 2O (M: Co, Ni, Cu), and [M(HCOO)(hihm)](HCOO) (M: Co, Ni, Cu, Zn) have been prepared and characterized by using their infrared absorption and powder diffuse reflection spectra, magnetic susceptibility, thermal analysis and powder X-ray diffraction analysis. The crystal structures of [Ni(hihm)(H 2O)]SO 4·H 2O ( 2), [Cu(hihm)(H 2O)]SO 4 ( 3), [NiCl(hihm)]Cl·H 2O ( 6), [CuCl(hihm)]Cl ( 7) and [Co(HCOO)(hihm)](HCOO) ( 8) have been determined by single crystal X-ray diffraction analysis. The crystals of [Ni(hihm)(H 2O)]SO 4·H 2O ( 2) and [Cu(hihm)(H 2O)]SO 4 ( 3) are each orthorhombic with the space group P2 12 12 1 and Pna2 1. For both complexes, the metal atom is in a distorted octahedral geometry, ligated by four hydroxyl oxygen atoms, a nitrogen atom and a water molecule. [NiCl(hihm)]Cl·H 2O ( 6) is monoclinic with the space group P2 1/ n. For complex ( 6), the nickel atom is in a distorted octahedral geometry, ligated by four hydroxyl oxygen atoms, a nitrogen atom and a chloride ion. [CuCl(hihm)]Cl ( 7) is orthorhombic with the space group P2 12 12 1. Although in this copper(II) complex the copper atom is ligated by six atoms, it is more reasonable to think that the copper atom is in a trigonal bipyramidal geometry coordinated with five atoms: three hydroxyl oxygen atoms, a nitrogen atom and a chloride ion if the bond distances and angles surrounding the copper atom are taken into consideration. [Co(HCOO)(hihm)](HCOO) ( 8) is monoclinic with the space group P2 1. In cobalt(II) complex ( 8), the cobalt atom is in a distorted octahedral geometry, ligated by four hydroxyl oxygen atoms, a nitrogen atom and an oxygen atom of a formate ion. The structure of complex ( 8) is the same as the structure of [NiCl(hihm)]Cl·H 2O ( 6) except for the formate ion coordinating instead of the chloride ion. [M(hihm)(H 2O)]SO 4·H 2O (M: Co, Zn) ( 1, 4), [CoCl(hihm)]Cl·H 2O ( 5) and [M(HCOO)(hihm)](HCOO) (M: Ni, Cu, Zn) ( 9- 11) seem to have the same structures as the structures of [Ni(hihm)(H 2O)]SO 4·H 2O ( 2), [NiCl(hihm)]Cl·H 2O ( 6) and [Co(HCOO)(hihm)](HCOO) ( 8), respectively, judging by the results of IR and powder diffuse reflection spectra and powder X-ray diffraction analysis. Bis-Tris has coordinated to the metal atoms as a pentadentate ligand in all complexes of which the structures have been determined by single crystal X-ray diffraction analysis in this work.

Van der Waals interactions and the limits of isolated atom models at interfaces

PubMed Central

Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

2016-01-01

Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

Taking Nanomedicine Teaching into Practice with Atomic Force Microscopy and Force Spectroscopy

ERIC Educational Resources Information Center

Carvalho, Filomena A.; Freitas, Teresa; Santos, Nuno C.

2015-01-01

Atomic force microscopy (AFM) is a useful and powerful tool to study molecular interactions applied to nanomedicine. The aim of the present study was to implement a hands-on atomic AFM course for graduated biosciences and medical students. The course comprises two distinct practical sessions, where students get in touch with the use of an atomic…

Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.

PubMed

Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P

2017-04-01

Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.

1D chain formation by coadsorption of Pb and Bi on Cu(001): Determination using low energy electron diffraction

NASA Astrophysics Data System (ADS)

Kabiruzzaman, Md; Ahmed, Rezwan; Nakagawa, Takeshi; Mizuno, Seigi

2017-10-01

Coadsorption of two heavy metals, Pb and Bi, on Cu(001) at room temperature has been studied using low energy electron diffraction (LEED). c(4 × 4), c(2 × 2), and c(9√{ 2}×√{ 2}) phases are obtained at different coverages; here, we have determined the best-fit structure of c(4 × 4) phase. This structure can be described as a 1D substitutional chain arrangement of Pb and Bi atoms between the Cu rows along the [110] direction. The unit cell in the two-dimensional (2D) surface consists of one Bi atom, two Pb atoms, and four Cu atoms with one vacancy at the center. The optimal structure parameters demonstrate that Bi atoms are located at fourfold-hollow sites and that Pb atoms are laterally displaced by 0.78 Å from the fourfold-hollow site toward the vacancy. The reasons for the formation of the c(4 × 4) structure upon deposition of Pb and Bi on Cu(001) are discussed in comparison with a similar structure formed by the individual adsorption of Pb on the same substrate.

Structure and thermal expansion of Ca9Gd(VO4)7: A combined powder-diffraction and dilatometric study of a Czochralski-grown crystal

NASA Astrophysics Data System (ADS)

Paszkowicz, Wojciech; Shekhovtsov, Alexei; Kosmyna, Miron; Loiko, Pavel; Vilejshikova, Elena; Minikayev, Roman; Romanowski, Przemysław; Wierzchowski, Wojciech; Wieteska, Krzysztof; Paulmann, Carsten; Bryleva, Ekaterina; Belikov, Konstantin; Fitch, Andrew

2017-11-01

Materials of the Ca9RE(VO4)7 (CRVO) formula (RE = rare earth) and whitlockite-related structures are considered for applications in optoelectronics, e.g., in white-light emitting diodes and lasers. In the CRVO structure, the RE atoms are known to share the site occupation with Ca atoms at two or three among four Ca sites, with partial occupancy values depending on the choice of the RE atom. In this work, the structure and quality of a Czochralski-grown crystal of this family, Ca9Gd(VO4)7 (CGVO), are studied using X-ray diffraction methods. The room-temperature structure is refined using the powder diffraction data collected at a high-resolution synchrotron beamline ID22 (ESRF, Grenoble); for comparison purposes, a laboratory diffraction pattern was collected and analyzed, as well. The site occupancies are discussed on the basis of comparison with literature data of isostructural synthetic crystals of the CRVO series. The results confirm the previously reported site-occupation scheme and indicate a tendency of the CGVO compound to adopt a Gd-deficient composition. Moreover, the thermal expansion coefficient is determined for CGVO as a function of temperature in the 302-1023 K range using laboratory diffraction data. Additionally, for CGVO and six other single crystals of the same family, thermal expansion is studied in the 298-473 K range, using the dilatometric data. The magnitude and anisotropy of thermal expansion, being of importance for laser applications, are discussed for these materials.

Measuring h /mCs and the Fine Structure Constant with Bragg Diffraction and Bloch Oscillations

NASA Astrophysics Data System (ADS)

Parker, Richard

2016-05-01

We have demonstrated a new scheme for atom interferometry based on large-momentum-transfer Bragg beam splitters and Bloch oscillations. In this new scheme, we have achieved a resolution of δα / α =0.25ppb in the fine structure constant measurement, which gives up to 4.4 million radians of phase difference between freely evolving matter waves. We suppress many systematic effects, e.g., Zeeman shifts and effects from Earth's gravity and vibrations, use Bloch oscillations to increase the signal and reduce the diffraction phase, simulate multi-atom Bragg diffraction to understand sub-ppb systematic effects, and implement spatial filtering to further suppress systematic effects. We present our recent progress toward a measurement of the fine structure constant, which will provide a stringent test of the standard model of particle physics.

Densification and Devitrification of Fused Silica Induced by Ballistic Impact: A Computational Investigation

DTIC Science & Technology

2015-03-25

lime glass, the polyhedron -center atoms are all silicon and each silicon atom is surrounded by four oxygen atoms (while each oxygen atom is connected...of metallic force-field functions (in the pure metallic environment) within the force-field function database used in the present work. Consequently

Perlinhibin, a Cysteine-, Histidine-, and Arginine-Rich Miniprotein from Abalone (Haliotis laevigata) Nacre, Inhibits In Vitro Calcium Carbonate Crystallization

PubMed Central

Mann, Karlheinz; Siedler, Frank; Treccani, Laura; Heinemann, Fabian; Fritz, Monika

2007-01-01

We have isolated a 4.785 Da protein from the nacreous layer of the sea snail Haliotis laevigata (greenlip abalone) shell after demineralization with acetic acid. The sequence of 41 amino acids was determined by Edman degradation supported by mass spectrometry. The most abundant amino acids were cysteine (19.5%), histidine (17%), and arginine (14.6%). The positively charged amino acids were almost counterbalanced by negatively charged ones resulting in a calculated isoelectric point of 7.86. Atomic-force microscopy studies of the interaction of the protein with calcite surfaces in supersaturated calcium carbonate solution or calcium chloride solution showed that the protein bound specifically to calcite steps, inhibiting further crystal growth at these sites in carbonate solution and preventing crystal dissolution when carbonate was substituted with chloride. Therefore this protein was named perlinhibin. X-ray diffraction investigation of the crystal after atomic-force microscopy growth experiments showed that the formation of aragonite was induced on the calcite substrate around holes caused by perlinhibin crystal-growth inhibition. The strong interaction of the protein with calcium carbonate was also shown by vapor diffusion crystallization. In the presence of the protein, the crystal surfaces were covered with holes due to protein binding and local inhibition of crystal growth. In addition to perlinhibin, we isolated and sequenced a perlinhibin-related protein, indicating that perlinhibin may be a member of a family of closely related proteins. PMID:17496038

Revision of the Li13Si4 structure

PubMed Central

Zeilinger, Michael; Fässler, Thomas F.

2013-01-01

Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li–Si system is the phase Li13Si4 (trideca­lithium tetra­silicide), the structure of which has been determined previously [Frank et al. (1975 ▶). Z. Naturforsch. Teil B, 30, 10–13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i) the introduction of a split position for one Li site [occupancy ratio 0.838 (7):0.162 (7)], (ii) the anisotropic refinement of atomic displacement parameters for all atoms, and (iii) a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si–Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si–Si dumbbells at z = 0.5. PMID:24454148

Avoiding polar catastrophe in the growth of polarly orientated nickel perovskite thin films by reactive oxide molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, H. F.; Liu, Z. T.; Fan, C. C.

2016-08-15

By means of the state-of-the-art reactive oxide molecular beam epitaxy, we synthesized (001)- and (111)-orientated polar LaNiO{sub 3} thin films. In order to avoid the interfacial reconstructions induced by polar catastrophe, screening metallic Nb-doped SrTiO{sub 3} and iso-polarity LaAlO{sub 3} substrates were chosen to achieve high-quality (001)-orientated films in a layer-by-layer growth mode. For largely polar (111)-orientated films, we showed that iso-polarity LaAlO{sub 3} (111) substrate was more suitable than Nb-doped SrTiO{sub 3}. In situ reflection high-energy electron diffraction, ex situ high-resolution X-ray diffraction, and atomic force microscopy were used to characterize these films. Our results show that special attentionsmore » need to be paid to grow high-quality oxide films with polar orientations, which can prompt the explorations of all-oxide electronics and artificial interfacial engineering to pursue intriguing emergent physics like proposed interfacial superconductivity and topological phases in LaNiO{sub 3} based superlattices.« less

Cadmium sulphide (CdS) thin films deposited by chemical bath deposition (CBD) and dip coating techniques—a comparative study

NASA Astrophysics Data System (ADS)

Khimani, Ankurkumar J.; Chaki, Sunil H.; Malek, Tasmira J.; Tailor, Jiten P.; Chauhan, Sanjaysinh M.; Deshpande, M. P.

2018-03-01

The CdS thin films were deposited on glass slide substrates by Chemical Bath Deposition and dip coating techniques. The films thickness variation with deposition time showed maximum films deposition at 35 min for both the films. The energy dispersive analysis of x-ray showed both the films to be stoichiometric. The x-ray diffraction analysis confirmed the films possess hexagonal crystal structure. The transmission electron, scanning electron and optical microscopy study showed the films deposition to be uniform. The selected area electron diffraction exhibited ring patterns stating the films to be polycrystalline in nature. The atomic force microscopy images showed surface formed of spherical grains, hills and valleys. The recorded optical absorbance spectra analysis revealed the films possess direct optical bandgap having values of 2.25 eV for CBD and 2.40 eV for dip coating. The refractive index (η), extinction coefficient (k), complex dielectric constant (ε) and optical conductivity (σ 0) variation with wavelength showed maximum photon absorption till the respective wavelengths corresponding to the optical bandgap energy values. The recorded photoluminescence spectra showed two emission peaks. All the obtained results have been discussed in details.

Post-Annealing Effects on Surface Morphological, Electrical and Optical Properties of Nanostructured Cr-Doped CdO Thin Films

NASA Astrophysics Data System (ADS)

Hymavathi, B.; Rajesh Kumar, B.; Subba Rao, T.

2018-01-01

Nanostructured Cr-doped CdO thin films were deposited on glass substrates by reactive direct current magnetron sputtering and post-annealed in vacuum from 200°C to 500°C. X-ray diffraction studies confirmed that the films exhibit cubic nature with preferential orientation along the (111) plane. The crystallite size, lattice parameters, unit cell volume and strain in the films were determined from x-ray diffraction analysis. The surface morphology of the films has been characterized by field emission scanning electron microscopy and atomic force microscopy. The electrical properties of the Cr-doped CdO thin films were measured by using a four-probe method and Hall effect system. The lowest electrical resistivity of 2.20 × 10-4 Ω cm and a maximum optical transmittance of 88% have been obtained for the thin films annealed at 500°C. The optical band gap of the films decreased from 2.77 eV to 2.65 eV with the increase of annealing temperature. The optical constants, packing density and porosity of Cr-doped CdO thin films were also evaluated from the transmittance spectra.

Structure and Dynamics Investigations of Sr/Ca-Doped LaPO 4 Proton Conductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

al-Wahish, Amal; al-Binni, U.; Tetard, L.

Proton conductors loom out of the pool of candidate materials with great potential to boost hydrogen alternatives to fossil-based resources for energy. Acceptor doped lanthanum orthophosphates are considered for solid oxide fuel cells (SOFCs) for their potential stability and conductivity at high temperature. By exploring the crystal and defect structure of x% Sr/Ca-doped LaPO 4 with different nominal Sr/Ca concentrations (x = 0 – 10) with Neutron powder diffraction (NPD) and X-ray powder diffraction (XRD), we confirm that Sr/Ca-doped LaPO 4 can exist as self-supported structures at high temperatures during solid oxide fuel cell operation. Thermal stability, surface topography, sizemore » distribution are also studied to better understand the proton conductivity for dry and wet compounds obtained at sintering temperatures ranging from 1200 to 1400 °C using a combination of scanning electron microscopy (SEM), Atomic Force Microscopy (AFM), Fourier transform infrared spectroscopy (FTIR) and electrochemical impedance spectroscopy (EIS). In conclusion, the results suggest that Sr doped samples exhibit the highest proton conductivity of our samples and illustrate the impact of material design and versatile characterization schemes on the development of proton conductors with superior functionality.« less

Quantitative force measurements in liquid using frequency modulation atomic force microscopy

NASA Astrophysics Data System (ADS)

Uchihashi, Takayuki; Higgins, Michael J.; Yasuda, Satoshi; Jarvis, Suzanne P.; Akita, Seiji; Nakayama, Yoshikazu; Sader, John E.

2004-10-01

The measurement of short-range forces with the atomic force microscope (AFM) typically requires implementation of dynamic techniques to maintain sensitivity and stability. While frequency modulation atomic force microscopy (FM-AFM) is used widely for high-resolution imaging and quantitative force measurements in vacuum, quantitative force measurements using FM-AFM in liquids have proven elusive. Here we demonstrate that the formalism derived for operation in vacuum can also be used in liquids, provided certain modifications are implemented. To facilitate comparison with previous measurements taken using surface forces apparatus, we choose a model system (octamethylcyclotetrasiloxane) that is known to exhibit short-ranged structural ordering when confined between two surfaces. Force measurements obtained are found to be in excellent agreement with previously reported results. This study therefore establishes FM-AFM as a powerful tool for the quantitative measurement of forces in liquid.

Development of structure in natural silk spinning and poly(vinyl alcohol) hydrogel formation

NASA Astrophysics Data System (ADS)

Willcox, Patricia Jeanene

This research involves the characterization of structure and structure formation in aqueous systems. Particularly, these studies investigate the effect of various processing variables on the structure formation that occurs upon conversion from aqueous solution to fiber or hydrogel. The two processes studied include natural silk fiber spinning and physical gelation of poly(vinyl alcohol), PVOH, in water. The techniques employed combine cryogenic technology for sample preparation and direct observation by transmission electron microscopy with electron diffraction, atomic force microscopy, optical rheometry, X-ray scattering and optical microscopy. In order to explore the full range of structure formation in natural silk spinning, studies are conducted in vivo and in vitro. In vivo structural investigations are accomplished through the cryogenic quenching and subsequent microtoming of live silk-spinning animals, Nephila clavipes (spider) and Bombyx mori (silkworm). Observations made using transmission electron microscopy, electron diffraction and atomic force microscopy indicate a cholesteric liquid crystalline mesophase of aqueous silk fibroin in both species. The mechanism of structure formation in solution is studied in vitro using optical rheometry on aqueous solutions made from regenerated Bombyx mori cocoon silk. Concentrated solutions exhibit birefringence under flow, with a wormlike conformation of the silk molecules in concentrated salt solution. Changes in salt concentration and pH of the aqueous silk solutions result in differing degrees of alignment and aggregation. These results suggest that structural control in the natural silk spinning process is accomplished by chemical manipulation of the electrostatic interactions and hydrogen bonding between chains. Application of cryogenic methods in transmission electron microscopy also provides a unique look at hydration-dependent structures in gels of poly(vinyl alcohol) produced by freeze-thaw processing. Morphologies ranging from circular pores to fibrillar networks are observed in gels formed from aqueous PVOH solutions subjected to cycles of freezing and thawing. These morphologies can be directly associated with the progressive nature of the mechanism of gelation as it proceeds from liquid-liquid phase separation to crystallization with increased cycling. A comparison of the structures produced by cycling and by aging suggests that there is a similarity in structural changes, but a superposition of the effects of cycling and aging is not possible.

In situ growth of capping-free magnetic iron oxide nanoparticles on liquid-phase exfoliated graphene

NASA Astrophysics Data System (ADS)

Tsoufis, T.; Syrgiannis, Z.; Akhtar, N.; Prato, M.; Katsaros, F.; Sideratou, Z.; Kouloumpis, A.; Gournis, D.; Rudolf, P.

2015-05-01

We report a facile approach for the in situ synthesis of very small iron oxide nanoparticles on the surface of high-quality graphene sheets. Our synthetic strategy involved the direct, liquid-phase exfoliation of highly crystalline graphite (avoiding any oxidation treatment) and the subsequent chemical functionalization of the graphene sheets via the well-established 1,3-dipolar cycloaddition reaction. The resulting graphene derivatives were employed for the immobilization of the nanoparticle precursor (Fe cations) at the introduced organic groups by a modified wet-impregnation method, followed by interaction with acetic acid vapours. The final graphene-iron oxide hybrid material was achieved by heating (calcination) in an inert atmosphere. Characterization by X-ray diffraction, transmission electron and atomic force microscopy, Raman and X-ray photoelectron spectroscopy gave evidence for the formation of rather small (<12 nm), spherical, magnetite-rich nanoparticles which were evenly distributed on the surface of few-layer (<1.2 nm thick) graphene. Due to the presence of the iron oxide nanoparticles, the hybrid material showed a superparamagnetic behaviour at room temperature.We report a facile approach for the in situ synthesis of very small iron oxide nanoparticles on the surface of high-quality graphene sheets. Our synthetic strategy involved the direct, liquid-phase exfoliation of highly crystalline graphite (avoiding any oxidation treatment) and the subsequent chemical functionalization of the graphene sheets via the well-established 1,3-dipolar cycloaddition reaction. The resulting graphene derivatives were employed for the immobilization of the nanoparticle precursor (Fe cations) at the introduced organic groups by a modified wet-impregnation method, followed by interaction with acetic acid vapours. The final graphene-iron oxide hybrid material was achieved by heating (calcination) in an inert atmosphere. Characterization by X-ray diffraction, transmission electron and atomic force microscopy, Raman and X-ray photoelectron spectroscopy gave evidence for the formation of rather small (<12 nm), spherical, magnetite-rich nanoparticles which were evenly distributed on the surface of few-layer (<1.2 nm thick) graphene. Due to the presence of the iron oxide nanoparticles, the hybrid material showed a superparamagnetic behaviour at room temperature. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr00765h

Characterizations of GaN film growth by ECR plasma chemical vapor deposition

NASA Astrophysics Data System (ADS)

Fu, Silie; Chen, Junfang; Zhang, Hongbin; Guo, Chaofen; Li, Wei; Zhao, Wenfen

2009-06-01

The electron cyclotron resonance plasma-enhanced metalorganic chemical vapor deposition technology (ECR-MOPECVD) is adopted to grow GaN films on (0 0 0 1) α-Al2O3 substrate. The gas sources are pure N2 and trimethylgallium (TMG). Optical emission spectroscopy (OES) and thermodynamic analysis of GaN growth are applied to understand the GaN growth process. The OES of ECR plasma shows that TMG is significantly dissociated in ECR plasma. Reactants N and Ga in the plasma, obtained easily under the self-heating condition, are essential for the GaN growth. They contribute to the realization of GaN film growth at a relatively low temperature. The thermodynamic study shows that the driving force for the GaN growth is high when N2:TMG>1. Furthermore, higher N2:TMG flow ratio makes the GaN growth easier. Finally, X-ray diffraction, photoluminescence, and atomic force microscope are applied to investigate crystal quality, morphology, and roughness of the GaN films. The results demonstrate that the ECR-MOPECVD technology is favorable for depositing GaN films at low temperatures.

Domain structure of BiFeO3 thin films grown on patterned SrTiO3(001) substrates

NASA Astrophysics Data System (ADS)

Nakashima, Seiji; Seto, Shota; Kurokawa, Yuta; Fujisawa, Hironori; Shimizu, Masaru

2017-10-01

Recently, new functionalities of ferroelectric domain walls (DWs) have attracted much attention. To realize novel devices using the functionalities of the DWs, techniques to introduce the DWs at arbitrary positions in the ferroelectric thin films are necessary. In this study, we have demonstrated the introduction of the DWs at arbitrary positions in epitaxial BiFeO3 (BFO) thin films using the patterned surface of the SrTiO3 (STO) single-crystal substrate. On the slope pattern of the STO surface, the in-plane orientation of BFO has changed because the in-plane orientation of BFO can be controlled by the step propagation direction of the patterned surface. From the piezoresponse scanning force microscopy and X-ray diffraction reciprocal space mapping results, charged 109° DWs have been introduced into the BFO thin film at the bottom and top of the slope pattern of the STO surface. In addition, the conductivity modulation of the positively charged DW has been observed by current-sensitive atomic force microscopy imaging.

Magnetic nanocomposites based on phosphorus-containing polymers—structural characterization and thermal analysis

NASA Astrophysics Data System (ADS)

Alosmanov, R. M.; Szuwarzyński, M.; Schnelle-Kreis, J.; Matuschek, G.; Magerramov, A. M.; Azizov, A. A.; Zimmermann, R.; Zapotoczny, S.

2018-04-01

Fabrication of magnetic nanocomposites containing iron oxide nanoparticles formed in situ within a phosphorus-containing polymer matrix as well as its structural characterization and its thermal degradation is reported here. Comparative structural studies of the parent polymer and nanocomposites were performed using FTIR spectroscopy, x-ray diffraction, and atomic force microscopy. The results confirmed the presence of dispersed iron oxide magnetic nanoparticles in the polymer matrix. The formed composite combines the properties of porous polymer carriers and magnetic particles enabling easy separation and reapplication of such polymeric carriers used in, for example, catalysis or environmental remediation. Studies on thermal degradation of the composites revealed that the process proceeds in three stages while a significant influence of the embedded magnetic particles on that process was observed in the first two stages. Magnetic force microscopy studies revealed that nanocomposites and its calcinated form have strong magnetic properties. The obtained results provide a comprehensive characterization of magnetic nanocomposites and the products of their calcination that are important for their possible applications as sorbents (regeneration conditions, processing temperature, disposal, etc).

Two-photon x-ray diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stohr, J.

The interference pattern of a circular photon source has long been used to define the optical diffraction limit. Here we show the breakdown of conventional x-ray diffraction theory for the fundamental case of a “source”, consisting of a back-illuminated thin film in a circular aperture. When the conventional spontaneous x-ray scattering by atoms in the film is replaced at high incident intensity by stimulated resonant scattering, the film becomes the source of cloned photon twins and the diffraction pattern becomes self-focused beyond the diffraction limit. Furthermore, the case of cloned photon pairs is compared to and distinguished from entangled photonmore » pairs or biphotons.« less

Interpretation of small-angle diffraction experiments on opal-like photonic crystals

NASA Astrophysics Data System (ADS)

Marlow, F.; Muldarisnur, M.; Sharifi, P.; Zabel, H.

2011-08-01

Comprehensive structural information on artificial opals involving the deviations from the strongly dominating face-centered cubic structure is still missing. Recent structure investigations with neutrons and synchrotron sources have shown a high degree of order but also a number of unexpected scattering features. Here, we point out that the exclusion of the allowed 002-type diffraction peaks by a small atomic form factor is not obvious and that surface scattering has to be included as a possible source for the diffraction peaks. Our neutron diffraction data indicate that surface scattering is the main reason for the smallest-angle peaks in the diffraction patterns.

Electron Diffraction Using Transmission Electron Microscopy

PubMed Central

Bendersky, Leonid A.; Gayle, Frank W.

2001-01-01

Electron diffraction via the transmission electron microscope is a powerful method for characterizing the structure of materials, including perfect crystals and defect structures. The advantages of electron diffraction over other methods, e.g., x-ray or neutron, arise from the extremely short wavelength (≈2 pm), the strong atomic scattering, and the ability to examine tiny volumes of matter (≈10 nm3). The NIST Materials Science and Engineering Laboratory has a history of discovery and characterization of new structures through electron diffraction, alone or in combination with other diffraction methods. This paper provides a survey of some of this work enabled through electron microscopy. PMID:27500060

Two-photon x-ray diffraction

DOE PAGES

Stohr, J.

2017-01-11

The interference pattern of a circular photon source has long been used to define the optical diffraction limit. Here we show the breakdown of conventional x-ray diffraction theory for the fundamental case of a “source”, consisting of a back-illuminated thin film in a circular aperture. When the conventional spontaneous x-ray scattering by atoms in the film is replaced at high incident intensity by stimulated resonant scattering, the film becomes the source of cloned photon twins and the diffraction pattern becomes self-focused beyond the diffraction limit. Furthermore, the case of cloned photon pairs is compared to and distinguished from entangled photonmore » pairs or biphotons.« less

Direct Writing of Graphene-based Nanoelectronics via Atomic Force Microscopy

DTIC Science & Technology

2012-05-07

To) 07-05-2012 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Direct Writing of Graphene -based Nanoelectronics via Atomic Force Microscopy 5b. GRANT...ABSTRACT This project employs direct writing with an atomic force microscope (AFM) to fabricate simple graphene -based electronic components like resistors...and transistors at nanometer-length scales. The goal is to explore their electrical properties for graphene -based electronics. Conducting

Study of solid/liquid and solid/gas interfaces in Cu-isoleucine complex by surface X-ray diffraction

NASA Astrophysics Data System (ADS)

Ferrer, Pilar; Rubio-Zuazo, Juan; Castro, German R.

2013-02-01

The enzymes could be understood like structures formed by amino acids bonded with metals, which act as active sites. The research on the coordination of metal-amino acid complexes will bring light on the behavior of metal enzymes, due to the close relation existing between the atomic structure and the functionality. The Cu-isoleucine bond is considered as a good model system to attain a better insight into the characteristics of naturally occurring copper metalloproteins. The surface structure of metal-amino acid complex could be considered as a more realistic model for real systems under biologic working conditions, since the molecular packing is decreased. In the surface, the structural constrains are reduced, keeping the structural capability of surface complex to change as a function of the surrounding environment. In this work, we present a surface X-ray diffraction study on Cu-isoleucine complex under different ambient conditions. Cu(Ile)2 crystals of about 5 mm × 5 mm × 1 mm have been growth, by seeding method in a supersaturated solution, presenting a surface of high quality. The sample for the surface diffraction study was mounted on a cell specially designed for solid/liquid or solid/gas interface analysis. The Cu-isoleucine crystal was measured under a protective dry N2 gas flow and in contact with a saturated metal amino acid solution. The bulk and the surface signals were compared, showing different atomic structures. In both cases, from surface diffraction data, it is observed that the atomic structure of the top layer undergoes a clear structural deformation. A non-uniform surface relaxation is observed producing an inhomogeneous displacement of the surface atoms towards the surface normal.

Deformation in metallic glasses studied by synchrotron x-ray diffraction

DOE PAGES

Dmowski, Wojciech; Egami, Takeshi; Tong, Yang

2016-01-11

In this study, high mechanical strength is one of the superior properties of metallic glasses which render them promising as a structural material. However, understanding the process of mechanical deformation in strongly disordered matter, such as metallic glass, is exceedingly difficult because even an effort to describe the structure qualitatively is hampered by the absence of crystalline periodicity. In spite of such challenges, we demonstrate that high-energy synchrotron X-ray diffraction measurement under stress, using a two-dimensional detector coupled with the anisotropic pair-density function (PDF) analysis, has greatly facilitated the effort of unraveling complex atomic rearrangements involved in the elastic, anelastic,more » and plastic deformation of metallic glasses. Even though PDF only provides information on the correlation between two atoms and not on many-body correlations, which are often necessary in elucidating various properties, by using stress as means of exciting the system we can garner rich information on the nature of the atomic structure and local atomic rearrangements during deformation in glasses.« less

Remote state preparation through hyperentangled atomic states

NASA Astrophysics Data System (ADS)

Nawaz, Mehwish; ul-Islam, Rameez-; Ikram, Manzoor

2018-04-01

Hyperentangled states have enhanced channel capacity in quantum processing and have yielded` evident increased communication speed in quantum informatics as a consequence of excessively high information content coded over each quantum entity. In the present article, we intend to demonstrate this fact by utilizing atomic states simultaneously entangled both in internal as well as external degrees of freedom, i.e. the de Broglie motion for remote state preparation (RSP). The results clearly demonstrate that we can efficiently communicate two bit information while manipulating only a single quantum subsystem. The states are prepared and manipulated using atomic Bragg diffraction as well as Ramsey interferometry, both of which are now considered as standard, state of the art tools based on cavity quantum electrodynamics. Since atomic Bragg diffraction is a large interaction time regime and produces spatially well separated, decoherence resistant outputs, the schematics presented here for the RSP offer important perspectives on efficient detection as well as unambiguous information coding and readout. The article summarizes the experimental feasibility of the proposal, culminating with a brief discussion.

Effect of additional elements on compositional modulated atomic layered structure of hexagonal Co{sub 80}Pt{sub 20} alloy films with superlattice diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinata, Shintaro; Research Fellowship Division Japan Society for the Promotion of Science; Yamane, Akira

2016-05-15

The effect of additional element on compositionally modulated atomic layered structure of hexagonal Co{sub 80}Pt{sub 20} alloy films with superlattice diffraction was investigated. In this study it is found that the addition of Cr or W element to Co{sub 80}Pt{sub 20} alloy film shows less deterioration of hcp stacking structure and compositionally modulated atomic layer stacking structure as compared to Si or Zr or Ti with K{sub u} of around 1.4 or 1.0 × 10{sup 7} erg/cm{sup 3} at 5 at.% addition. Furthermore, for O{sub 2} addition of O{sub 2} ≥ 5.0 × 10{sup −3} Pa to CoPt alloy, compositionallymore » modulated atomic layer stacking structure will be deteriorated with enhancement of formation of hcp stacking structure which leads higher K{sub u} of 1.0 × 10{sup 7} erg/cm{sup 3}.« less

Radical Chemistry and Charge Manipulation with an Atomic Force Microscope

NASA Astrophysics Data System (ADS)

Gross, Leo

The fuctionalization of tips by atomic manipulation dramatically increased the resolution of atomic force microscopy (AFM). The combination of high-resolution AFM with atomic manipulation now offers the unprecedented possibility to custom-design individual molecules by making and breaking bonds with the tip of the microscope and directly characterizing the products on the atomic scale. We recently applied this technique to generate and study reaction intermediates and to investigate chemical reactions trigged by atomic manipulation. We formed diradicals by dissociating halogen atoms and then reversibly triggered ring-opening and -closing reactions via atomic manipulation, allowing us to switch and control the molecule's reactivity, magnetic and optical properties. Additional information about charge states and charge distributions can be obtained by Kelvin probe force spectroscopy. On multilayer insulating films we investigated single-electron attachment, detachment and transfer between individual molecules. EU ERC AMSEL (682144), EU project PAMS (610446).

MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields

PubMed Central

Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.

2011-01-01

We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689

Self-assembled indium arsenide quantum dots: Structure, formation dynamics, optical properties

NASA Astrophysics Data System (ADS)

Lee, Hao

1998-12-01

In this dissertation, we investigate the properties of InAs/GaAs quantum dots grown by molecular beam epitaxy. The structure and formation dynamics of InAs quantum dots are studied by a variety of structural characterization techniques. Correlations among the growth conditions, the structural characteristics, and the observed optical properties are explored. The most fundamental structural characteristic of the InAs quantum dots is their shape. Through detailed study of the reflection high energy electron diffraction patterns, we determined that self-assembled InAs islands possess a pyramidal shape with 136 bounding facets. Cross-sectional transmission electron microscopy images and atomic force microscopy images strongly support this model. The 136 model we proposed is the first model that is consistent with all reported shape features determined using different methods. The dynamics of coherent island formation is also studied with the goal of establishing the factors most important in determining the size, density, and the shape of self- organized InAs quantum dots. Our studies clearly demonstrate the roles that indium diffusion and desorption play in InAs island formation. An unexpected finding (from atomic force microscopy images) was that the island size distribution bifurcated during post- growth annealing. Photoluminescence spectra of the samples subjected to in-situ annealing prior to the growth of a capping layer show a distinctive double-peak feature. The power-dependence and temperature-dependence of the photoluminescence spectra reveals that the double- peak emission is associated with the ground-state transition of islands in two different size branches. These results confirm the island size bifurcation observed from atomic force microscopy images. The island size bifurcation provides a new approach to the control and manipulation of the island size distribution. Unexpected dependence of the photoluminescence line-shape on sample temperature and pump intensity was observed for samples grown at relatively high substrate temperatures. The behavior is modeled and explained in terms of competition between two overlapping transitions. The study underscores that the growth conditions can have a dramatic impact on the optical properties of the quantum dots. This dissertation includes both my previously published and unpublished authored materials.

Quantum Chemical Topology: Knowledgeable atoms in peptides

NASA Astrophysics Data System (ADS)

Popelier, Paul L. A.

2012-06-01

The need to improve atomistic biomolecular force fields remains acute. Fortunately, the abundance of contemporary computing power enables an overhaul of the architecture of current force fields, which typically base their electrostatics on fixed atomic partial charges. We discuss the principles behind the electrostatics of a more realistic force field under construction, called QCTFF. At the heart of QCTFF lies the so-called topological atom, which is a malleable box, whose shape and electrostatics changes in response to a changing environment. This response is captured by a machine learning method called Kriging. Kriging directly predicts each multipole moment of a given atom (i.e. the output) from the coordinates of the nuclei surrounding this atom (i.e. the input). This procedure yields accurate interatomic electrostatic energies, which form the basis for future-proof progress in force field design.

Atomic force microscopy as a tool for the investigation of living cells.

PubMed

Morkvėnaitė-Vilkončienė, Inga; Ramanavičienė, Almira; Ramanavičius, Arūnas

2013-01-01

Atomic force microscopy is a valuable and useful tool for the imaging and investigation of living cells in their natural environment at high resolution. Procedures applied to living cell preparation before measurements should be adapted individually for different kinds of cells and for the desired measurement technique. Different ways of cell immobilization, such as chemical fixation on the surface, entrapment in the pores of a membrane, or growing them directly on glass cover slips or on plastic substrates, result in the distortion or appearance of artifacts in atomic force microscopy images. Cell fixation allows the multiple use of samples and storage for a prolonged period; it also increases the resolution of imaging. Different atomic force microscopy modes are used for the imaging and analysis of living cells. The contact mode is the best for cell imaging because of high resolution, but it is usually based on the following: (i) image formation at low interaction force, (ii) low scanning speed, and (iii) usage of "soft," low resolution cantilevers. The tapping mode allows a cell to behave like a very solid material, and destructive shear forces are minimized, but imaging in liquid is difficult. The force spectroscopy mode is used for measuring the mechanical properties of cells; however, obtained results strongly depend on the cell fixation method. In this paper, the application of 3 atomic force microscopy modes including (i) contact, (ii) tapping, and (iii) force spectroscopy for the investigation of cells is described. The possibilities of cell preparation for the measurements, imaging, and determination of mechanical properties of cells are provided. The applicability of atomic force microscopy to diagnostics and other biomedical purposes is discussed.

Prediction of clathrate structure type and guest position by molecular mechanics.

PubMed

Fleischer, Everly B; Janda, Kenneth C

2013-05-16

The clathrate hydrates occur in various types in which the number, size, and shape of the various cages differ. Usually the clathrate type of a specific guest is predicted by the size and shape of the molecular guest. We have developed a methodology to determine the clathrate type employing molecular mechanics with the MMFF force field employing a strategy to calculate the energy of formation of the clathrate from the sum of the guest/cage energies. The clathrate type with the most negative (most stable) energy of formation would be the type predicted (we mainly focused on type I, type II, or bromine type). This strategy allows for a calculation to predict the clathrate type for any cage guest in a few minutes on a laptop computer. It proved successful in predicting the clathrate structure for 46 out of 47 guest molecules. The molecular mechanics calculations also provide a prediction of the guest position within the cage and clathrate structure. These predictions are generally consistent with the X-ray and neutron diffraction studies. By supplementing the diffraction study with molecular mechanics, we gain a more detailed insight regarding the details of the structure. We have also compared MM calculations to studies of the multiple occupancy of the cages. Finally, we present a density functional calculation that demonstrates that the inside of the clathrates cages have a relatively uniform and low electrostatic potential in comparison with the outside oxygen and hydrogen atoms. This implies that van der Waals forces will usually be dominant in the guest-cage interactions.

TiO2--a prototypical memristive material.

PubMed

Szot, K; Rogala, M; Speier, W; Klusek, Z; Besmehn, A; Waser, R

2011-06-24

Redox-based memristive switching has been observed in many binary transition metal oxides and related compounds. Since, on the one hand, many recent reports utilize TiO(2) for their studies of the memristive phenomenon and, on the other hand, there is a long history of the electronic structure and the crystallographic structure of TiO(2) under the impact of reduction and oxidation processes, we selected this material as a prototypical material to provide deeper insight into the mechanisms behind memristive switching. In part I, we briefly outline the results of the historical and recent studies of electroforming and resistive switching of TiO(2)-based cells. We describe the (tiny) stoichiometrical range for TiO(2 - x) as a homogeneous compound, the aggregation of point defects (oxygen vacancies) into extended defects, and the formation of the various Magnéli phases. Furthermore, we discuss the driving forces for these solid-state reactions from the thermodynamical point of view. In part II, we provide new experimental details about the hierarchical transformation of TiO(2) single crystals into Magnéli phases, and vice versa, under the influence of chemical, electrical and thermal gradients, on the basis of the macroscopic and nanoscopic measurements. Those include thermogravimetry, high-temperature x-ray diffraction (XRD), high-temperature conductivity measurements, as well as low-energy electron diffraction (LEED), x-ray photoelectron spectroscopy (XPS), and LC-AFM (atomic force microscope equipped with a conducting tip) studies. Conclusions are drawn concerning the relevant parameters that need to be controlled in order to tailor the memristive properties.

Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources.

PubMed

Tang, M X; Zhang, Y Y; E, J C; Luo, S N

2018-05-01

Polychromatic synchrotron undulator X-ray sources are useful for ultrafast single-crystal diffraction under shock compression. Here, simulations of X-ray diffraction of shock-compressed single-crystal tantalum with realistic undulator sources are reported, based on large-scale molecular dynamics simulations. Purely elastic deformation, elastic-plastic two-wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission-mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X-ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.

Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, M. X.; Zhang, Y. Y.; E, J. C.

Polychromatic synchrotron undulator X-ray sources are useful for ultrafast single-crystal diffraction under shock compression. Here, simulations of X-ray diffraction of shock-compressed single-crystal tantalum with realistic undulator sources are reported, based on large-scale molecular dynamics simulations. Purely elastic deformation, elastic–plastic two-wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission-mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X-ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of themore » diffraction patterns is discussed.« less

Crucial Experiments in Quantum Physics.

ERIC Educational Resources Information Center

Trigg, George L.

The six experiments included in this monography are titled Blackbody Radiation, Collision of Electrons with Atoms, The Photoelectric Effect, Magnetic Properties of Atoms, The Scattering of X-Rays, and Diffraction of Electrons by a Crystal Lattice. The discussion provides historical background by giving description of the original experiments and…

Characterization of atomic-layer MoS2 synthesized using a hot filament chemical vapor deposition method

NASA Astrophysics Data System (ADS)

Ying-Zi, Peng; Yang, Song; Xiao-Qiang, Xie; Yuan, Li; Zheng-Hong, Qian; Ru, Bai

2016-05-01

Atomic-layer MoS2 ultrathin films are synthesized using a hot filament chemical vapor deposition method. A combination of atomic force microscopy (AFM), x-ray diffraction (XRD), high-resolution transition electron microscopy (HRTEM), photoluminescence (PL), and x-ray photoelectron spectroscopy (XPS) characterization methods is applied to investigate the crystal structures, valence states, and compositions of the ultrathin film areas. The nucleation particles show irregular morphology, while for a larger size somewhere, the films are granular and the grains have a triangle shape. The films grow in a preferred orientation (002). The HRTEM images present the graphene-like structure of stacked layers with low density of stacking fault, and the interlayer distance of plane is measured to be about 0.63 nm. It shows a clear quasi-honeycomb-like structure and 6-fold coordination symmetry. Room-temperature PL spectra for the atomic layer MoS2 under the condition of right and left circular light show that for both cases, the A1 and B1 direct excitonic transitions can be observed. In the meantime, valley polarization resolved PL spectra are obtained. XPS measurements provide high-purity samples aside from some contaminations from the air, and confirm the presence of pure MoS2. The stoichiometric mole ratio of S/Mo is about 2.0-2.1, suggesting that sulfur is abundant rather than deficient in the atomic layer MoS2 under our experimental conditions. Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant Nos. LY16F040003 and LY16A040007) and the National Natural Science Foundation of China (Grant Nos. 51401069 and 11574067).

Polyethylene nano crystalsomes formed at a curved liquid/liquid interface.

PubMed

Wang, Wenda; Staub, Mark C; Zhou, Tian; Smith, Derrick M; Qi, Hao; Laird, Eric D; Cheng, Shan; Li, Christopher Y

2017-12-21

Crystallization is incommensurate with nanoscale curved space due to the lack of three dimensional translational symmetry of the latter. Herein, we report the formation of single-crystal-like, nanosized polyethylene (PE) capsules using a miniemulsion solution crystallization method. The miniemulsion was formed at elevated temperatures using PE organic solution as the oil phase and sodium dodecyl sulfate as the surfactant. Subsequently, cooling the system stepwisely for controlled crystallization led to the formation of hollow, nanosized PE crystalline capsules, which are named as crystalsomes since they mimic the classical self-assembled structures such as liposome, polymersome and colloidosome. We show that the formation of the nanosized PE crystalsomes is driven by controlled crystallization at the curved liquid/liquid interface of the miniemulson droplet. The morphology, structure and mechanical properties of the PE crystalsomes were characterized using scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and atomic force spectroscopy. Electron diffraction showed the single-crystal-like nature of the crystalsomes. The incommensurateness between the nanocurved interface and the crystalline packing led to reduced crystallinity and crystallite size of the PE crystalsome, as observed from the X-ray diffraction measurements. Moreover, directly quenching the emulsion below the spinodal line led to the formation of hierarchical porous PE crystalsomes due to the coupling of the PE crystallization and liquid/liquid phase separation. We anticipate that this unique crystalsome represents a new type of nanostructure that might be used as nanodrug carriers and ultrasound contrast agents.

Laser damage properties of TiO{sub 2}/Al{sub 2}O{sub 3} thin films grown by atomic layer deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei Yaowei; Liu Hao; Sheng Ouyang

2011-08-20

Research on thin film deposited by atomic layer deposition (ALD) for laser damage resistance is rare. In this paper, it has been used to deposit TiO{sub 2}/Al{sub 2}O{sub 3} films at 110 deg. C and 280 deg. C on fused silica and BK7 substrates. Microstructure of the thin films was investigated by x-ray diffraction. The laser-induced damage threshold (LIDT) of samples was measured by a damage test system. Damage morphology was studied under a Nomarski differential interference contrast microscope and further checked under an atomic force microscope. Multilayers deposited at different temperatures were compared. The results show that the filmsmore » deposited by ALD had better uniformity and transmission; in this paper, the uniformity is better than 99% over 100 mm {Phi} samples, and the transmission is more than 99.8% at 1064 nm. Deposition temperature affects the deposition rate and the thin film microstructure and further influences the LIDT of the thin films. As to the TiO{sub 2}/Al{sub 2}O{sub 3} films, the LIDTs were 6.73{+-}0.47 J/cm{sup 2} and 6.5{+-}0.46 J/cm{sup 2} at 110 deg. C on fused silica and BK7 substrates, respectively. The LIDTs at 110 deg. C are notably better than 280 deg. C.« less

Elemental Identification by Combining Atomic Force Microscopy and Kelvin Probe Force Microscopy.

PubMed

Schulz, Fabian; Ritala, Juha; Krejčí, Ondrej; Seitsonen, Ari Paavo; Foster, Adam S; Liljeroth, Peter

2018-06-01

There are currently no experimental techniques that combine atomic-resolution imaging with elemental sensitivity and chemical fingerprinting on single molecules. The advent of using molecular-modified tips in noncontact atomic force microscopy (nc-AFM) has made it possible to image (planar) molecules with atomic resolution. However, the mechanisms responsible for elemental contrast with passivated tips are not fully understood. Here, we investigate elemental contrast by carrying out both nc-AFM and Kelvin probe force microscopy (KPFM) experiments on epitaxial monolayer hexagonal boron nitride (hBN) on Ir(111). The hBN overlayer is inert, and the in-plane bonds connecting nearest-neighbor boron and nitrogen atoms possess strong covalent character and a bond length of only ∼1.45 Å. Nevertheless, constant-height maps of both the frequency shift Δ f and the local contact potential difference exhibit striking sublattice asymmetry. We match the different atomic sites with the observed contrast by comparison with nc-AFM image simulations based on the density functional theory optimized hBN/Ir(111) geometry, which yields detailed information on the origin of the atomic-scale contrast.

Neutron diffraction study of the formation of ordered antiphase domains in cubic titanium carbide TiC{sub 0.60}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khidirov, I., E-mail: khidirov@inp.uz; Parpiev, A. S.

2013-05-15

A series of superstructural reflections (described within the sp. gr. Fd3m) are found to be split into three symmetric parts in the neutron powder diffraction pattern of titanium carbide TiC{sub 0.60} annealed at a temperature of 600 Degree-Sign C. No splitting of superstructural reflections is observed in the neutron diffraction pattern of TiC{sub 0.60} annealed at relatively high temperatures (780 Degree-Sign C). This phenomenon can be explained by that fact that the ordering of carbon atoms at relatively high temperatures (780 Degree-Sign C) is accompanied by the formation of randomly oriented rather large antiphase domains (APDs) (450 A). At relativelymore » low temperatures (600 Degree-Sign C), stacking faults arise in the arrangement of partially ordered carbon atoms. In this case, relatively small ordered APDs (290 A) are formed, along with disordered ones.« less

Tribocorrosion Failure Mechanism of TiN/SiOx Duplex Coating Deposited on AISI304 Stainless Steel.

PubMed

Chen, Qiang; Xie, Zhiwen; Chen, Tian; Gong, Feng

2016-11-26

TiN/SiO x duplex coatings were synthesized on AISI304 stainless steel by plasma immersion ion implantation and deposition (PIIID) followed by radio frequency magnetron sputtering (RFMS). The microstructure and tribocorrosion failure behaviors of the duplex coatings were investigated by X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, atomic force microscopy, reciprocating-sliding tribometer, and electrochemical tests. The as-deposited duplex coating had a two-layered columnar growth structure consisting of face-centered cubic TiN and amorphous SiO x . Sliding tests showed that the TiN interlayer had good adhesion with the substrate, but the SiO x layer suffered from severe delamination failure. Friction force induced a number of micro-cracks in the coating, which provided channels for the diffusion of NaCl solution. The tribocorrosion test showed that the duplex coating exhibited a lower wear-performance in NaCl solution than in ambient atmosphere. Multi-scale chloride ion corrosion occurred simultaneously and substantially degraded the bonding strength of the columnar crystals or neighboring layers. Force-corrosion synergy damage eventually led to multi-degradation failure of the duplex coating. The presented results provide a comprehensive understanding of the tribocorrosion failure mechanism in coatings with duplex architecture.

Interpretation of frequency modulation atomic force microscopy in terms of fractional calculus

NASA Astrophysics Data System (ADS)

Sader, John E.; Jarvis, Suzanne P.

2004-07-01

It is widely recognized that small amplitude frequency modulation atomic force microscopy probes the derivative of the interaction force between tip and sample. For large amplitudes, however, such a physical connection is currently lacking, although it has been observed that the frequency shift presents a quantity intermediate to the interaction force and energy for certain force laws. Here we prove that these observations are a universal property of large amplitude frequency modulation atomic force microscopy, by establishing that the frequency shift is proportional to the half-fractional integral of the force, regardless of the force law. This finding indicates that frequency modulation atomic force microscopy can be interpreted as a fractional differential operator, where the order of the derivative/integral is dictated by the oscillation amplitude. We also establish that the measured frequency shift varies systematically from a probe of the force gradient for small oscillation amplitudes, through to the measurement of a quantity intermediate to the force and energy (the half-fractional integral of the force) for large oscillation amplitudes. This has significant implications to measurement sensitivity, since integrating the force will smooth its behavior, while differentiating it will enhance variations. This highlights the importance in choice of oscillation amplitude when wishing to optimize the sensitivity of force spectroscopy measurements to short-range interactions and consequently imaging with the highest possible resolution.

Diffraction and microscopy with attosecond electron pulse trains

NASA Astrophysics Data System (ADS)

Morimoto, Yuya; Baum, Peter

2018-03-01

Attosecond spectroscopy1-7 can resolve electronic processes directly in time, but a movie-like space-time recording is impeded by the too long wavelength ( 100 times larger than atomic distances) or the source-sample entanglement in re-collision techniques8-11. Here we advance attosecond metrology to picometre wavelength and sub-atomic resolution by using free-space electrons instead of higher-harmonic photons1-7 or re-colliding wavepackets8-11. A beam of 70-keV electrons at 4.5-pm de Broglie wavelength is modulated by the electric field of laser cycles into a sequence of electron pulses with sub-optical-cycle duration. Time-resolved diffraction from crystalline silicon reveals a < 10-as delay of Bragg emission and demonstrates the possibility of analytic attosecond-ångström diffraction. Real-space electron microscopy visualizes with sub-light-cycle resolution how an optical wave propagates in space and time. This unification of attosecond science with electron microscopy and diffraction enables space-time imaging of light-driven processes in the entire range of sample morphologies that electron microscopy can access.

A multi-dataset data-collection strategy produces better diffraction data

PubMed Central

Liu, Zhi-Jie; Chen, Lirong; Wu, Dong; Ding, Wei; Zhang, Hua; Zhou, Weihong; Fu, Zheng-Qing; Wang, Bi-Cheng

2011-01-01

A multi-dataset (MDS) data-collection strategy is proposed and analyzed for macromolecular crystal diffraction data acquisition. The theoretical analysis indicated that the MDS strategy can reduce the standard deviation (background noise) of diffraction data compared with the commonly used single-dataset strategy for a fixed X-ray dose. In order to validate the hypothesis experimentally, a data-quality evaluation process, termed a readiness test of the X-ray data-collection system, was developed. The anomalous signals of sulfur atoms in zinc-free insulin crystals were used as the probe to differentiate the quality of data collected using different data-collection strategies. The data-collection results using home-laboratory-based rotating-anode X-ray and synchrotron X-ray systems indicate that the diffraction data collected with the MDS strategy contain more accurate anomalous signals from sulfur atoms than the data collected with a regular data-collection strategy. In addition, the MDS strategy offered more advantages with respect to radiation-damage-sensitive crystals and better usage of rotating-anode as well as synchrotron X-rays. PMID:22011470

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

DOE PAGES

Fortmann-Grote, Carsten; Buzmakov, Alexey; Jurek, Zoltan; ...

2017-09-01

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. In conclusion, it is found that the optimal pulse duration for molecules with a few thousand atoms at 5 keV lies between 3 and 9 fs.

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fortmann-Grote, Carsten; Buzmakov, Alexey; Jurek, Zoltan

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. In conclusion, it is found that the optimal pulse duration for molecules with a few thousand atoms at 5 keV lies between 3 and 9 fs.

NEUTRON DIFFRACTION INVESTIGATIONS OF FERROMAGNETIC PALLADIUM AND IRON GROUP ALLOYS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cable, J.W.; Wollan, E.O.; Koehler, W.C.

1962-03-01

In order to account for the magnetic properties of alloys It becomes important to determine the individual magnetic moments of the constituent atoms. This determination can be accomplished by means of neutron diffraction and magnetic induction measurements. Such measurements are made on the ferromagnetic alloys Pd/sub 3/Fe, PdFe, Pd/sub 3/Co, PdCo, Ni/sub 3/Co, and NiCo. The average moment values are obtained from magnetic induction measurements while the differences in the atomic moments are determined from either the ferromagnetic diffuse scattering by the disordered alloys or the superlattice reflections by the ordered alloys. (auth)

Atomic spectroscopy and holography: A combined laboratory experiment at the intermediate undergraduate level

NASA Astrophysics Data System (ADS)

Bates, Harry E.

1984-05-01

Holography is a new and exciting field that has found many applications in physics and engineering. Atomic spectroscopy has been the experimental cornerstone of modern physics and chemistry. This paper reports on an intermediate undergraduate laboratory experiment that combines fundamental ideas and techniques of both fields. The student utilizes holographic techniques to make a small sinusoidal diffraction grating and then uses this grating to analyze the spectrum of hydrogen. The Rydberg constant can be determined from the wavelength, the angle between the laser beams used to make the grating, and the observed diffractions angles of lines of the Balmer series.

XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

NASA Astrophysics Data System (ADS)

Neverov, V. S.

XaNSoNS is an open source software with GPU support, which simulates X-ray and neutron 1D (or 2D) diffraction patterns and pair-distribution functions (PDF) for amorphous or crystalline nanoparticles (up to ∼107 atoms) of heterogeneous structural content. Among the multiple parameters of the structure the user may specify atomic displacements, site occupancies, molecular displacements and molecular rotations. The software uses general equations nonspecific to crystalline structures to calculate the scattering intensity. It supports four major standards of parallel computing: MPI, OpenMP, Nvidia CUDA and OpenCL, enabling it to run on various architectures, from CPU-based HPCs to consumer-level GPUs.

Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains

PubMed Central

Sabater, Carlos; Untiedt, Carlos

2015-01-01

Summary This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a ‘Berry force’. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose. PMID:26734525

Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids

NASA Astrophysics Data System (ADS)

Chu, Huiying; Peng, Xiangda; Li, Yan; Zhang, Yuebin; Min, Hanyi; Li, Guohui

2018-04-01

A polarizable atomic multipole-based force field for the membrane bilayer models 1,2-dioleoyl-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE) has been developed. The force field adopts the same framework as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) model, in which the charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments. Many-body polarization including the inter- and intra-molecular polarization is modelled in a consistent manner with distributed atomic polarizabilities. The van der Waals parameters were first transferred from existing AMOEBA parameters for small organic molecules and then optimised by fitting to ab initio intermolecular interaction energies between models and a water molecule. Molecular dynamics simulations of the two aqueous DOPC and POPE membrane bilayer systems, consisting of 72 model molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, etc. were consistent with experimental values.

Friction and Wear on the Atomic Scale

NASA Astrophysics Data System (ADS)

Gnecco, Enrico; Bennewitz, Roland; Pfeiffer, Oliver; Socoliuc, Anisoara; Meyer, Ernst

Friction has long been the subject of research: the empirical da Vinci-Amontons friction laws have been common knowledge for centuries. Macroscopic experiments performed by the school of Bowden and Tabor revealed that macroscopic friction can be related to the collective action of small asperities. Over the last 15 years, experiments performed with the atomic force microscope have provided new insights into the physics of single asperities sliding over surfaces. This development, together with the results from complementary experiments using surface force apparatus and the quartz microbalance, have led to the new field of nanotribology. At the same time, increasing computing power has permitted the simulation of processes that occur during sliding contact involving several hundreds of atoms. It has become clear that atomic processes cannot be neglected when interpreting nanotribology experiments. Even on well-defined surfaces, experiments have revealed that atomic structure is directly linked to friction force. This chapter will describe friction force microscopy experiments that reveal, more or less directly, atomic processes during sliding contact.

Structural and spectroscopic analysis of ex-situ annealed RF sputtered aluminium doped zinc oxide thin films

NASA Astrophysics Data System (ADS)

Otieno, Francis; Airo, Mildred; Erasmus, Rudolph M.; Billing, David G.; Quandt, Alexander; Wamwangi, Daniel

2017-08-01

Aluminium doped zinc oxide thin films are prepared by Radio Frequency magnetron sputtering in pure argon atmosphere at 100 W. The structural results reveal good film adhesion on a silicon substrate (001). The thin films were then subjected to heat treatment in a furnace under ambient air. The structural, morphological, and optical properties of the thin films as a function of deposition time and annealing temperatures have been investigated using Grazing incidence X-Ray Diffraction (GIXRD), Atomic Force Microscopy, and Scanning Electronic Microscopy. The photoluminescence properties of the annealed films showed significant changes in the optical properties attributed to mid gap defects. Annealing increases the crystallite size and the roughness of the film. The crystallinity of the films also improved as evident from the Raman and XRD studies.

Facile synthesis of graphene-wrapped honeycomb MnO2 nanospheres and their application in supercapacitors.

PubMed

Zhu, Jiayi; He, Junhui

2012-03-01

Graphene-wrapped MnO(2) nanocomposites were first fabricated by coassembly between honeycomb MnO(2) nanospheres and graphene sheets via electrostatic interaction. The materials were characterized by means of X-ray diffraction, scanning electron microscopy, transmission electron microscopy, atomic force microscopy, and thermogravimetric analysis. The novel MnO(2)/graphene hybrid materials were used for investigation of electrochemical capacitive behaviors. The hybrid materials displayed enhanced capacitive performance (210 F/g at 0.5 A/g). Additionally, over 82.4% of the initial capacitance was retained after repeating the cyclic voltammetry test for 1000 cycles. The improved electrochemical performance might be attributed to the combination of the pesudocapacitance of MnO(2) nanospheres with the honeycomb-like "opened" structure and good electrical conductivity of graphene sheets. © 2012 American Chemical Society

Characterization of barium strontium titanate thin films on sapphire substrate prepared via RF magnetron sputtering system

NASA Astrophysics Data System (ADS)

Jamaluddin, F. W.; Khalid, M. F. Abdul; Mamat, M. H.; Zoolfakar, A. S.; Zulkefle, M. A.; Rusop, M.; Awang, Z.

2018-05-01

Barium Strontium Titanate (Ba0.5Sr0.5TiO3) is known to have a high dielectric constant and low loss at microwave frequencies. These unique features are useful for many electronic applications. This paper focuses on material characterization of BST thin films deposited on sapphire substrate by RF magnetron sputtering system. The sample was then annealed at 900 °C for two hours. Several methods were used to characterize the structural properties of the material such as X-ray diffraction (XRD) and atomic force microscopy (AFM). Field emission scanning electron microscopy (FESEM) was used to analyze the surface morphology of the thin film. From the results obtained, it can be shown that the annealed sample had a rougher surface and better crystallinity as compared to as-deposited sample.

Laser-induced phase transitions of Ge2Sb2Te5 thin films used in optical and electronic data storage and in thermal lithography.

PubMed

Chu, Cheng Hung; Shiue, Chiun Da; Cheng, Hsuen Wei; Tseng, Ming Lun; Chiang, Hai-Pang; Mansuripur, Masud; Tsai, Din Ping

2010-08-16

Amorphous thin films of Ge(2)Sb(2)Te(5), sputter-deposited on a ZnS-SiO(2) dielectric layer, are investigated for the purpose of understanding the structural phase-transitions that occur under the influence of tightly-focused laser beams. Selective chemical etching of recorded marks in conjunction with optical, atomic force, and electron microscopy as well as local electron diffraction analysis are used to discern the complex structural features created under a broad range of laser powers and pulse durations. Clarifying the nature of phase transitions associated with laser-recorded marks in chalcogenide Ge(2)Sb(2)Te(5) thin films provides useful information for reversible optical and electronic data storage, as well as for phase-change (thermal) lithography.

Self-Cleaning Anticondensing Glass via Supersonic Spraying of Silver Nanowires, Silica, and Polystyrene Nanoparticles.

PubMed

Lee, Jong-Gun; An, Seongpil; Kim, Tae-Gun; Kim, Min-Woo; Jo, Hong-Seok; Swihart, Mark T; Yarin, Alexander L; Yoon, Sam S

2017-10-11

We have sequentially deposited layers of silver nanowires (AgNWs), silicon dioxide (SiO 2 ) nanoparticles, and polystyrene (PS) nanoparticles on uncoated glass by a rapid low-cost supersonic spraying method to create antifrosting, anticondensation, and self-cleaning glass. The conductive silver nanowire network embedded in the coating allows electrical heating of the glass surface. Supersonic spraying is a single-step coating technique that does not require vacuum. The fabricated multifunctional glass was characterized by X-ray diffraction analysis (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), ultraviolet-visible spectroscopy, and transmission electron microscopy (TEM). The thermal insulation and antifrosting performance were demonstrated using infrared thermal imaging. The reliability of the electrical heating function was tested through extensive cycling. This transparent multifunctional coating holds great promise for use in various smart window designs.

Correlation between surface properties and wettability of multi-scale structured biocompatible surfaces

NASA Astrophysics Data System (ADS)

Gorodzha, S. N.; Surmeneva, M. A.; Prymak, O.; Wittmar, A.; Ulbricht, M.; Epple, M.; Teresov, A.; Koval, N.; Surmenev, R. A.

2015-11-01

The influence of surface properties of radio-frequency (RF) magnetron deposited hydroxyapatite (HA) and Si-containing HA coatings on wettability was studied. The composition and morphology of the coatings fabricated on titanium (Ti) were characterized using atomic force microscopy (AFM) and X-ray diffraction (XRD). The surface wettability was studied using contact angle analysis. Different geometric parameters of acid-etched (AE) and pulse electron beam (PEB)-treated Ti substrates and silicate content in the HA films resulted in the different morphology of the coatings at micro- and nano- length scales. Water contact angles for the HA coated Ti samples were evaluated as a combined effect of micro roughness of the substrate and nano-roughness of the HA films resulting in higher water contact angles compared with acid-etched (AE) or pulse electron beam (PEB) treated Ti substrates.

Synthesis, physicochemical and optical properties of bis-thiosemicarbazone functionalized graphene oxide

NASA Astrophysics Data System (ADS)

Kumar, Santosh; Wani, Mohmmad Y.; Arranja, Claudia T.; Castro, Ricardo A. E.; Paixão, José A.; Sobral, Abilio J. F. N.

2018-01-01

Fluorescent materials are important for low-cost opto-electronic and biomedical sensor devices. In this study we present the synthesis and characterization of graphene modified with bis-thiosemicarbazone (BTS). This new material was characterized using Fourier transform infrared spectroscopy (FT-IR), Ultraviolet-visible (UV-Vis) and Raman spectroscopy techniques. Further evaluation by X-ray diffraction (XRD), thermo-gravimetric analysis (TGA), differential scanning calorimetry (DSC), scanning electron microscopy (SEM) and atomic-force microscopy (AFM) allowed us to fully characterize the morphology of the fabricated material. The average height of the BTSGO sheet is around 10 nm. Optical properties of BTSGO evaluated by photoluminescence (PL) spectroscopy showed red shift at different excitation wavelength compared to graphene oxide or bisthiosemicarbazide alone. These results strongly suggest that BTSGO material could find potential applications in graphene based optoelectronic devices.

Effect of stress, strain and optical properties in vacuum and normal annealed ZnO thin films using RF magnetron sputtering

NASA Astrophysics Data System (ADS)

Kumar, B. Santhosh; Purvaja, K.; Harinee, N.; Venkateswaran, C.

2018-05-01

Zinc oxide thin films have been deposited on quartz substrate using RF magnetron sputtering. The deposited films were subjected to different annealing atmosphere at a fixed temperature of 500 °C for 5h. The X-ray diffraction (XRD) patterns reveals the shift in the peak of both normal annealed and vacuum annealed thin films when compared to as-deposited ZnO film. The crystallite size, intrinsic stress and other parameters were calculated from XRD data. The surface morphology of the obtained films were studied using Atomic force microscopy (AFM). From Uv-Visible spectroscopy, the peak at 374 nm of all the films is characteristics of ZnO. The structural, thermal stability and optical properties of the annealed ZnO films are discussed in detail.

Adsorption of dodecylamine hydrochloride on graphene oxide in water

NASA Astrophysics Data System (ADS)

Chen, Peng; Li, Hongqiang; Song, Shaoxian; Weng, Xiaoqing; He, Dongsheng; Zhao, Yunliang

Cationic surfactants in water are difficult to be degraded, leading to serious water pollution. In this work, graphene oxide (GO) was used as an adsorbent for removing Dodecylamine Hydrochloride (DACl), a representative cationic surfactant. X-ray diffraction (XRD), FT-IR spectroscopy and atomic force microscope (AFM) were used to characterize the prepared GO. The adsorption of DACl on GO have been investigated through measurements of adsorption capacity, zeta potential, FTIR, and X-ray photoelectron spectroscopy (XPS). The experimental results have shown that the adsorption kinetics could be described as a rate-limiting pseudo second-order process, and the adsorption isotherm agreed well with the Freundlich model. GO was a good adsorbent for DACl removal, compared with coal fly ash and powdered activated carbon. The adsorption process was endothermic, and could be attributed to electrostatic interaction and hydrogen bonding between DACl and GO.

In situ three-dimensional reciprocal-space mapping during mechanical deformation.

PubMed

Cornelius, T W; Davydok, A; Jacques, V L R; Grifone, R; Schülli, T; Richard, M I; Beutier, G; Verdier, M; Metzger, T H; Pietsch, U; Thomas, O

2012-09-01

Mechanical deformation of a SiGe island epitaxically grown on Si(001) was studied by a specially adapted atomic force microscope and nanofocused X-ray diffraction. The deformation was monitored during in situ mechanical loading by recording three-dimensional reciprocal-space maps around a selected Bragg peak. Scanning the energy of the incident beam instead of rocking the sample allowed the safe and reliable measurement of the reciprocal-space maps without removal of the mechanical load. The crystal truncation rods originating from the island side facets rotate to steeper angles with increasing mechanical load. Simulations of the displacement field and the intensity distribution, based on the finite-element method, reveal that the change in orientation of the side facets of about 25° corresponds to an applied pressure of 2-3 GPa on the island top plane.

Direct laser sintered WC-10Co/Cu nanocomposites

NASA Astrophysics Data System (ADS)

Gu, Dongdong; Shen, Yifu

2008-04-01

In the present work, the direct metal laser sintering (DMLS) process was used to prepare the WC-Co/Cu nanocomposites in bulk form. The WC reinforcing nanoparticles were added in the form of WC-10 wt.% Co composite powder. The microstructural features and mechanical properties of the laser-sintered sample were characterized by X-ray diffraction (XRD), atomic force microscope (AFM), scanning electron microscope (SEM), energy dispersive X-ray spectroscope (EDX), and nanoindentation tester. It showed that the original nanometric nature of the WC reinforcing particulates was well retained without appreciable grain growth after laser processing. A homogeneous distribution of the WC reinforcing nanoparticles with a coherent particulate/matrix interfacial bonding was obtained in the laser-sintered structure. The 94.3% dense nanocomposites have a dynamic nanohardness of 3.47 GPa and a reduced elastic modulus of 613.42 GPa.

Tin-Assisted Synthesis of ɛ -Ga2O3 by Molecular Beam Epitaxy

NASA Astrophysics Data System (ADS)

Kracht, M.; Karg, A.; Schörmann, J.; Weinhold, M.; Zink, D.; Michel, F.; Rohnke, M.; Schowalter, M.; Gerken, B.; Rosenauer, A.; Klar, P. J.; Janek, J.; Eickhoff, M.

2017-11-01

The synthesis of ɛ -Ga2O3 and β -Ga2O3 by plasma-assisted molecular beam epitaxy on (001 )Al2O3 substrates is studied. The growth window of β -Ga2O3 in the Ga-rich regime, usually limited by the formation of volatile gallium suboxide, is expanded due to the presence of tin during the growth process, which stabilizes the formation of gallium oxides. X-ray diffraction, transmission electron microscopy, time-of-flight secondary-ion mass spectrometry, Raman spectroscopy, and atomic force microscopy are used to analyze the influence of tin on the layer formation. We demonstrate that it allows the synthesis of phase-pure ɛ -Ga2O3 . A growth model based on the oxidation of gallium suboxide by reduction of an intermediate sacrificial tin oxide is suggested.

Structural and morphological properties of ITO thin films grown by magnetron sputtering

NASA Astrophysics Data System (ADS)

Ghorannevis, Z.; Akbarnejad, E.; Ghoranneviss, M.

2015-10-01

Physical properties of transparent and conducting indium tin oxide (ITO) thin films grown by radiofrequency (RF) magnetron sputtering are studied systematically by changing deposition time. The X-ray diffraction (XRD) data indicate polycrystalline thin films with grain orientations predominantly along the (2 2 2) and (4 0 0) directions. From atomic force microscopy (AFM) it is found that by increasing the deposition time, the roughness of the film increases. Scanning electron microscopy (SEM) images show a network of a high-porosity interconnected nanoparticles, which approximately have a pore size ranging between 20 and 30 nm. Optical measurements suggest an average transmission of 80 % for the ITO films. Sheet resistances are investigated using four-point probes, which imply that by increasing the film thickness the resistivities of the films decrease to 2.43 × 10-5 Ω cm.

Fine-grained BaZr0.2Ti0.8O3 thin films for tunable device applications

NASA Astrophysics Data System (ADS)

Ying, Z.; Yun, P.; Wang, D. Y.; Zhou, X. Y.; Song, Z. T.; Feng, S. L.; Wang, Y.; Chan, H. L. W.

2007-04-01

A study of the structure and in-plane dielectric properties of BaZr0.2Ti0.8O3 thin film epitaxially grown on (LaAlO3)0.3(Sr2AlTaO6)0.35 (001) single-crystal substrates through pulsed-laser deposition has been carried out. X-ray diffraction measurements revealed a good crystallinity and tensile in-plane stress in the film. Fine grains with an average size of ˜20 nm were observed using atomic force microscopy. Curie temperature of the film was found to be ˜120 °C, which is 100 °C higher than that of the ceramic. Butterfly-shaped C-V curve confirmed the in-plane ferroelectric state in the film. A large dielectric tunability of ˜50% was found in the film.

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

NASA Astrophysics Data System (ADS)

Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

2016-01-01

Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG.

PubMed

Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

2016-01-21

Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

Influence of bias voltage on structural and optical properties of TiN{sub x} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Omveer, E-mail: poonia.omveer@gmail.com; Dahiya, Raj P.; Deenbandhu Chhotu Ram University of Science and Technology, Murthal – 131039

In the present work, Ti thin films were deposited on Si substrate using DC sputtering technique. Indigenous hot cathode arc discharge plasma system was used for nitriding over these samples, where the plasma parameters and work piece can be controlled independently. A mixture of H{sub 2} and N{sub 2} gases (in the ratio of 80:20) was supplied into the plasma chamber. The effect of bias voltage on the crystal structure, morphology and optical properties was investigated by employing various physical techniques such as X-ray Diffraction, Atomic Force Microscopy and UV-Vis spectrometry. It was found that bias voltage affects largely themore » crystal structure and band gap which in turn is responsible for the modifications in optical properties of the deposited films.« less

Engineering the mobility increment in pentacene-based field-effect transistors by fast cooling of polymeric modification layer

NASA Astrophysics Data System (ADS)

Ling, Haifeng; Zhang, Chenxi; Chen, Yan; Shao, Yaqing; Li, Wen; Li, Huanqun; Chen, Xudong; Yi, Mingdong; Xie, Linghai; Huang, Wei

2017-06-01

In this work, we investigate the effect of the cooling rate of polymeric modification layers (PMLs) on the mobility improvement of pentacene-based organic field-effect transistors (OFETs). In contrast to slow cooling (SC), the OFETs fabricated through fast cooling (FC) with PMLs containing side chain-phenyl rings, such as polystyrene (PS) and poly (4-vinylphenol) (PVP), show an obvious mobility incensement compared with that of π-group free polymethylmethacrylate (PMMA). Atomic force microscopy (AFM) images and x-ray diffraction (XRD) characterizations have showed that fast-cooled PMLs could effectively enhance the crystallinity of pentacene, which might be related to the optimized homogeneity of surface energy on the surface of polymeric dielectrics. Our work has demonstrated that FC treatment could be a potential strategy for performance modulation of OFETs.

Efficient and large scale synthesis of graphene from coal and its film electrical properties studies.

PubMed

Wu, Yingpeng; Ma, Yanfeng; Wang, Yan; Huang, Lu; Li, Na; Zhang, Tengfei; Zhang, Yi; Wan, Xiangjian; Huang, Yi; Chen, Yongsheng

2013-02-01

Coal, which is abundant and has an incompact structure, is a good candidate to replace graphite as the raw material for the production of graphene. Here, a new solution phase technique for the preparation of graphene from coal has been developed. The precursor: graphene oxide got from coal was examined by atomic force microscopy, dynamic light scattering and X-ray diffraction, the results showed the GO was a small and single layer sheet. The graphene was examined by X-ray photoelectron spectroscopy, and Raman spectroscopy. Furthermore, graphene films have been prepared using direct solution process and the electrical conductivity and Hall effect have been studied. The results showed the conductivity of the films could reach as high as 2.5 x 10(5) Sm(-1) and exhibited an n-type behavior.

Photocatalytic activity of Cr-doped TiO2 nanoparticles deposited on porous multicrystalline silicon films

PubMed Central

2014-01-01

This work deals with the deposition of Cr-doped TiO2 thin films on porous silicon (PS) prepared from electrochemical anodization of multicrystalline (mc-Si) Si wafers. The effect of Cr doping on the properties of the TiO2-Cr/PS/Si samples has been investigated by means of X-ray diffraction (XRD), atomic force microcopy (AFM), photoluminescence, lifetime, and laser beam-induced current (LBIC) measurements. The photocatalytic activity is carried out on TiO2-Cr/PS/Si samples. It was found that the TiO2-Cr/PS/mc-Si type structure degrades an organic pollutant (amido black) under ultraviolet (UV) light. A noticeable degradation of the pollutant is obtained for a Cr doping of 2 at. %. This result is discussed in light of LBIC and photoluminescence measurements. PMID:25313302

Photocatalytic activity of Cr-doped TiO2 nanoparticles deposited on porous multicrystalline silicon films.

PubMed

Hajjaji, Anouar; Trabelsi, Khaled; Atyaoui, Atef; Gaidi, Mounir; Bousselmi, Latifa; Bessais, Brahim; El Khakani, My Ali

2014-01-01

This work deals with the deposition of Cr-doped TiO2 thin films on porous silicon (PS) prepared from electrochemical anodization of multicrystalline (mc-Si) Si wafers. The effect of Cr doping on the properties of the TiO2-Cr/PS/Si samples has been investigated by means of X-ray diffraction (XRD), atomic force microcopy (AFM), photoluminescence, lifetime, and laser beam-induced current (LBIC) measurements. The photocatalytic activity is carried out on TiO2-Cr/PS/Si samples. It was found that the TiO2-Cr/PS/mc-Si type structure degrades an organic pollutant (amido black) under ultraviolet (UV) light. A noticeable degradation of the pollutant is obtained for a Cr doping of 2 at. %. This result is discussed in light of LBIC and photoluminescence measurements.

Visible light photoactivity of Polypropylene coated Nano-TiO2 for dyes degradation in water

PubMed Central

Giovannetti, R.; Amato, C. A. D’; Zannotti, M.; Rommozzi, E.; Gunnella, R.; Minicucci, M.; Di Cicco, A.

2015-01-01

The use of Polypropylene as support material for nano-TiO2 photocatalyst in the photodegradation of Alizarin Red S in water solutions under the action of visible light was investigated. The optimization of TiO2 pastes preparation using two commercial TiO2, Aeroxide P-25 and Anatase, was performed and a green low-cost dip-coating procedure was developed. Scanning electron microscopy, Atomic Force Microscopy and X-Ray Diffraction analysis were used in order to obtain morphological and structural information of as-prepared TiO2 on support material. Equilibrium and kinetics aspects in the adsorption and successive photodegradation of Alizarin Red S, as reference dye, are described using polypropylene-TiO2 films in the Visible/TiO2/water reactor showing efficient dyes degradation. PMID:26627118

Structural and morphological approach of Co-Cr dental alloys processed by alternative manufacturing technologies

NASA Astrophysics Data System (ADS)

Porojan, Sorin; Bîrdeanu, Mihaela; Savencu, Cristina; Porojan, Liliana

2017-08-01

The integration of digitalized processing technologies in traditional dental restorations manufacturing is an emerging application. The objective of this study was to identify the different structural and morphological characteristics of Co-Cr dental alloys processed by alternative manufacturing techniques in order to understand the influence of microstructure on restorations properties and their clinical behavior. Metallic specimens made of Co-Cr dental alloys were prepared using traditional casting (CST), and computerized milling (MIL), selective laser sintering (SLS) and selective laser melting (SLM). The structural information of the samples was obtained by X-ray diffraction, the morphology and the topography of the samples were investigated by Scanning Electron Microscopy and Atomic Force Microscope. Given that the microstructure was significantly different, further differences in the clinical behavior of prosthetic restorations manufactured using additive techniques are anticipated.

A study of structural and mechanical properties of nano-crystalline tungsten nitride film synthesis by plasma focus

NASA Astrophysics Data System (ADS)

Hussnain, Ali; Singh Rawat, Rajdeep; Ahmad, Riaz; Hussain, Tousif; Umar, Z. A.; Ikhlaq, Uzma; Chen, Zhong; Shen, Lu

2015-02-01

Nano-crystalline tungsten nitride thin films are synthesized on AISI-304 steel at room temperature using Mather-type plasma focus system. The surface properties of the exposed substrate against different deposition shots are examined for crystal structure, surface morphology and mechanical properties using X-ray diffraction (XRD), atomic force microscope, field emission scanning electron microscope and nano-indenter. The XRD results show the growth of WN and WN2 phases and the development of strain/stress in the deposited films by varying the number of deposition shots. Morphology of deposited films shows the significant change in the surface structure with different ion energy doses (number of deposition shots). Due to the effect of different ion energy doses, the strain/stress developed in the deposited film leads to an improvement of hardness of deposited films.

Size-dependent antimicrobial properties of the cobalt ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Žalnėravičius, Rokas; Paškevičius, Algimantas; Kurtinaitiene, Marija; Jagminas, Arūnas

2016-10-01

The growing resistance of bacteria to conventional antibiotics elicited considerable interest to non-typical drugs. In this study, antimicrobial investigations were performed on low-size dispersion cobalt ferrite nanoparticles (Nps) fabricated by co-precipitation approach in several average sizes, in particular, 15.0, 5.0, and 1.65 nm. A variety of experimental tests demonstrated that the size of these Nps is determinant for antimicrobial efficiency against S. cerevisiae and several Candida species, in particular, C. parapsilosis, C. krusei, and C. albicans. The small and ultra-small fractions of CoFe2O4 Nps possess especially strong antimicrobial activity against all tested microorganisms. The possible reasons are discussed. Nps were characterized by means of transmission and high-resolution transmission electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy and atomic force microscopy, chemical analysis and magnetic measurements.

Neutron diffraction studies of some rare earth-transition metal deuterides

NASA Astrophysics Data System (ADS)

James, W. J.

1984-04-01

Neutron diffraction studies of the ternary alloy system Y6(Fel-xMnx)23 reveal that the unusual magnetic behavior upon substitution of Mn or Fe into the end members, is a consequence of atomic ordering wherein there is strong site preference of Mn for the f sub 2 sites and of Fe for the f sub 1 sites. In the Mn-rich compositions, Fe is found to have no spontaneous moments. Therefore, the long range magnetic ordering arises solely from Mn-Mn interactions. Upon substitution of Mn into the Fe-rich ternaries, the Fe moments are considerably reduced. Neutron diffraction studies of Y6Mn23D23 show that a transition occurs below 180K from a fcc structure to a primitive tetragonal structure, space group P4/mmm with the onset of antiferromagnetic ordering. The Mn moments are directed along the c-axis. The transition probably results from atomic ordering of the D atoms at low temperature which induces c axis magnetic ordering. The question of the appropriate space group of LaNi4.5Al0.5D4.5, P6/mmm or P3/m has been resolved by a careful refinement and analysis of neutron diffraction data. The preferred space group is P6/mmm. Neutron powder diffraction and thermal magnetization measurements on small single crystals of ErNi3, ErCo3, and ErFe3 (space group R3m) show that the magnetocrystalline properties are a consequence of competing local site anisotropies between the two non-equivalent crystallographic sites of Er and two of the three non-equivalent sites of the 3d-transition metal.

MEAM interatomic force calculation subroutine for LAMMPS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stukowski, A.

2010-10-25

Interatomic force and energy calculation subroutine tobe used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluates the total energy and atomic forces (energy gradient) according to cubic spine-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM).

Isolating and moving single atoms using silicon nanocrystals

DOEpatents

Carroll, Malcolm S.

2010-09-07

A method is disclosed for isolating single atoms of an atomic species of interest by locating the atoms within silicon nanocrystals. This can be done by implanting, on the average, a single atom of the atomic species of interest into each nanocrystal, and then measuring an electrical charge distribution on the nanocrystals with scanning capacitance microscopy (SCM) or electrostatic force microscopy (EFM) to identify and select those nanocrystals having exactly one atom of the atomic species of interest therein. The nanocrystals with the single atom of the atomic species of interest therein can be sorted and moved using an atomic force microscope (AFM) tip. The method is useful for forming nanoscale electronic and optical devices including quantum computers and single-photon light sources.

Final Technical Report for Award DESC0011912, "Trimodal Tapping Mode Atomic Force Microscopy: Simultaneous 4D Mapping of Conservative and Dissipative Probe-Sample Interactions of Energy-Relevant Materials”

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solares, Santiago D.

The final project report covering the period 7/1/14-6/30/17 provides an overview of the technical accomplishments in the areas of (i) fundamental viscoelasticity, (ii) multifrequency atomic force microscopy, and (iii) characterization of energy-relevant materials with atomic force microscopy. A list of publications supported by the project is also provided.

Microwave ac Zeeman force for ultracold atoms

NASA Astrophysics Data System (ADS)

Fancher, C. T.; Pyle, A. J.; Rotunno, A. P.; Aubin, S.

2018-04-01

We measure the ac Zeeman force on an ultracold gas of 87Rb due to a microwave magnetic field targeted to the 6.8 GHz hyperfine splitting of these atoms. An atom chip produces a microwave near field with a strong amplitude gradient, and we observe a force over three times the strength of gravity. Our measurements are consistent with a simple two-level theory for the ac Zeeman effect and demonstrate its resonant, bipolar, and spin-dependent nature. We observe that the dressed-atom eigenstates gradually mix over time and have mapped out this behavior as a function of magnetic field and detuning. We demonstrate the practical spin selectivity of the force by pushing or pulling a specific spin state while leaving other spin states unmoved.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Dynamical Casimir-Polder force on a partially dressed atom near a conducting wall

DOE Office of Scientific and Technical Information (OSTI.GOV)

Messina, Riccardo; Vasile, Ruggero; Passante, Roberto

2010-12-15

We study the time evolution of the Casimir-Polder force acting on a neutral atom in front of a perfectly conducting plate, when the system starts its unitary evolution from a partially dressed state. We solve the Heisenberg equations for both atomic and field quantum operators, exploiting a series expansion with respect to the electric charge and an iterative technique. After discussing the behavior of the time-dependent force on an initially partially dressed atom, we analyze a possible experimental scheme to prepare the partially dressed state and the observability of this new dynamical effect.

Motion of Cesium Atoms in the One-Dimensional Magneto-Optical Trap

NASA Technical Reports Server (NTRS)

Li, Yimin; Chen, Xuzong; Wang, Qingji; Wang, Yiqiu

1996-01-01

The force to which Cs atoms are subjected in the one-dimensional magneto-optical trap (lD-MOT) is calculated, and properties of this force are discussed. Several methods to increase the number of Cs atoms in the lD-MOT are presented on the basis of the analysis of the capture and escape of Cs atoms in the ID-MOT.

A universal strategy for the creation of machine learning-based atomistic force fields

NASA Astrophysics Data System (ADS)

Huan, Tran Doan; Batra, Rohit; Chapman, James; Krishnan, Sridevi; Chen, Lihua; Ramprasad, Rampi

2017-09-01

Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems. In this contribution, we outline a universal strategy to create ML-based atomistic force fields, which can be used to perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing a big reference dataset of atomic environments and forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing a generalizable class of structural fingerprints for representing atomic environments, (3) optimally selecting diverse and non-redundant training datasets from the reference data, and (4) proposing various learning approaches to predict atomic forces directly (and rapidly) from atomic configurations. From the atomistic forces, accurate potential energies can then be obtained by appropriate integration along a reaction coordinate or along a molecular dynamics trajectory. Based on this strategy, we have created model ML force fields for six elemental bulk solids, including Al, Cu, Ti, W, Si, and C, and show that all of them can reach chemical accuracy. The proposed procedure is general and universal, in that it can potentially be used to generate ML force fields for any material using the same unified workflow with little human intervention. Moreover, the force fields can be systematically improved by adding new training data progressively to represent atomic environments not encountered previously.

Facing the phase problem in Coherent Diffractive Imaging via Memetic Algorithms.

PubMed

Colombo, Alessandro; Galli, Davide Emilio; De Caro, Liberato; Scattarella, Francesco; Carlino, Elvio

2017-02-09

Coherent Diffractive Imaging is a lensless technique that allows imaging of matter at a spatial resolution not limited by lens aberrations. This technique exploits the measured diffraction pattern of a coherent beam scattered by periodic and non-periodic objects to retrieve spatial information. The diffracted intensity, for weak-scattering objects, is proportional to the modulus of the Fourier Transform of the object scattering function. Any phase information, needed to retrieve its scattering function, has to be retrieved by means of suitable algorithms. Here we present a new approach, based on a memetic algorithm, i.e. a hybrid genetic algorithm, to face the phase problem, which exploits the synergy of deterministic and stochastic optimization methods. The new approach has been tested on simulated data and applied to the phasing of transmission electron microscopy coherent electron diffraction data of a SrTiO 3 sample. We have been able to quantitatively retrieve the projected atomic potential, and also image the oxygen columns, which are not directly visible in the relevant high-resolution transmission electron microscopy images. Our approach proves to be a new powerful tool for the study of matter at atomic resolution and opens new perspectives in those applications in which effective phase retrieval is necessary.

An improved biofunction of titanium for keratoprosthesis by hydroxyapatite-coating.

PubMed

Dong, Ying; Yang, Jingxin; Wang, Liqiang; Ma, Xiao; Huang, Yifei; Qiu, Zhiye; Cui, Fuzhai

2014-03-01

Titanium framework keratoprosthesis has been commonly used in the severe corneal blindness, but the tissue melting occurred frequently around titanium. Since hydroxyapatite has been approved to possess a good tissue integration characteristic, nanostructured hydroxyapatite was coated on the surface of titanium through the aerosol deposition method. In this study, nanostructured hydroxyapatite coating was characterized by X-ray diffraction, scanning electron microscopy, atomic force microscopy, and auger electronic spectrometer. Biological evaluations were performed with rabbit cornea fibroblast in vitro and an animal model in vivo. The outcomes showed the coating had a grain-like surface topography and a good atomic mixed area with substrate. The rabbit cornea fibroblasts appeared a good adhesion on the surface of nanostructured hydroxyapatite in vitro. In the animal model, nanostructured hydroxyapatite-titanium implants were stably retained in the rabbit cornea, and by contrast, the corneal stroma became thinner anterior to the implants in the control. Therefore, our findings proved that nanostructured hydroxyapatite-titanium could not only provide an improved bond for substrate but also enhance the tissue integration with implants in host. As a promising material, nanostructured hydroxyapatite-titanium-based keratoprosthesis prepared by the aerosol deposition method could be utilized for the corneal blindness treatment.

Low Temperature Rhombohedral Single Crystal SiGe Epitaxy on c-plane Sapphire

NASA Technical Reports Server (NTRS)

Duzik, Adam J.; Choi, Sang H.

2016-01-01

Current best practice in epitaxial growth of rhombohedral SiGe onto (0001) sapphire (Al2O3) substrate surfaces requires extreme conditions to grow a single crystal SiGe film. Previous models described the sapphire surface reconstruction as the overriding factor in rhombohedral epitaxy, requiring a high temperature Al-terminated surface for high quality films. Temperatures in the 850-1100 C range were thought to be necessary to get SiGe to form coherent atomic matching between the (111) SiGe plane and the (0001) sapphire surface. Such fabrication conditions are difficult and uneconomical, hindering widespread application. This work proposes an alternative model that considers the bulk sapphire structure and determines how the SiGe film nucleates and grows. Accounting for thermal expansion effects, calculations using this new model show that both pure Ge and SiGe can form single crystal films in the 450-550 C temperature range. Experimental results confirm these predictions, where x-ray diffraction and atomic force microscopy show the films fabricated at low temperature rival the high temperature films in crystallographic and surface quality. Finally, an explanation is provided for why films of comparable high quality can be produced in either temperature range.

X-ray magnetic spectroscopy of MBE-grown Mn-doped Bi{sub 2}Se{sub 3} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins-McIntyre, L. J.; Watson, M. D.; Zhang, S. L.

2014-12-15

We report the growth of Mn-doped Bi{sub 2}Se{sub 3} thin films by molecular beam epitaxy (MBE), investigated by x-ray diffraction (XRD), atomic force microscopy (AFM), SQUID magnetometry and x-ray magnetic circular dichroism (XMCD). Epitaxial films were deposited on c-plane sapphire substrates by co-evaporation. The films exhibit a spiral growth mechanism typical of this material class, as revealed by AFM. The XRD measurements demonstrate a good crystalline structure which is retained upon doping up to ∼7.5 atomic-% Mn, determined by Rutherford backscattering spectrometry (RBS), and show no evidence of the formation of parasitic phases. However an increasing interstitial incorporation of Mnmore » is observed with increasing doping concentration. A magnetic moment of 5.1 μ{sub B}/Mn is obtained from bulk-sensitive SQUID measurements, and a much lower moment of 1.6 μ{sub B}/Mn from surface-sensitive XMCD. At ∼2.5 K, XMCD at the Mn L{sub 2,3} edge, reveals short-range magnetic order in the films and indicates ferromagnetic order below 1.5 K.« less

Progress of reduction of graphene oxide by ascorbic acid

NASA Astrophysics Data System (ADS)

De Silva, K. Kanishka H.; Huang, Hsin-Hui; Yoshimura, Masamichi

2018-07-01

Graphene oxide (GO) and reduced graphene oxide (RGO) are in greater demand in many research fields. As a result, the synthesis of these materials on a large scale in a costeffective manner is more concerned for numerous applications. In the present work, GO was synthesized by oxidizing natural graphite and reduced by ascorbic acid (AA), which is a green reductant. The reduced products obtained at different time periods were in detail characterized by UV-Visible spectroscopy, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), attenuated total reflectance Fourier transform infrared (ATR-FT-IR) spectroscopy, Raman spectroscopy, thermogravimetric analysis (TGA), atomic force microscopy (AFM) and scanning electron microscopy (SEM). Results showed that the oxidation of graphite has given highly oxidized GO with a 9.30 Å interlayer space and about 33% of oxygen atomic percentage. Until 50 min of the reduction, both GO and RGO coexist. The reduction rate is fast within the first 30 min. In addition, the suitability of natural graphite over synthetic graphite for the synthesis of GO is shown. The findings of this work pave the way to select GO and RGO for applications of interest in a cheap, green and efficient manner.

Atomic-Scale Structure of the Hematite α-Fe2O3(11̅02) “R-Cut” Surface

PubMed Central

2017-01-01

The α-Fe2O3(11̅02) surface (also known as the hematite r-cut or (012) surface) was studied using low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning tunneling microscopy (STM), noncontact atomic force microscopy (nc-AFM), and ab initio density functional theory (DFT)+U calculations. Two surface structures are stable under ultrahigh vacuum (UHV) conditions; a stoichiometric (1 × 1) surface can be prepared by annealing at 450 °C in ≈10–6 mbar O2, and a reduced (2 × 1) reconstruction is formed by UHV annealing at 540 °C. The (1 × 1) surface is close to an ideal bulk termination, and the undercoordinated surface Fe atoms reduce the surface bandgap by ≈0.2 eV with respect to the bulk. The work function is measured to be 5.7 ± 0.2 eV, and the VBM is located 1.5 ± 0.1 eV below EF. The images obtained from the (2 × 1) reconstruction cannot be reconciled with previously proposed models, and a new “alternating trench” structure is proposed based on an ordered removal of lattice oxygen atoms. DFT+U calculations show that this surface is favored in reducing conditions and that 4-fold-coordinated Fe2+ cations at the surface introduce gap states approximately 1 eV below EF. The work function on the (2 × 1) termination is 5.4 ± 0.2 eV. PMID:29492182

The Chemical Structure and Acid Deterioration of Paper.

ERIC Educational Resources Information Center

Hollinger, William K., Jr.

1984-01-01

Describes the chemical structure of paper, including subatomic particles, atoms and molecules, and the forces that bond atoms into molecules, molecules into chains, chains into sheets, and sheets into layers. Acid is defined, and the deleterious role of acid in breaking the forces that bond atoms into molecules is detailed. (EJS)

Noble-transition metal nanoparticle breathing in a reactive gas atmosphere.

PubMed

Petkov, Valeri; Shan, Shiyao; Chupas, Peter; Yin, Jun; Yang, Lefu; Luo, Jin; Zhong, Chuan-Jian

2013-08-21

In situ high-energy X-ray diffraction coupled to atomic pair distribution function analysis is used to obtain fundamental insight into the effect of the reactive gas environment on the atomic-scale structure of metallic particles less than 10 nm in size. To substantiate our recent discovery we investigate a wide range of noble-transition metal nanoparticles and confirm that they expand and contract radially when treated in oxidizing (O2) and reducing (H2) atmospheres, respectively. The results are confirmed by supplementary XAFS experiments. Using computer simulations guided by the experimental diffraction data we quantify the effect in terms of both relative lattice strain and absolute atomic displacements. In particular, we show that the effect leads to a small percent of extra surface strain corresponding to several tenths of Ångström displacements of the atoms at the outmost layer of the particles. The effect then gradually decays to zero within 4 atomic layers inside the particles. We also show that, reminiscent of a breathing type structural transformation, the effect is reproducible and reversible. We argue that because of its significance and widespread occurrence the effect should be taken into account in nanoparticle research.

Dynamic-force spectroscopy measurement with precise force control using atomic-force microscopy probe

NASA Astrophysics Data System (ADS)

Takeuchi, Osamu; Miyakoshi, Takaaki; Taninaka, Atsushi; Tanaka, Katsunori; Cho, Daichi; Fujita, Machiko; Yasuda, Satoshi; Jarvis, Suzanne P.; Shigekawa, Hidemi

2006-10-01

The accuracy of dynamic-force spectroscopy (DFS), a promising technique of analyzing the energy landscape of noncovalent molecular bonds, was reconsidered in order to justify the use of an atomic-force microscopy (AFM) cantilever as a DFS force probe. The advantages and disadvantages caused, for example, by the force-probe hardness were clarified, revealing the pivotal role of the molecular linkage between the force probe and the molecular bonds. It was shown that the feedback control of the loading rate of tensile force enables us a precise DFS measurement using an AFM cantilever as the force probe.

High Power Optical Coatings by Atomic Layer Deposition and Signatures of Laser-Induced Damage

DTIC Science & Technology

2012-08-28

diffraction angle 0 into crystal lattice spacing d by the Bragg condition, mX = 2d sin 0. Here X is the x - ray wavelength... angle x - ray diffraction (GAXRD) measurements, which were made at a fixed shallow incidence angle of 0.5°. Detector scans were done to measure the...was finished with 200 hafnia cycles m the fmal half period rather than 400. Crystallinity was measured by x - ray diffraction (XRD) with

Collection of X-ray diffraction data from macromolecular crystals

PubMed Central

Dauter, Zbigniew

2017-01-01

Diffraction data acquisition is the final experimental stage of the crystal structure analysis. All subsequent steps involve mainly computer calculations. Optimally measured and accurate data make the structure solution and refinement easier and lead to more faithful interpretation of the final models. Here, the important factors in data collection from macromolecular crystals are discussed and strategies appropriate for various applications, such as molecular replacement, anomalous phasing, atomic-resolution refinement etc., are presented. Criteria useful for judging the diffraction data quality are also discussed. PMID:28573573