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Sample records for atomic scale characterization

  1. Atomic Scale Characterization of Compound Semiconductors Using Atom Probe Tomography

    SciTech Connect

    Gorman, B. P.; Norman, A. G.; Lawrence, D.; Prosa, T.; Guthrey, H.; Al-Jassim, M.

    2011-01-01

    Internal interfaces are critical in determining the performance of III-V multijunction solar cells. Studying these interfaces with atomic resolution using a combination of transmission electron microscopy (TEM), atom probe tomography (APT), and density functional calculations enables a more fundamental understanding of carrier dynamics in photovoltaic (PV) device structures. To achieve full atomic scale spatial and chemical resolution, data acquisition parameters in laser pulsed APT must be carefully studied to eliminate surface diffusion. Atom probe data with minimized group V ion clustering and expected stoichiometry can be achieved by adjusting laser pulse power, pulse repetition rate, and specimen preparation parameters such that heat flow away from the evaporating surface is maximized. Applying these improved analysis conditions to III-V based PV gives an atomic scale understanding of compositional and dopant profiles across interfaces and tunnel junctions and the initial stages of alloy clustering and dopant accumulation. Details on APT experimental methods and future in-situ instrumentation developments are illustrated.

  2. Atomic Scale Characterization of Complex Oxide Interfaces

    SciTech Connect

    Varela del Arco, Maria; Pennycook, Timothy J; Tian, Wei; Mandrus, David; Pennycook, Stephen J; Pena, V.; Sefrioui, Z.; Santamaria, J.

    2006-01-01

    Complex oxides exhibit the most disparate behaviors, from ferroelectricity to high Tc superconductivity, colossal magnetoresistance to insulating properties. For these reasons, oxide thin films are of interest for electronics and the emerging field of spintronics. But epitaxial complex oxide ultrathin films and heterostructures can be significantly affected or even dominated by the presence of interfaces and may exhibit intriguing new physical properties quite different from the bulk. A study of the relations between structure and chemistry at the atomic scale is needed to understand the macroscopic properties of such "interface-controlled" materials. For this purpose, the combination of aberration corrected Z-contrast scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) represents a very powerful tool. The availability of sub- ngstr m probes allows a level of unprecedented detail when analyzing not only the interface structure with sensitivity to single atoms, but also the interface chemistry. In this work state of the art STEM-EELS will be applied to the study of different oxide interfaces in heterostructures with titanates, manganites and cuprates based on the perovskite structure.

  3. Atomic scale characterization of materials using scanning transmission electron microscopy

    NASA Astrophysics Data System (ADS)

    Aguiar, Jeffery Andrew

    Coupling the development of emerging experimental techniques in STEM and EELS with a fundamental understanding of atomic electronic structure afforded by DFT represents the unique approach and intention of this thesis. Scanning transmission electron microscopes equipped with high-angle annular dark field (HAADF) detectors and Gatan image filters (GIF) provide images and spectra, where the image brightness is interpreted as a function of atomic mass and thickness, and elemental specific spectra provide a means for the exploration of electronic and chemical structure of materials at the angstrom size scale. Over the past 20 years, the application of EELS in STEM has enabled more accurate elemental identification and exploration of electronic and chemical structure on angstrom-length scales, and arguably has provided an unprecedented wealth of materials characterization compared to other available techniques. Many materials issues related to specific novel properties that cannot be analyzed using the traditional techniques of the past, however, still remain unanswered. These concepts require a married approach of experiment and theory to fully explain. The intent of this dissertation is the development of improved analysis techniques that derive quantitative atomic scale information in connection with unraveling the origins of materials properties linked to the electronic structure and chemistry of materials.

  4. Atomic-Scale Characterization of II-VI Compound Semiconductors

    NASA Astrophysics Data System (ADS)

    Smith, David J.

    2013-11-01

    Alloys of II-VI compound semiconductors with suitable band gap selection potentially provide broad coverage of wavelengths for photodetector applications. Achievement of high-quality epitaxial growth is, however, essential for successful development of integrated photonic and optoelectronic devices. Atomic-scale characterization of structural defects in II-VI heterostructures using electron microscopy plays an invaluable role in accomplishing this goal. This paper reviews some recent high-resolution studies of II-VI compound semiconductors with zincblende crystal structure, as grown epitaxially on commonly used substrates. Exploratory studies using aberration-corrected electron microscopes are also briefly considered.

  5. Atomic Scale Characterization of Compound Semiconductors using Atom Probe Tomography: Preprint

    SciTech Connect

    Gorman, B. P.; Guthrey, H.; Norman, A. G.; Al-Jassim, M.; Lawrence, D.; Prosa, T.

    2011-07-01

    Internal interfaces are critical in determining the performance of III-V multijunction solar cells. Studying these interfaces with atomic resolution using a combination of transmission electron microscopy (TEM), atom probe tomography (APT), and density functional calculations enables a more fundamental understanding of carrier dynamics in photovoltaic (PV) device structures. To achieve full atomic scale spatial and chemical resolution, data acquisition parameters in laser pulsed APT must be carefully studied to eliminate surface diffusion. Atom probe data with minimized group V ion clustering and expected stoichiometry can be achieved by adjusting laser pulse power, pulse repetition rate, and specimen preparation parameters such that heat flow away from the evaporating surface is maximized. Applying these improved analysis conditions to III-V based PV gives an atomic scale understanding of compositional and dopant profiles across interfaces and tunnel junctions and the initial stages of alloy clustering and dopant accumulation. Details on APT experimental methods and future in-situ instrumentation developments are illustrated.

  6. Atomic-scaled characterization of graphene PN junctions

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaodong; Wang, Dennis; Dadgar, Ali; Agnihotri, Pratik; Lee, Ji Ung; Reuter, Mark C.; Ross, Frances M.; Pasupathy, Abhay N.

    Graphene p-n junctions are essential devices for studying relativistic Klein tunneling and the Veselago lensing effect in graphene. We have successfully fabricated graphene p-n junctions using both lithographically pre-patterned substrates and the stacking of vertical heterostructures. We then use our 4-probe STM system to characterize the junctions. The ability to carry out scanning electron microscopy (SEM) in our STM instrument is essential for us to locate and measure the junction interface. We obtain both the topography and dI/dV spectra at the junction area, from which we track the shift of the graphene chemical potential with position across the junction interface. This allows us to directly measure the spatial width and roughness of the junction and its potential barrier height. We will compare the junction properties of devices fabricated by the aforementioned two methods and discuss their effects on the performance as a Veselago lens.

  7. ATOMIC SCALE CHARACTERIZATION OF OXYGEN VACANCY DYNAMICS BY IN SITU REDUCTION AND ANALYTICAL ATOMIC RESOLUTION STEM.

    SciTech Connect

    KLIE,R.F.; BROWNING,N.D.; ZHU,Y.

    2002-08-04

    In this study, we present nano-scale investigations of point defect dynamics in perovskite oxides by correlated atomic resolution high angle annular dark field imaging (HAADF) and electron energy loss spectroscopy (EELS). The point defect dynamics and interactions during in-situ reduction in the microscope column are analyzed. In particular, oxygen vacancy creation, diffusion and clustering are studied, as oxygen vacancies comprise the majority of the point defects present in these perovskite oxide systems [1]. The results have been acquired using the JEOL2010F, a STEM/TEM, equipped with a 200 keV field emission gun, a high angle annular dark field detector and a post column Gatan imaging filter (GIF). The combination of the Z-contrast and EELS techniques [2] allows us to obtain direct images (spatial resolution of 2 {angstrom}) of the atomic structure and to correlate this information with the atomically resolved EELS information (3s acquisition time, 1.2 eV energy resolution). In-situ heating of the material is performed in a Gatan double tilt holder with a temperature range of 300 K-773 K at an oxygen partial pressure of P{sub O{sub 2}} = 5 * 10{sup -8} Pa.

  8. Atomic-scale characterization of germanium isotopic multilayers by atom probe tomography

    SciTech Connect

    Shimizu, Y.; Takamizawa, H.; Toyama, T.; Inoue, K.; Nagai, Y.; Kawamura, Y.; Uematsu, M.; Itoh, K. M.; Haller, E. E.

    2013-01-14

    We report comparison of the interfacial sharpness characterization of germanium (Ge) isotopic multilayers between laser-assisted atom probe tomography (APT) and secondary ion mass spectrometry (SIMS). An alternating stack of 8-nm-thick naturally available Ge layers and 8-nm-thick isotopically enriched {sup 70}Ge layers was prepared on a Ge(100) substrate by molecular beam epitaxy. The APT mass spectra consist of clearly resolved peaks of five stable Ge isotopes ({sup 70}Ge, {sup 72}Ge, {sup 73}Ge, {sup 74}Ge, and {sup 76}Ge). The degree of intermixing at the interfaces between adjacent layers was determined by APT to be around 0.8 {+-} 0.1 nm which was much sharper than that obtained by SIMS.

  9. Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

    SciTech Connect

    Saito, M.; Suzuki, S. . E-mail: ssuzuki@tagen.tohoku.ac.jp; Kimura, M.; Suzuki, T.; Kihira, H.; Waseda, Y.

    2005-11-15

    Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, {alpha}-FeOOH and {gamma}-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The two rust components were found to be the network structure formed by FeO{sub 6} octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces.

  10. Characterization of aging in organic materials on atomic-, meso- and macro-length scales by {sup 13}C NMR spectroscopy

    SciTech Connect

    Assink, R.A.; Jamison, G.M.; Alam, T.M.; Gillen, K.T.

    1997-10-01

    A fundamental understanding of aging in an organic material requires that one understand how aging affects the chemical structure of a material, and how these chemical changes are related to the material`s macroscopic properties. This level of understanding is usually achieved by examining the material on a variety of length scales ranging from atomic to meso-scale to macroscopic. The authors are developing and applying several {sup 13}C nuclear magnetic resonance (NMR) spectroscopy experiments to characterize the aging process of organic materials over a broad range of length scales. Examples of studies which range from atomic to macroscopic will be presented.

  11. Atomic Scale Plasmonic Switch.

    PubMed

    Emboras, Alexandros; Niegemann, Jens; Ma, Ping; Haffner, Christian; Pedersen, Andreas; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2016-01-13

    The atom sets an ultimate scaling limit to Moore's law in the electronics industry. While electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling, similar to electronics, is only limited by the atom. More precisely, we introduce an electrically controlled plasmonic switch operating at the atomic scale. The switch allows for fast and reproducible switching by means of the relocation of an individual or, at most, a few atoms in a plasmonic cavity. Depending on the location of the atom either of two distinct plasmonic cavity resonance states are supported. Experimental results show reversible digital optical switching with an extinction ratio of 9.2 dB and operation at room temperature up to MHz with femtojoule (fJ) power consumption for a single switch operation. This demonstration of an integrated quantum device allowing to control photons at the atomic level opens intriguing perspectives for a fully integrated and highly scalable chip platform, a platform where optics, electronics, and memory may be controlled at the single-atom level. PMID:26670551

  12. Characterization of Graphene and Transition Metal Dichalcogenide at the Atomic Scale

    NASA Astrophysics Data System (ADS)

    Liu, Zheng; Lin, Yung-Chang; Warner, Jamie H.; Teng, Po-Yuan; Yeh, Chao-Hui; Chiu, Po-Wen; Iijima, Sumio; Suenga, Kazu

    2015-12-01

    Edge structures and atomic defects are of fundamental importance since they can significantly affect the physical and chemical properties of low-dimensional materials, such as nanoribbons, and therefore merit thorough investigations at the atomic level. Recent developments of direct imaging and analytical techniques using an aberration-corrected scanning transmission electron microscope (STEM) have provided direct access to information on the local atomic structure and the chemical composition at the atomic scale. In this review, we report on the discrimination of single atoms including dopant atoms on a monolayered transition-metal dichalcogenide (TMD) nanoribbon and a single nitrogen adatom on graphene by time-resolved annular dark-field (ADF) imaging and spatially resolved electron energy loss spectroscopy (EELS). We also show that in situ scanning transmission electron microscopy can be used to monitor the structural transformation between semiconducting (2H) and metallic (1T) phases in monolayer MoS2, and can enable direct observation of in-plane graphene growth at a step edge of a bi-layer graphene and domain boundary formation during growth with atomic-resolution.

  13. INL Laboratory Scale Atomizer

    SciTech Connect

    C.R. Clark; G.C. Knighton; R.S. Fielding; N.P. Hallinan

    2010-01-01

    A laboratory scale atomizer has been built at the Idaho National Laboratory. This has proven useful for laboratory scale tests and has been used to fabricate fuel used in the RERTR miniplate experiments. This instrument evolved over time with various improvements being made ‘on the fly’ in a trial and error process.

  14. Atomic Scale Chemical and Structural Characterization of Ceramic Oxide Heterostructure Interfaces

    SciTech Connect

    Singh, R. K.

    2003-04-16

    The research plan was divided into three tasks: (a) growth of oxide heterostructures for interface engineering using standard thin film deposition techniques, (b) atomic level characterization of oxide heterostructure using such techniques as STEM-2 combined with AFM/STM and conventional high-resolution microscopy (HRTEM), and (c) property measurements of aspects important to oxide heterostructures using standard characterization methods, including dielectric properties and dynamic cathodoluminescence measurements. Each of these topics were further classified on the basis of type of oxide heterostructure. Type I oxide heterostructures consisted of active dielectric layers, including the materials Ba{sub x}Sr{sub 1-x}TiO{sub 3} (BST), Y{sub 2}O{sub 3} and ZrO{sub 2}. Type II heterostructures consisted of ferroelectric active layers such as lanthanum manganate and Type III heterostructures consist of phosphor oxide active layers such as Eu-doped Y{sub 2}O{sub 3}.

  15. Atom probe characterization of nano-scaled features in irradiated ODS Eurofer steel

    NASA Astrophysics Data System (ADS)

    Rogozhkin, S. V.; Aleev, A. A.; Zaluzhnyi, A. G.; Nikitin, A. A.; Iskandarov, N. A.; Vladimirov, P.; Lindau, R.; Möslang, A.

    2011-02-01

    Our previous investigations of unirradiated ODS Eurofer by tomographic atom probe (TAP) revealed numerous nano-scaled features (nanoclusters) enriched in vanadium, yttrium and oxygen. In this work the effect of neutron irradiation on nanostructure behaviour of ODS Eurofer (9%-CrWVTa) was investigated. The irradiation was performed in the research reactor BOR-60 (Dimitrovgrad, Russia) where materials were irradiated at 330 °С to 32 dpa. TAP studies were performed on the needles prepared from parts of broken Charpy specimens. For all specimens except one, which was tested at 500 °C, the Charpy tests were performed at temperatures not exceeding the irradiation temperature. A high number density 2-4 × 10 24 m -3 of ultra fine 1-3 nm diameter nanoclusters enriched in yttrium, oxygen, manganese and chromium was observed in the irradiated state. The composition of detected clusters differs from that for unirradiated ODS Eurofer. It was observed in this work that after neutron irradiation vanadium atoms had left the clusters, moving from the core into solid solution. The concentrations of yttrium and oxygen in the matrix, as it was detected, increase several times under irradiation. In the samples tested at 500 °C both the number density of clusters and the yttrium concentration in the matrix decrease by a factor of two.

  16. Atomic-Scale Characterization and Manipulation of Freestanding Graphene Using Adapted Capabilities of a Scanning Tunneling Microscope

    NASA Astrophysics Data System (ADS)

    Barber, Steven

    Graphene was the first two-dimensional material ever discovered, and it exhibits many unusual phenomena important to both pure and applied physics. To ensure the purest electronic structure, or to study graphene's elastic properties, it is often suspended over holes or trenches in a substrate. The aim of the research presented in this dissertation was to develop methods for characterizing and manipulating freestanding graphene on the atomic scale using a scanning tunneling microscope (STM). Conventional microscopy and spectroscopy techniques must be carefully reconsidered to account for movement of the extremely flexible sample. First, the acquisition of atomic-scale images of freestanding graphene using the STM and the ability to pull the graphene perpendicular to its plane by applying an electrostatic force with the STM tip are demonstrated. The atomic-scale images contained surprisingly large corrugations due to the electrostatic attractive force varying in registry with the local density of states. Meanwhile, a large range of control over the graphene height at a point was obtained by varying the tip bias voltage, and the application to strain engineering of graphene's so-called pseudomagnetic field is examined. Next, the effect of the tunneling current was investigated. With increasing current, the graphene sample moves away from the tip rather than toward it. It was determined that this must be due to local heating by the electric current, causing the graphene to contract because it has a negative coefficient of thermal expansion. Finally, by imaging a very small area, the STM can monitor the height of one location over long time intervals. Results sometimes exhibit periodic behavior, with a frequency and amplitude that depend on the tunneling current. These fluctuations are interpreted as low-frequency flexural phonon modes within elasticity theory. All of these findings set the foundation for employing a STM in the study of freestanding graphene.

  17. Atomic-scale characterization of graphene grown on copper (100) single crystals.

    PubMed

    Rasool, Haider I; Song, Emil B; Mecklenburg, Matthew; Regan, B C; Wang, Kang L; Weiller, Bruce H; Gimzewski, James K

    2011-08-17

    Growth of graphene on copper (100) single crystals by chemical vapor deposition has been accomplished. The atomic structure of the graphene overlayer was studied using scanning tunneling microscopy. A detailed analysis of moiré superstructures present in the graphene topography reveals that growth occurs in a variety of orientations over the square atomic lattice of the copper surface. Transmission electron microscopy was used to elucidate the crystallinity of the grown graphene. Pristine, defect-free graphene was observed over copper steps, corners, and screw dislocations. Distinct protrusions, known as "flower" structures, were observed on flat terraces, which are attributed to carbon structures that depart from the characteristic honeycomb lattice. Continuous graphene growth also occurs over copper adatoms and atomic vacancies present at the single-crystal surface. The copper atom mobility within vacancy islands covered with suspended graphene sheets reveals a weak graphene-substrate interaction. The observed continuity and room-temperature vacancy motion indicates that copper mobility likely plays a significant role in the mechanism of sheet extension on copper substrates. Lastly, these results suggest that the quality of graphene grown on copper substrates is ultimately limited by nucleation at the surface of the metal catalyst. PMID:21732685

  18. Atomic scale characterization of the origin of mobility loss at the silicon carbide/silicon dioxide interface

    NASA Astrophysics Data System (ADS)

    Biggerstaff, Trinity Leigh

    Silicon carbide (SiC) is a wide band gap semiconductor with material properties which make it ideally suited for high temperature, high frequency, and high power metal oxide semiconductor field effect transistor (MOSFET) applications. The wide scale commercial development of these devices has been hindered due to disappointing electron mobility when compared to properties of the bulk material. This mobility loss has been associated with the interface between SiC and the native oxide formed (SiO2). Many improvements in mobility have been realized, but it is currently still significantly less than that of the bulk material. The work in this dissertation is aimed at understanding the origin of this mobility loss from an atomic perspective. Analytical electron microscopy techniques including scanning transmission electron microscopy (STEM), Z-contrast imaging, electron energy loss spectroscopy (EELS), and convergent beam electron diffraction (CBED) are used in this study to characterize the 4HSiC/SiO2 interface. The effect of aluminum implantation, nitric oxide annealing, oxidation rate, and activation annealing temperature on the interface was examined. We found a carbon rich transition layer present on the SiC side of the interface which varies in thickness depending on processing conditions. The thickness of this transition region is linearly related to the electron mobility. We were also able to determine that this transition region occurs as a result of the oxidation process. During oxidation, carbon interstitials are emitted on both sides of the interface, causing a carbon pileup on the SiC side of the interface, which we detect as a transition region. The rate of oxidation is also very important as oxidizing at a fast rate leads to greater carbon pileup. The extra carbon in this transition region acts as electron scattering centers, which ultimately lead to a reduced electron mobility. This study is able to directly correlate the microstructure on an atomic

  19. Visions of Atomic Scale Tomography

    SciTech Connect

    Kelly, T. F.; Miller, Michael K; Rajan, Krishna; Ringer, S. P.

    2012-01-01

    A microscope, by definition, provides structural and analytical information about objects that are too small to see with the unaided eye. From the very first microscope, efforts to improve its capabilities and push them to ever-finer length scales have been pursued. In this context, it would seem that the concept of an ultimate microscope would have received much attention by now; but has it really ever been defined? Human knowledge extends to structures on a scale much finer than atoms, so it might seem that a proton-scale microscope or a quark-scale microscope would be the ultimate. However, we argue that an atomic-scale microscope is the ultimate for the following reason: the smallest building block for either synthetic structures or natural structures is the atom. Indeed, humans and nature both engineer structures with atoms, not quarks. So far as we know, all building blocks (atoms) of a given type are identical; it is the assembly of the building blocks that makes a useful structure. Thus, would a microscope that determines the position and identity of every atom in a structure with high precision and for large volumes be the ultimate microscope? We argue, yes. In this article, we consider how it could be built, and we ponder the answer to the equally important follow-on questions: who would care if it is built, and what could be achieved with it?

  20. Combining Atomic Force Microscopy and Depth-Sensing Instruments for the Nanometer-Scale Mechanical Characterization of Soft Matter

    NASA Astrophysics Data System (ADS)

    Tranchida, Davide; Piccarolo, Stefano

    Complex materials exhibit a hierarchical structure where a gradient of features on nanometer scale is induced by the synthetic route eventually enhanced by the loading condition. The nanometer scale at which individual components arrange, determining their properties, is a current challenge of mechanical testing. In this work, a survey on nanoindentation is outlined based on the comparison of results obtained by Atomic Force Microscopy and Depth-Sensing Instruments and their combination. An Atomic Force Microscope equipped with a Force Transducer gives indeed the possibility to scan the sample surface in contact mode, thereby allowing one to choose a suitable position for the nanoindentation, as well as imaging the residual imprint left on the sample. The analysis of the applied load vs. penetration depth curve, also called force curve, shows the limitations of current approaches to determine elastic moduli of compliant viscoelastic materials. Significant deviations from the expected values are observed even after optimizing testing conditions, so as to minimize the artifacts like viscoelastic effects or pile-up. As rigorous approaches are yet to be applied to the interpretation of force curves accounting also of viscoelastic material behavior, an empirical calibration recently proposed by the authors is verified against a set of data on model samples spanning a range of moduli, typical of compliant materials and close to each other, so as to challenge the resolution potential of this method, as well as others in use in the literature.

  1. Scanning Josephson spectroscopy on the atomic scale

    NASA Astrophysics Data System (ADS)

    Randeria, Mallika T.; Feldman, Benjamin E.; Drozdov, Ilya K.; Yazdani, Ali

    2016-04-01

    The Josephson effect provides a direct method to probe the strength of the pairing interaction in superconductors. By measuring the phase fluctuating Josephson current between a superconducting tip of a scanning tunneling microscope and a BCS superconductor with isolated magnetic adatoms on its surface, we demonstrate that the spatial variation of the pairing order parameter can be characterized on the atomic scale. This system provides an example where the local pairing potential suppression is not directly reflected in the spectra measured via quasiparticle tunneling. Spectroscopy with such superconducting tips also shows signatures of previously unexplored Andreev processes through individual impurity-bound Shiba states. The atomic resolution achieved here establishes scanning Josephson spectroscopy as a promising technique for the study of novel superconducting phases.

  2. Ohm's law survives to the atomic scale.

    PubMed

    Weber, B; Mahapatra, S; Ryu, H; Lee, S; Fuhrer, A; Reusch, T C G; Thompson, D L; Lee, W C T; Klimeck, G; Hollenberg, L C L; Simmons, M Y

    2012-01-01

    As silicon electronics approaches the atomic scale, interconnects and circuitry become comparable in size to the active device components. Maintaining low electrical resistivity at this scale is challenging because of the presence of confining surfaces and interfaces. We report on the fabrication of wires in silicon--only one atom tall and four atoms wide--with exceptionally low resistivity (~0.3 milliohm-centimeters) and the current-carrying capabilities of copper. By embedding phosphorus atoms within a silicon crystal with an average spacing of less than 1 nanometer, we achieved a diameter-independent resistivity, which demonstrates ohmic scaling to the atomic limit. Atomistic tight-binding calculations confirm the metallicity of these atomic-scale wires, which pave the way for single-atom device architectures for both classical and quantum information processing. PMID:22223802

  3. Atomic scale memory at a silicon surface

    NASA Astrophysics Data System (ADS)

    Bennewitz, R.; Crain, J. N.; Kirakosian, A.; Lin, J.-L.; McChesney, J. L.; Petrovykh, D. Y.; Himpsel, F. J.

    2002-08-01

    The limits of pushing storage density to the atomic scale are explored with a memory that stores a bit by the presence or absence of one silicon atom. These atoms are positioned at lattice sites along self-assembled tracks with a pitch of five atom rows. The memory can be initialized and reformatted by controlled deposition of silicon. The writing process involves the transfer of Si atoms to the tip of a scanning tunnelling microscope. The constraints on speed and reliability are compared with data storage in magnetic hard disks and DNA.

  4. Atomic oxygen damage characterization by photothermal scanning

    NASA Technical Reports Server (NTRS)

    Williams, A. W.; Wood, N. J.; Zakaria, A. B.

    1993-01-01

    In this paper we use a photothermal imaging technique to characterize the damage caused to an imperfectly coated gold-coated Kapton sample exposed to successively increased fluences of atomic oxygen in a laboratory atomic source.

  5. Characterizing single atom optical dipole traps

    NASA Astrophysics Data System (ADS)

    Shih, Chung-Yu; Gibbons, Michael; Chapman, Michael

    2012-06-01

    Trapping and manipulating individual neutral atoms in far off-resonant traps (FORTs) is a promising approach for quantum information processing. It is important to characterize the trapping environment of the atom and the atomic level shifts due to the trapping fields. Using non-destructive measurement techniques,ootnotetextM. J. Gibbons et al., Phys. Rev. Lett 106, 133002 (2011). we have measured the level dependent AC Stark shifts, trap frequencies, and temperature of single rubidium atoms confined in optical dipole trap.

  6. Seebeck effect at the atomic scale.

    PubMed

    Lee, Eui-Sup; Cho, Sanghee; Lyeo, Ho-Ki; Kim, Yong-Hyun

    2014-04-01

    The atomic variations of electronic wave functions at the surface and electron scattering near a defect have been detected unprecedentedly by tracing thermoelectric voltages given a temperature bias [Cho et al., Nat. Mater. 12, 913 (2013)]. Because thermoelectricity, or the Seebeck effect, is associated with heat-induced electron diffusion, how the thermoelectric signal is related to the atomic-scale wave functions and what the role of the temperature is at such a length scale remain very unclear. Here we show that coherent electron and heat transport through a pointlike contact produces an atomic Seebeck effect, which is described by the mesoscopic Seebeck coefficient multiplied by an effective temperature drop at the interface. The mesoscopic Seebeck coefficient is approximately proportional to the logarithmic energy derivative of local density of states at the Fermi energy. We deduced that the effective temperature drop at the tip-sample junction could vary at a subangstrom scale depending on atom-to-atom interaction at the interface. A computer-based simulation method of thermoelectric images is proposed, and a point defect in graphene was identified by comparing experiment and the simulation of thermoelectric imaging. PMID:24745445

  7. Atomic-Scale Imprinting into Amorphous Metals

    NASA Astrophysics Data System (ADS)

    Schwarz, Udo; Li, Rui; Simon, Georg; Kinser, Emely; Liu, Ze; Chen, Zheng; Zhou, Chao; Singer, Jonathan; Osuji, Chinedum; Schroers, Jan

    Nanoimprinting by thermoplastic forming (TPF) has attracted significant attention in recent years due to its promise of low-cost fabrication of nanostructured devices. Usually performed using polymers, amorphous metals have been identified as a material class that might be even better suited for nanoimprinting due to a combination of mechanical properties and processing ability. Commonly referred to as metallic glasses, their featureless atomic structure suggests that there may not be an intrinsic size limit to the material's ability to replicate a mold. To study this hypothesis, we demonstrate atomic-scale imprinting into amorphous metals by TPF under ambient conditions. Atomic step edges of a SrTiO3 (STO) single crystal used as mold were successfully imprinted into Pt-based bulk metallic glasses (BMGs) with high fidelity. Terraces on the BMG replicas possess atomic smoothness with sub-Angstrom roughness that is identical to the one measured on the STO mold. Systematic studies revealed that the quality of the replica depends on the loading rate during imprinting, that the same mold can be used multiple times without degradation of mold or replicas, and that the atomic-scale features on as-imprinted BMG surfaces has impressive long-term stability (months).

  8. Structural materials: understanding atomic scale microstructures

    SciTech Connect

    Marquis, E A; Miller, Michael K; Blavette, D; Ringer, S. P.; Sudbrack, C; Smith, G.D.W.

    2009-01-01

    With the ability to locate and identify atoms in three dimensions, atom-probe tomography (APT) has revolutionized our understanding of structure-property relationships in materials used for structural applications. The atomic-scale details of clusters, second phases, and microstructural defects that control alloy properties have been investigated, providing an unprecedented level of detail on the origins of aging behavior, strength, creep, fracture toughness, corrosion, and irradiation resistance. Moreover, atomic-scale microscopy combined with atomistic simulation and theoretical modeling of material behavior can guide new alloy design. In this article, selected examples highlight how APT has led to a deeper understanding of materials structures and therefore properties, starting with the phase transformations controlling the aging and strengthening behavior of complex Al-, Fe-, and Ni-based alloys systems. The chemistry of interfaces and structural defects that play a crucial role in high-temperature strengthening, fracture, and corrosion resistance are also discussed, with particular reference to Zr- and Al-alloys and FeAl intermetallics.

  9. Atomic-scale characterization of hydrogenated amorphous-silicon films and devices. Annual subcontract report, 14 February 1994--14 April 1995

    SciTech Connect

    Gallagher, A.; Tanenbaum, D.; Laracuente, A.; Jelenkovic, B.

    1995-08-01

    Properties of the hydrogenated amorphous silicon (a-Si:H) films used in photovoltaic (PV) panels are reported. The atomic-scale topology of the surface of intrinsic a-Si:H films, measured by scanning tunneling microscopy (STM) as a function of film thickness, are reported and diagnosed. For 1-500-nm-thick films deposited under normal device-quality conditions from silane discharges, most portions of these surfaces are uniformly hilly without indications of void regions. However, the STM images indicate that 2-6-nm silicon particulates are continuously deposited into the growing film from the discharge and fill approximately 0.01% of the film volume. Although the STM data are not sensitive to the local electronic properties near these particulates, it is very likely that the void regions grow around them and have a deleterious effect on a-Si:H photovoltaics. Preliminary observations of particulates in the discharge, based on light scattering, confirm that particulates are present in the discharge and that many collect and agglomerate immediately downstream of the electrodes. Progress toward STM measurements of the electronic properties of cross-sectioned a-Si:H PV cells is also reported.

  10. Characterization via atomic force microscopy of discrete plasticity in collagen fibrils from mechanically overloaded tendons: Nano-scale structural changes mimic rope failure.

    PubMed

    Baldwin, Samuel J; Kreplak, Laurent; Lee, J Michael

    2016-07-01

    Tendons exposed to tensile overload show a structural alteration at the fibril scale termed discrete plasticity. Serial kinks appear along individual collagen fibrils that are susceptible to enzymatic digestion and are thermally unstable. Using atomic force microscopy we mapped the topography and mechanical properties in dehydrated and hydrated states of 25 control fibrils and 25 fibrils displaying periodic kinks, extracted from overloaded bovine tail tendons. Using the measured modulus of the hydrated fibrils as a probe of molecular density, we observed a non-linear negative correlation between molecular density and kink density of individual fibrils. This is accompanied by an increase in water uptake with kink density and a doubling of the coefficient of variation of the modulus between kinked, and control fibrils. The mechanical property maps of kinked collagen fibrils show radial heterogeneity that can be modeled as a high-density core surrounded by a low-density shell. The core of the fibril contains the kink structures characteristic of discrete plasticity; separated by inter-kink regions, which often retain the D-banding structure. We propose that the shell and kink structures mimic characteristic damage motifs observed in laid rope strands. PMID:26925699

  11. Characterization of an Oscillating Fluidic Atomizer

    NASA Astrophysics Data System (ADS)

    Kumar, Ujjwal; Kiger, Kenneth; Raghu, Surya

    1998-11-01

    The atomization characteristics of a capillary-jet fluidic oscillator is studied. A unique feature of this atomizer is that the nozzle geometry produces a thin capillary jet which is forced to oscillate in a 2-dimensional plane through the use of passive feedback limited internal instabilities. The objective of the current work is to characterize the influence of the jet oscillation and stretching on the break-up properties of the capillary ligament. To this end, particle tracking velocimetry and shadowgraph techniques are used to measure droplet size, number density and velocity as a function of position within the spray fan. The break-up length and spray angle is also used to analyze the atomization behavior. The nozzle is studied for a viscosity range of 0.5 - 1.9 centistokes, flowrates from 5 to 30 cc/min, which gives Reynolds number range between 400 - 7500 and a Weber number from 78 to 700. Preliminary results show that the droplets produced by the atomizer are relatively uniform in size, while their velocity is a strong function of the supply pressure (flowrate). Break-up length initially decreases while spray-angle increases with flowrate and saturates at constant values. Effects of turbulent transition on the atomization will be discussed. Work supported by Bowles Fluidics Inc., and the NSF under contract CTS-097027.

  12. A millimeter-scale atomic frequency reference

    NASA Astrophysics Data System (ADS)

    Schwindt, Peter; Kitching, John; Knappe, Svenja; Liew, Li-Anne; Shah, Vishal; Moreland, John; Hollberg, Leo

    2004-05-01

    We are developing a MEMS-fabricated chip-scale atomic clock that uses all-optical excitation to interrogate the hyperfine splitting of cesium. To date, we have constructed several clock physics packages that include a laser, micro-optics package, cesium vapor cell, and photo diode. A recent physics package had a fractional frequency instability of 3*10-10 at one second, had a volume of 9.5 mm^3, and used 75 mW of power. We are working to decrease power consumption of physics package to 15 mW and to integrate control electronics and a local oscillator, such that the entire clock will be 1 cm^3 in size and use 30 mW of power, allowing battery operation. Because of the MEMS fabrication techniques employed, frequency references of this type could be assembled at the wafer level, enabling low-cost mass-production of thousands of identical units with the same process sequence, and easy integration with other electronics.

  13. Atomic-scale imaging of DNA using scanning tunnelling microscopy

    NASA Astrophysics Data System (ADS)

    Driscoll, Robert J.; Youngquist, Michael G.; Baldeschwieler, John D.

    1990-07-01

    THE scanning tunnelling microscope (STM) has been used to visualize DNA1 under water2, under oil3 and in air4-6. Images of single-stranded DNA have shown that submolecular resolution is possible7. Here we describe atomic-resolution imaging of duplex DNA. Topographic STM images of uncoated duplex DNA on a graphite substrate obtained in ultra-high vacuum are presented that show double-helical structure, base pairs, and atomic-scale substructure. Experimental STM profiles show excellent correlation with atomic contours of the van der Waals surface of A-form DNA derived from X-ray crystallography. A comparison of variations in the barrier to quantum mechanical tunnelling (barrier-height) with atomic-scale topography shows correlation over the phosphate-sugar backbone but anticorrelation over the base pairs. This relationship may be due to the different chemical characteristics of parts of the molecule. Further investigation of this phenomenon should lead to a better understanding of the physics of imaging adsorbates with the STM and may prove useful in sequencing DNA. The improved resolution compared with previously published STM images of DNA may be attributable to ultra-high vacuum, high data-pixel density, slow scan rate, a fortuitously clean and sharp tip and/or a relatively dilute and extremely clean sample solution. This work demonstrates the potential of the STM for characterization of large biomolecular structures, but additional development will be required to make such high resolution imaging of DNA and other large molecules routine.

  14. Friction and Wear on the Atomic Scale

    NASA Astrophysics Data System (ADS)

    Gnecco, Enrico; Bennewitz, Roland; Pfeiffer, Oliver; Socoliuc, Anisoara; Meyer, Ernst

    Friction is an old subject of research: the empirical da Vinci-Amontons laws are common knowledge. Macroscopic experiments systematically performed by the school of Bowden and Tabor have revealed that macroscopic friction can be related to the collective action of small asperities. During the last 15 years, experiments performed with the atomic force microscope gave new insight into the physics of single asperities sliding over surfaces. This development, together with complementary experiments by means of surface force apparatus and quartz microbalance, established the new field of nanotribology. At the same time, increasing computing power allowed for the simulation of the processes in sliding contacts consisting of several hundred atoms. It became clear that atomic processes cannot be neglected in the interpretation of nanotribology experiments. Experiments on even well-defined surfaces directly revealed atomic structures in friction forces. This chapter will describe friction force microscopy experiments that reveal, more or less directly, atomic processes in the sliding contact.

  15. Invited review article: The statistical modeling of atomic clocks and the design of time scales.

    PubMed

    Levine, Judah; Ibarra-Manzano, O

    2012-02-01

    I will show how the statistical models that are used to describe the performance of atomic clocks are derived from their internal design. These statistical models form the basis for time scales, which are used to define international time scales such as International Atomic Time and Coordinated Universal Time. These international time scales are realized by ensembles of clocks at national laboratories such as the National Institute of Standards and Technology, and I will describe how ensembles of atomic clocks are characterized and managed. PMID:22380071

  16. Invited Review Article: The statistical modeling of atomic clocks and the design of time scales

    SciTech Connect

    Levine, Judah

    2012-02-15

    I will show how the statistical models that are used to describe the performance of atomic clocks are derived from their internal design. These statistical models form the basis for time scales, which are used to define international time scales such as International Atomic Time and Coordinated Universal Time. These international time scales are realized by ensembles of clocks at national laboratories such as the National Institute of Standards and Technology, and I will describe how ensembles of atomic clocks are characterized and managed.

  17. Tip characterizer for atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Itoh, Hiroshi; Fujimoto, Toshiyuki; Ichimura, Shingo

    2006-10-01

    A tip characterizer for atomic force microscopy (AFM) was developed based on the fabrication of multilayer thin films. Comb-shaped line and space (LS) and wedge-shaped knife-edge structures were fabricated on a GaAs substrate. GaAs /InGaP superlattices were used to control the width of the structures precisely, and selective chemical etching was used to form sharp edges on the nanostructures. The minimum size of the LS structure was designed to be 10nm, and the radius of the knife edge was less than 5nm. These nanostructures were used as a well-defined tip characterizer to measure the shape of a tip on a cantilever from line profiles of AFM images.

  18. Atomic scale electron vortices for nanoresearch

    SciTech Connect

    Verbeeck, J.; Van Tendeloo, G.; Schattschneider, P.; Loeffler, S.; Lazar, S.; Stoeger-Pollach, M.; Steiger-Thirsfeld, A.

    2011-11-14

    Electron vortex beams were only recently discovered and their potential as a probe for magnetism in materials was shown. Here we demonstrate a method to produce electron vortex beams with a diameter of less than 1.2 Angst . This unique way to prepare free electrons to a state resembling atomic orbitals is fascinating from a fundamental physics point of view and opens the road for magnetic mapping with atomic resolution in an electron microscope.

  19. Atomic-scale yield and dislocation nucleation in KBr

    NASA Astrophysics Data System (ADS)

    Filleter, T.; Maier, S.; Bennewitz, R.

    2006-04-01

    Atomic-scale plastic deformation on a KBr(100) surface has been produced and characterized by use of atomic force microscopy (AFM) in ultrahigh vacuum. The structure of displaced material was imaged using noncontact mode AFM after first implementing the sharp silicon tip as an indenter. After indentation the KBr(100) surface is found to exhibit monatomic terraces which are formed via dislocation nucleation and glide. Discontinuities in the force-distance curves recorded during indentation are correlated to the creation of dislocation loops in the crystal. Incipient dislocation nucleation has been characterized as the abrupt monatomic layer displacement of the tip into the sample and the corresponding creation of monatomic terraces. The indenter radius has been found to significantly influence the lateral extent of the dislocation structure and the distribution of force discontinuities during indentation. The shear stress at the yield point was experimentally determined to be 2.5GPa which is consistent with recent theoretical predictions for the ideal shear stress of KBr.

  20. 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.

  1. Atomic-scale disproportionation in amorphous silicon monoxide.

    PubMed

    Hirata, Akihiko; Kohara, Shinji; Asada, Toshihiro; Arao, Masazumi; Yogi, Chihiro; Imai, Hideto; Tan, Yongwen; Fujita, Takeshi; Chen, Mingwei

    2016-01-01

    Solid silicon monoxide is an amorphous material which has been commercialized for many functional applications. However, the amorphous structure of silicon monoxide is a long-standing question because of the uncommon valence state of silicon in the oxide. It has been deduced that amorphous silicon monoxide undergoes an unusual disproportionation by forming silicon- and silicon-dioxide-like regions. Nevertheless, the direct experimental observation is still missing. Here we report the amorphous structure characterized by angstrom-beam electron diffraction, supplemented by synchrotron X-ray scattering and computer simulations. In addition to the theoretically predicted amorphous silicon and silicon-dioxide clusters, suboxide-type tetrahedral coordinates are detected by angstrom-beam electron diffraction at silicon/silicon-dioxide interfaces, which provides compelling experimental evidence on the atomic-scale disproportionation of amorphous silicon monoxide. Eventually we develop a heterostructure model of the disproportionated silicon monoxide which well explains the distinctive structure and properties of the amorphous material. PMID:27172815

  2. Atomic-scale disproportionation in amorphous silicon monoxide

    PubMed Central

    Hirata, Akihiko; Kohara, Shinji; Asada, Toshihiro; Arao, Masazumi; Yogi, Chihiro; Imai, Hideto; Tan, Yongwen; Fujita, Takeshi; Chen, Mingwei

    2016-01-01

    Solid silicon monoxide is an amorphous material which has been commercialized for many functional applications. However, the amorphous structure of silicon monoxide is a long-standing question because of the uncommon valence state of silicon in the oxide. It has been deduced that amorphous silicon monoxide undergoes an unusual disproportionation by forming silicon- and silicon-dioxide-like regions. Nevertheless, the direct experimental observation is still missing. Here we report the amorphous structure characterized by angstrom-beam electron diffraction, supplemented by synchrotron X-ray scattering and computer simulations. In addition to the theoretically predicted amorphous silicon and silicon-dioxide clusters, suboxide-type tetrahedral coordinates are detected by angstrom-beam electron diffraction at silicon/silicon-dioxide interfaces, which provides compelling experimental evidence on the atomic-scale disproportionation of amorphous silicon monoxide. Eventually we develop a heterostructure model of the disproportionated silicon monoxide which well explains the distinctive structure and properties of the amorphous material. PMID:27172815

  3. Atomic-scale disproportionation in amorphous silicon monoxide

    NASA Astrophysics Data System (ADS)

    Hirata, Akihiko; Kohara, Shinji; Asada, Toshihiro; Arao, Masazumi; Yogi, Chihiro; Imai, Hideto; Tan, Yongwen; Fujita, Takeshi; Chen, Mingwei

    2016-05-01

    Solid silicon monoxide is an amorphous material which has been commercialized for many functional applications. However, the amorphous structure of silicon monoxide is a long-standing question because of the uncommon valence state of silicon in the oxide. It has been deduced that amorphous silicon monoxide undergoes an unusual disproportionation by forming silicon- and silicon-dioxide-like regions. Nevertheless, the direct experimental observation is still missing. Here we report the amorphous structure characterized by angstrom-beam electron diffraction, supplemented by synchrotron X-ray scattering and computer simulations. In addition to the theoretically predicted amorphous silicon and silicon-dioxide clusters, suboxide-type tetrahedral coordinates are detected by angstrom-beam electron diffraction at silicon/silicon-dioxide interfaces, which provides compelling experimental evidence on the atomic-scale disproportionation of amorphous silicon monoxide. Eventually we develop a heterostructure model of the disproportionated silicon monoxide which well explains the distinctive structure and properties of the amorphous material.

  4. Atomic scale interface structure in metallic superlattices

    NASA Astrophysics Data System (ADS)

    Uzdin, V. M.; Keune, W.

    2007-04-01

    We present an atomistic model of interface alloying that presupposes exchange of adatoms with substrate atoms and floating of adatoms on the upper layers during deposition. Due to the existence of a preferred direction (the growth direction), the chemical profile near the interface proves to be asymmetrical. The floating algorithm combined with self-consistent calculations of atomic magnetic moments is used as a model for interpreting Mössbauer data obtained from 57Fe-enriched interfacial tracer layers in Fe/Cr(001) superlattices. The superlattices were grown at different temperatures in order to modify their interface roughness. A linear correlation between calculated moment peaks and observed distinct magnetic hyperfine fields was found. Our experimental samples exhibit larger intermixing than the simplified theoretical model we used. The experimental giant magnetoresistance ratio was observed to increase with the decreasing fraction of certain 57Fe atoms located in the interfacial region. Therefore, bulk scattering from impurity atoms appears to provide the main contribution to the giant magnetoresistance in Fe/Cr. Moreover, our theoretical results clarify the dependence of the short-wavelength period of interlayer coupling on the interface roughness in Fe/Cr.

  5. Atomic scale elemental mapping of light elements in multilayered perovskite coatings

    NASA Astrophysics Data System (ADS)

    Negrea, R. F.; Teodorescu, V. S.; Ghica, C.

    2015-11-01

    Spherical aberration corrected transmission electron microscopes offer unprecedented capabilities in materials structural characterization down to atomic resolution. Electron energy loss spectroscopy (EELS) - spectrum imaging (SI) and annular bright field (ABF) imaging allow to simultaneously identify both the position and nature of the atomic species in a crystalline material. These techniques, along with conventional high-resolution transmission electron microscopy are particularly useful in heterostructures interfaces like epitaxial multilayers characterization, for identifying possible atomic interdiffusion at sub-nanometric scale. This paper presents the structural and compositional microanalysis down to atomic resolution of an epitaxial BaTiO3/SrRuO3/SrTiO3 ferroelectric heterostructure using complex complementary analytical electron microscopy techniques. The atomic arrangement of both heavy and light atomic species across the interfaces in the BaTiO3/SrRuO3/SrTiO3 heterostructures is revealed.

  6. Atomic-Scale Imaging and Spectroscopy Using Scanning Tunneling Microscopy.

    NASA Astrophysics Data System (ADS)

    Youngquist, Michael George

    Advances in scanning tunneling microscopy (STM) instrumentation and applications are presented. An ultrahigh vacuum (UHV) scanning tunneling microscope incorporating computer-controlled two-dimensional sample translation and in vacuo tip and sample transfer was developed. Its performance is documented through large-area and atomic -resolution imaging of highly stepped Si(111) 7 x 7 reconstructed surfaces and physisorbed clusters on graphite. An STM with automated approach and intra-Dewar spring suspension was developed for operation in cryogenic liquids. A high performance digital signal processor (DSP) based control system was constructed, and software with advanced spectroscopic imaging and data processing capabilities was developed. The feasibility of individual-molecule vibrational spectroscopy via STM-detected inelastic electron tunneling is assessed. In preliminary experiments, a low-temperature STM was used for energy gap and phonon spectroscopy of superconducting Pb films. The first STM observation of phonon density of states effects in a superconductor is reported. A systematic UHV STM imaging and spectroscopy study of 2H-MoS_2 was conducted. Atom -resolved images from three distinct imaging modes are presented. Occasional appearance of negative differential resistance (NDR) in I vs. V measurements is traced to changing tip electronic structure rather than localized surface states. Other potential NDR mechanisms are discussed including electron trap charging and resonant tunneling through a double-barrier quantum well structure arising from layer separation in the MoS_2 crystal. DNA was imaged at atomic resolution with a UHV STM. Images show double-helical structure, base pairs, and atomic-scale substructure. Experimental STM profiles have atom-for-atom correlation with the A-DNA van der Waals surface. This work demonstrates the potential of the STM for characterization of large biomolecular structures. Impurity-pinned steps on silicon and gold surfaces

  7. Atomic level microstructural characterization by APFIM

    SciTech Connect

    Miller, M.K.

    1996-10-01

    Atom probe field ion microscopy has been used to characterize Ni aluminides in addition to changes in microstructure of pressure vessel steels as a result of exposure to neutron irradiation. Ultrafine intragranular Cu precipitates and P segregation to grain and lath boundaries have been quantified in the pressure vessel steels. In boron-doped Ni{sub 3}Al, the B additions were found to segregate to dislocations, low angle boundaries, antiphase boundaries, stacking faults, and grain boundaries. In boron-doped NiAl, B segregation to grain boundaries and ultrafine MB{sub 2} precipitates were observed. In Mo-doped NiAl, enrichments of Mo, C, N/Si, B, and Fe were observed at the grain boundaries together with Mo precipitates and low Mo matrix solubility.

  8. TOPICAL REVIEW Plasmons in nanoscale and atomic-scale systems

    NASA Astrophysics Data System (ADS)

    Nagao, Tadaaki; Han, Gui; Hoang, ChungVu; Wi, Jung-Sub; Pucci, Annemarie; Weber, Daniel; Neubrech, Frank; Silkin, Vyacheslav M.; Enders, Dominik; Saito, Osamu; Rana, Masud

    2010-10-01

    Plasmons in metallic nanomaterials exhibit very strong size and shape effects, and thus have recently gained considerable attention in nanotechnology, information technology, and life science. In this review, we overview the fundamental properties of plasmons in materials with various dimensionalities and discuss the optical functional properties of localized plasmon polaritons in nanometer-scale to atomic-scale objects. First, the pioneering works on plasmons by electron energy loss spectroscopy are briefly surveyed. Then, we discuss the effects of atomistic charge dynamics on the dispersion relation of propagating plasmon modes, such as those for planar crystal surface, atomic sheets and straight atomic wires. Finally, standing-wave plasmons, or antenna resonances of plasmon polariton, of some widely used nanometer-scale structures and atomic-scale wires (the smallest possible plasmonic building blocks) are exemplified along with their applications.

  9. Resistance to Sliding on Atomic Scales

    NASA Technical Reports Server (NTRS)

    Dominik, C.; Tielens, A.; Cuzzi, Jeffrey (Technical Monitor)

    1995-01-01

    The structure and stability of agglomerates of micron-sized particles is determined by the mechanical properties of the individual contacts between the constituent particles. In this paper we study the possibility of aggregate rearrangements by sliding. Since the contacts between (sub)micron particles are only a few hundred atoms in diameter, processes on atomic levels will play the dominating roll. We study a theoretical model of sliding friction for surfaces that are either flat or contain steps in their grids. The results show that sliding over flat surfaces may produce a large range of friction coefficients, including zero if the adhesive forces are small compared to the binding forces inside a body. However, both grid alignment and steps in the surface will lead to high values for friction. These processes combined virtually eliminate the possibility of sliding in a collision of two (sub)micron sized particles at velocities low enough for sticking to occur. On the other hand we show that in collisions between aggregates sliding may be an important factor for energy dissipation and compaction.

  10. Atomic-scale confinement of resonant optical fields.

    PubMed

    Kern, Johannes; Grossmann, Swen; Tarakina, Nadezda V; Häckel, Tim; Emmerling, Monika; Kamp, Martin; Huang, Jer-Shing; Biagioni, Paolo; Prangsma, Jord C; Hecht, Bert

    2012-11-14

    In the presence of matter, there is no fundamental limit preventing confinement of visible light even down to atomic scales. Achieving such confinement and the corresponding resonant intensity enhancement inevitably requires simultaneous control over atomic-scale details of material structures and over the optical modes that such structures support. By means of self-assembly we have obtained side-by-side aligned gold nanorod dimers with robust atomically defined gaps reaching below 0.5 nm. The existence of atomically confined light fields in these gaps is demonstrated by observing extreme Coulomb splitting of corresponding symmetric and antisymmetric dimer eigenmodes of more than 800 meV in white-light scattering experiments. Our results open new perspectives for atomically resolved spectroscopic imaging, deeply nonlinear optics, ultrasensing, cavity optomechanics, as well as for the realization of novel quantum-optical devices. PMID:22984927

  11. Characterizing atomic force microscopy tip shape in use.

    PubMed

    Wang, Chunmei; Itoh, Hiroshi; Sun, Jielin; Hu, Jun; Shen, Dianhong; Ichimura, Shingo

    2009-02-01

    A new tip characterizer based on the fabrication of multilayer thin films for atomic force microscopy (AFM) was developed to analyze the effective tip shape while in use. The precise structure of this tip characterizer was measured by transmission electron microscopy. Four different types of commercial tips with various radii were characterized by the tip characterizer and by conventional scanning electron microscopy (SEM). The results were compared to obtain a relationship between the actual and effective tip shapes. A quantitative analysis was performed of apex radii measured from line profiles of comb-shaped patterns and nanometer-scale knife-edges without the problem of edge uncertainty in the SEM image. Degradation of the AFM tip induced by electron-beam irradiation was studied by using SEM and the tip characterizer. A potential technique for fabricating symmetric AFM tips based on irradiation by an electron beam and a quantitative analysis of changing the tip apex in SEM were examined with AFM using the tip characterizer. PMID:19441396

  12. Atomic-scale control of graphene magnetism by using hydrogen atoms

    NASA Astrophysics Data System (ADS)

    González-Herrero, Héctor; Gómez-Rodríguez, José M.; Mallet, Pierre; Moaied, Mohamed; Palacios, Juan José; Salgado, Carlos; Ugeda, Miguel M.; Veuillen, Jean-Yves; Yndurain, Félix; Brihuega, Iván

    2016-04-01

    Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments. Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a magnetic moment characterized by a ~20–millielectron volt spin-split state at the Fermi energy. Our scanning tunneling microscopy (STM) experiments, complemented by first-principles calculations, show that such a spin-polarized state is essentially localized on the carbon sublattice opposite to the one where the hydrogen atom is chemisorbed. This atomically modulated spin texture, which extends several nanometers away from the hydrogen atom, drives the direct coupling between the magnetic moments at unusually long distances. By using the STM tip to manipulate hydrogen atoms with atomic precision, it is possible to tailor the magnetism of selected graphene regions.

  13. Atomic-scale control of graphene magnetism by using hydrogen atoms.

    PubMed

    González-Herrero, Héctor; Gómez-Rodríguez, José M; Mallet, Pierre; Moaied, Mohamed; Palacios, Juan José; Salgado, Carlos; Ugeda, Miguel M; Veuillen, Jean-Yves; Yndurain, Félix; Brihuega, Iván

    2016-04-22

    Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments. Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a magnetic moment characterized by a ~20-millielectron volt spin-split state at the Fermi energy. Our scanning tunneling microscopy (STM) experiments, complemented by first-principles calculations, show that such a spin-polarized state is essentially localized on the carbon sublattice opposite to the one where the hydrogen atom is chemisorbed. This atomically modulated spin texture, which extends several nanometers away from the hydrogen atom, drives the direct coupling between the magnetic moments at unusually long distances. By using the STM tip to manipulate hydrogen atoms with atomic precision, it is possible to tailor the magnetism of selected graphene regions. PMID:27102478

  14. Atomic force microscopy characterization of cellulose nanocrystals.

    PubMed

    Lahiji, Roya R; Xu, Xin; Reifenberger, Ronald; Raman, Arvind; Rudie, Alan; Moon, Robert J

    2010-03-16

    Cellulose nanocrystals (CNCs) are gaining interest as a "green" nanomaterial with superior mechanical and chemical properties for high-performance nanocomposite materials; however, there is a lack of accurate material property characterization of individual CNCs. Here, a detailed study of the topography, elastic and adhesive properties of individual wood-derived CNCs is performed using atomic force microscopy (AFM). AFM experiments involving high-resolution dynamic mode imaging and jump-mode measurements were performed on individual CNCs under ambient conditions with 30% relative humidity (RH) and under a N(2) atmosphere with 0.1% RH. A procedure was also developed to calculate the CNC transverse elastic modulus (E(T)) by comparing the experimental force-distance curves measured on the CNCs with 3D finite element calculations of tip indentation on the CNC. The E(T) of an isolated CNC was estimated to be between 18 and 50 GPa at 0.1% RH; however, the associated crystallographic orientation of the CNC could not be determined. CNC properties were reasonably uniform along the entire CNC length, despite variations along the axis of 3-8 nm in CNC height. The range of RH used in this study was found to have a minimal effect on the CNC geometry, confirming the resistance of the cellulose crystals to water penetration. CNC flexibility was also investigated by using the AFM tip as a nanomanipulator. PMID:20055370

  15. Effect of atomizer scale and fluid properties on atomization mechanisms and spray characteristics

    NASA Astrophysics Data System (ADS)

    Waind, Travis

    Atomization is chaos. The breakup of liquid structures by a gas encompasses such a wide range of possible configurations that a definitive mechanism describing breakup in any and all situations is an impossibility. However, when focus is applied, trends can be teased out of experimental data that seem to appropriately describe the action undertaken. These studies sought to better understand atomization, specifically coaxial, two-stream, airblast (or air-assist) atomization in which a central liquid jet is broken up by an annular, high-velocity gas stream. The studies enclosed focused on identifying the effect of changing the atomizer's scale on atomization. While most (but not all) atomization studies only focus on the resulting far-field drop diameters, these studies placed the focus largely on the intermediate structures, in the form of the intact liquid jet (ILJ), while also quantifying the resulting drop diameters. The location and shape of the ILJ constantly change, and on its surface, wavelengths were seen to form and grow, which have been correlated to the resulting drop diameters in previous studies. The studies enclosed herein are unique in that they attempt to apply and explain exiting mechanism-based breakup mechanisms to regimes, fluids, and geometry changes not yet evaluated in the literature. Existing correlations were compared to the experimental data for a range of atomizer geometries, and when they were found lacking, Buckingham-(Pi) theorem was used to develop new correlations for predicting behavior. Additionally, the method developed for the calculation of these parameters for other image sets is included, allowing for easy comparison and value verification. A small-scale, coaxial atomization system was used to atomize water and two silicone oils with air. The atomizers used in these studies had the same general geometry type, but had varying sizes, allowing for the effect of both scale and geometry to be evaluated. These studies quantified

  16. Zirconium oxidation on the atomic scale.

    PubMed

    Hudson, Daniel; Cerezo, Alfred; Smith, George D W

    2009-04-01

    Zirconium alloys are used in the nuclear industry as fuel rod cladding. They are chosen for this role because of their good mechanical properties and low thermal neutron absorption. Oxidation of these alloys by coolant is one of the chief limiting factors of the fuel burn-up efficiency. The aim of the present study is to understand these oxidation mechanisms. As a first step, a fundamental study of the oxidation of commercially pure zirconium has been conducted using the 3D atom probe (3DAP). The current generation of 3DAPs allows both voltage and laser pulsing, providing data sets of many millions of ions. According to the literature the only stable oxide of zirconium is ZrO(2). However, the 3DAP shows that an initial layer a few nanometres thick forms with a composition of ZrO(1-)(x) when subjected to light oxidation. This result confirms and extends the work of Wadman et al. [Colloque de Physique 50 (1989) C8 303; Journal de Physique, 11 (1988) C6 49] and Wadman and Andrén [in: C.M. Euchen, A.M. Garde (Eds.), Zirconium in the Nuclear Industry: Ninth Symposium, ASTM STP 1132, ASTM, USA, 1991, p. 461], who used 1DAP techniques, obtaining reduced data sets. Segregation of hydrogen to the metal-oxide interface and a distinct ZrH phase were observed in this study. A novel kinetics study of the room temperature oxidation of zirconium showed the ZrO layer to be non-protective over the time period investigated (up to 1h). PMID:19101084

  17. Conduction in alumina with atomic scale copper filaments

    SciTech Connect

    Xu, Xu; Liu, Jie; Anantram, M. P.

    2014-10-28

    The conductance of atomic scale filaments with three and seven Cu atoms in α-alumina are calculated using ab initio density functional theory. We find that the filament with 3 Cu atoms is sufficient to increase the conductance of 1.3 nm thick alumina film by more than 10{sup 3} times in linear response. As the applied voltage increases, the current quickly saturates and differential resistance becomes negative. Compared to the filament with three Cu atoms, while the conductance of the filament with seven Cu atoms is comparable in linear response, they carry as much as twenty times larger current at large biases. The electron transport is analyzed based on local density of states, and the negative differential resistance in the seven Cu filaments occurs due to their narrow bandwidth.

  18. Fabrication of electron beam deposited tip for atomic-scale atomic force microscopy in liquid.

    PubMed

    Miyazawa, K; Izumi, H; Watanabe-Nakayama, T; Asakawa, H; Fukuma, T

    2015-03-13

    Recently, possibilities of improving operation speed and force sensitivity in atomic-scale atomic force microscopy (AFM) in liquid using a small cantilever with an electron beam deposited (EBD) tip have been intensively explored. However, the structure and properties of an EBD tip suitable for such an application have not been well-understood and hence its fabrication process has not been established. In this study, we perform atomic-scale AFM measurements with a small cantilever and clarify two major problems: contaminations from a cantilever and tip surface, and insufficient mechanical strength of an EBD tip having a high aspect ratio. To solve these problems, here we propose a fabrication process of an EBD tip, where we attach a 2 μm silica bead at the cantilever end and fabricate a 500-700 nm EBD tip on the bead. The bead height ensures sufficient cantilever-sample distance and enables to suppress long-range interaction between them even with a short EBD tip having high mechanical strength. After the tip fabrication, we coat the whole cantilever and tip surface with Si (30 nm) to prevent the generation of contamination. We perform atomic-scale AFM imaging and hydration force measurements at a mica-water interface using the fabricated tip and demonstrate its applicability to such an atomic-scale application. With a repeated use of the proposed process, we can reuse a small cantilever for atomic-scale measurements for several times. Therefore, the proposed method solves the two major problems and enables the practical use of a small cantilever in atomic-scale studies on various solid-liquid interfacial phenomena. PMID:25697199

  19. Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation

    NASA Astrophysics Data System (ADS)

    Lehtinen, O.; Kurasch, S.; Krasheninnikov, A. V.; Kaiser, U.

    2013-06-01

    Dislocations, one of the key entities in materials science, govern the properties of any crystalline material. Thus, understanding their life cycle, from creation to annihilation via motion and interaction with other dislocations, point defects and surfaces, is of fundamental importance. Unfortunately, atomic-scale investigations of dislocation evolution in a bulk object are well beyond the spatial and temporal resolution limits of current characterization techniques. Here we overcome the experimental limits by investigating the two-dimensional graphene in an aberration-corrected transmission electron microscope, exploiting the impinging energetic electrons both to image and stimulate atomic-scale morphological changes in the material. The resulting transformations are followed in situ, atom-by-atom, showing the full life cycle of a dislocation from birth to annihilation. Our experiments, combined with atomistic simulations, reveal the evolution of dislocations in two-dimensional systems to be governed by markedly long-ranging out-of-plane buckling.

  20. Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors.

    PubMed

    Khalilov, Umedjon; Bogaerts, Annemie; Neyts, Erik C

    2015-01-01

    Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. PMID:26691537

  1. Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors

    NASA Astrophysics Data System (ADS)

    Khalilov, Umedjon; Bogaerts, Annemie; Neyts, Erik C.

    2015-12-01

    Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.

  2. Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors

    PubMed Central

    Khalilov, Umedjon; Bogaerts, Annemie; Neyts, Erik C.

    2015-01-01

    Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. PMID:26691537

  3. VCSEL polarization control for chip-scale atomic clocks.

    SciTech Connect

    Geib, Kent Martin; Peake, Gregory Merwin; Wendt, Joel Robert; Serkland, Darwin Keith; Keeler, Gordon Arthur

    2007-01-01

    Sandia National Laboratories and Mytek, LLC have collaborated to develop a monolithically-integrated vertical-cavity surface-emitting laser (VCSEL) assembly with controllable polarization states suitable for use in chip-scale atomic clocks. During the course of this work, a robust technique to provide polarization control was modeled and demonstrated. The technique uses deeply-etched surface gratings oriented at several different rotational angles to provide VCSEL polarization stability. A rigorous coupled-wave analysis (RCWA) model was used to optimize the design for high polarization selectivity and fabrication tolerance. The new approach to VCSEL polarization control may be useful in a number of defense and commercial applications, including chip-scale atomic clocks and other low-power atomic sensors.

  4. Understanding the Atomic-Scale World with the Molecular Workbench

    NASA Astrophysics Data System (ADS)

    Tinker, Robert F.

    2006-12-01

    The Molecular Workbench (MW) is a sophisticated system for developing and delivering interactive learning activities to teach basic concepts that govern atomic and nanoscale phenomena. The system is based on a molecular dynamics model that calculates the motion of atoms, molecules, and other objects in real time as a result of the applicable forces, including Lennard-Jones potentials, electrostatic potentials, elastic bonds, and external fields. Light-atom interactions are modeled with photons of selectable energy that interact with the excited states of atoms. The built-in authoring functions can be used to create or modify learning activities. The ease of creating MW materials has led to over 200 activities contributed by staff and collaborators. Many are housed in a database with fields that include an overview, learning objectives, a description of the central concepts addressed, textbook references, and extensions. MW has been used extensively in classrooms in grades 7-14. In several settings student learning gains have been measured using a pre-posttest design. Research results will be reported that show Overall increases in understanding of atomic scale phenomena at high school and community college levels. The ability to transfer understanding of atomic-scale phenomena to new situations and to reason about macroscopic phenomena on the basis of atomic-scale interactions. Better understanding of difficult questions that required immersive visualization and prediction MW is written in Java, so it runs under all common operating systems, including Mac OSX, Windows, and Linux. It is open source, so it can be shared and copied by any user.

  5. Physical essence of the multibody contact-sliding at atomic scale

    NASA Astrophysics Data System (ADS)

    Han, Xuesong

    2014-01-01

    Investigation the multibody contact-sliding occurred at atomic discrete contact spot will play an important role in determine the origin of tribology behavior and evaluates the micro-mechanical property of nanomaterials and thus optimizing the design of surface texture. This paper carries out large scale parallel molecular dynamics simulation on contact-sliding at atomic scale to uncover the special physical essence. The research shows that some kind of force field exists between nanodot pair and the interaction can be expressed by the linear combination of exponential function while the effective interaction distance limited in 1 angstrom for nanodot with several tens of nanometer diameter. The variation tendency about the interaction force between nanodot array is almost the same between nanodot pairs and thus the interaction between two nanodot array can be characterized by parallel mechanical spring. Multibody effect which dominates the interaction between atoms or molecules will gradually diminish with the increasing of length scales.

  6. Characterization and limits of a cold-atom Sagnac interferometer

    SciTech Connect

    Gauguet, A.; Canuel, B.; Leveque, T.; Chaibi, W.; Landragin, A.

    2009-12-15

    We present the full evaluation of a cold-atom gyroscope based on atom interferometry. We have performed extensive studies to determine the systematic errors, scale factor and sensitivity. We demonstrate that the acceleration noise can be efficiently removed from the rotation signal, allowing us to reach the fundamental limit of the quantum projection noise for short term measurements. The technical limits to the long term sensitivity and accuracy have been identified, clearing the way for the next generation of ultrasensitive atom gyroscopes.

  7. Atomic-Scale Investigations of Multiwall Carbon Nanotube Growth

    NASA Astrophysics Data System (ADS)

    Behr, Michael John

    The combination of unique mechanical, thermal, optical, and electronic properties of carbon nanotubes (CNTs) make them a desirable material for use in a wide range of applications. Many of these unique properties are highly sensitive to how carbon atoms are arranged within the graphene nanotube wall. Precise structural control of this arrangement remains the key challenge of CNT growth to realizing their technological potential. Plasma-enhanced chemical vapor deposition (PECVD) from methane-hydrogen gas mixtures using catalytic nanoparticles enables large-scale growth of CNT films and controlled spatial placement of CNTs on a substrate, however, much is still unknown about what happens to the catalyst particle during growth, the atomistic mechanisms involved, and how these dictate the final nanotube structure. To investigate the fundamental processes of CNT growth by PECVD, a suite of characterization techniques were implemented, including attenuated total-reflection Fourier transform infrared spectroscopy (ATR-FTIR), optical emission spectroscopy (OES), Raman spectroscopy, convergent-beam electron diffraction (CBED), high-resolution transmission and scanning-transmission electron microscopy (TEM, STEM), energy dispersive x-ray spectroscopy, and electron energy-loss spectroscopy (EELS). It is found that hydrogen plays a critical role in determining the final CNT structure through controlling catalyst crystal phase and morphology. At low hydrogen concentrations in the plasma iron catalysts are converted to Fe3C, from which high-quality CNTs grow; however, catalyst particles remain as pure iron when hydrogen is in abundance, and produce highly defective CNTs with large diameters. The initially faceted and equiaxed catalyst nanocrystals become deformed and are elongated into a teardrop morphology once a tubular CNT structure is formed around the catalyst particles. Although catalyst particles are single crystalline, they exhibit combinations of small-angle (˜1°-3

  8. Physically representative atomistic modeling of atomic-scale friction

    NASA Astrophysics Data System (ADS)

    Dong, Yalin

    Nanotribology is a research field to study friction, adhesion, wear and lubrication occurred between two sliding interfaces at nano scale. This study is motivated by the demanding need of miniaturization mechanical components in Micro Electro Mechanical Systems (MEMS), improvement of durability in magnetic storage system, and other industrial applications. Overcoming tribological failure and finding ways to control friction at small scale have become keys to commercialize MEMS with sliding components as well as to stimulate the technological innovation associated with the development of MEMS. In addition to the industrial applications, such research is also scientifically fascinating because it opens a door to understand macroscopic friction from the most bottom atomic level, and therefore serves as a bridge between science and engineering. This thesis focuses on solid/solid atomic friction and its associated energy dissipation through theoretical analysis, atomistic simulation, transition state theory, and close collaboration with experimentalists. Reduced-order models have many advantages for its simplification and capacity to simulating long-time event. We will apply Prandtl-Tomlinson models and their extensions to interpret dry atomic-scale friction. We begin with the fundamental equations and build on them step-by-step from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. Theoretical analysis, numerical implementation, and predicted physical phenomena are all discussed. In the process, we demonstrate the significant potential for this approach to yield new fundamental understanding of atomic-scale friction. Atomistic modeling can never be overemphasized in the investigation of atomic friction, in which each single atom could play a significant role, but is hard to be captured experimentally. In atomic friction, the

  9. Directing Matter: Toward Atomic-Scale 3D Nanofabrication.

    PubMed

    Jesse, Stephen; Borisevich, Albina Y; Fowlkes, Jason D; Lupini, Andrew R; Rack, Philip D; Unocic, Raymond R; Sumpter, Bobby G; Kalinin, Sergei V; Belianinov, Alex; Ovchinnikova, Olga S

    2016-06-28

    Enabling memristive, neuromorphic, and quantum-based computing as well as efficient mainstream energy storage and conversion technologies requires the next generation of materials customized at the atomic scale. This requires full control of atomic arrangement and bonding in three dimensions. The last two decades witnessed substantial industrial, academic, and government research efforts directed toward this goal through various lithographies and scanning-probe-based methods. These technologies emphasize 2D surface structures, with some limited 3D capability. Recently, a range of focused electron- and ion-based methods have demonstrated compelling alternative pathways to achieving atomically precise manufacturing of 3D structures in solids, liquids, and at interfaces. Electron and ion microscopies offer a platform that can simultaneously observe dynamic and static structures at the nano- and atomic scales and also induce structural rearrangements and chemical transformation. The addition of predictive modeling or rapid image analytics and feedback enables guiding these in a controlled manner. Here, we review the recent results that used focused electron and ion beams to create free-standing nanoscale 3D structures, radiolysis, and the fabrication potential with liquid precursors, epitaxial crystallization of amorphous oxides with atomic layer precision, as well as visualization and control of individual dopant motion within a 3D crystal lattice. These works lay the foundation for approaches to directing nanoscale level architectures and offer a potential roadmap to full 3D atomic control in materials. In this paper, we lay out the gaps that currently constrain the processing range of these platforms, reflect on indirect requirements, such as the integration of large-scale data analysis with theory, and discuss future prospects of these technologies. PMID:27183171

  10. Directing Matter: Toward Atomic-Scale 3D Nanofabrication

    DOE PAGESBeta

    Jesse, Stephen; Borisevich, Albina Y.; Fowlkes, Jason D.; Lupini, Andrew R.; Rack, Philip D.; Unocic, Raymond R.; Sumpter, Bobby G.; Kalinin, Sergei V.; Belianinov, Alex; Ovchinnikova, Olga S.

    2016-05-16

    Here we report that enabling memristive, neuromorphic, and quantum based computing as well as efficient mainstream energy storage and conversion technologies requires next generation of materials customized at the atomic scale. This requires full control of atomic arrangement and bonding in three dimensions. The last two decades witnessed substantial industrial, academic, and government research efforts directed towards this goal through various lithographies and scanning probe based methods. These technologies emphasize 2D surface structures, with some limited 3D capability. Recently, a range of focused electron and ion based methods have demonstrated compelling alternative pathways to achieving atomically precise manufacturing of 3Dmore » structures in solids, liquids, and at interfaces. Electron and ion microscopies offer a platform that can simultaneously observe dynamic and static structures at the nano and atomic scales, and also induce structural rearrangements and chemical transformation. The addition of predictive modeling or rapid image analytics and feedback enables guiding these in a controlled manner. Here, we review the recent results that used focused electron and ion beams to create free-standing nanoscale 3D structures, radiolysis and the fabrication potential with liquid precursors, epitaxial crystallization of amorphous oxides with atomic layer precision, as well as visualization and control of individual dopant motion within a 3D crystal lattice. These works lay the foundation for new approaches to directing nanoscale level architectures and offer a potential roadmap to full 3D atomic control in materials. Lastly, in this perspective we lay out the gaps that currently constrain the processing range of these platforms, reflect on indirect requirements, such as the integration of large scale data analysis with theory, and discuss future prospects of these technologies.« less

  11. Directing Matter: Towards Atomic Scale 3D Nanofabrication

    DOE PAGESBeta

    Jesse, Stephen; Borisevich, Albina Y; Fowlkes, Jason Davidson; Lupini, Andrew R; Rack, Philip D; Unocic, Raymond R; Sumpter, Bobby G; Kalinin, Sergei V; Ovchinnikova, Olga S

    2016-01-01

    Enabling memristive, neuromorphic, and quantum based computing as well as efficient mainstream energy storage and conversion technologies requires next generation of materials customized at the atomic scale. This requires full control of atomic arrangement and bonding in three dimensions. The last two decades witnessed substantial industrial, academic, and government research efforts directed towards this goal through various lithographies and scanning probe based methods. These technologies emphasize 2D surface structures, with some limited 3D capability. Recently, a range of focused electron and ion based methods have demonstrated compelling alternative pathways to achieving atomically precise manufacturing of 3D structures in solids, liquids,more » and at interfaces. Electron and ion microscopies offer a platform that can simultaneously observe dynamic and static structures at the nano and atomic scales, and also induce structural rearrangements and chemical transformation. The addition of predictive modeling or rapid image analytics and feedback enables guiding these in a controlled manner. Here, we review the recent results that used focused electron and ion beams to create free-standing nanoscale 3D structures, radiolysis and the fabrication potential with liquid precursors, epitaxial crystallization of amorphous oxides with atomic layer precision, as well as visualization and control of individual dopant motion within a 3D crystal lattice. These works lay the foundation for new approaches to directing nanoscale level architectures and offer a potential roadmap to full 3D atomic control in materials. In this perspective we lay out the gaps that currently constrain the processing range of these platforms, reflect on indirect requirements, such as the integration of large scale data analysis with theory, and discuss future prospects of these technologies.« less

  12. Atomic-Scale Sliding Friction on Graphene in Water.

    PubMed

    Vilhena, J G; Pimentel, Carlos; Pedraz, Patricia; Luo, Feng; Serena, Pedro A; Pina, Carlos M; Gnecco, Enrico; Pérez, Rubén

    2016-04-26

    The sliding of a sharp nanotip on graphene completely immersed in water is investigated by molecular dynamics (MD) and atomic force microscopy. MD simulations predict that the atomic-scale stick-slip is almost identical to that found in ultrahigh vacuum. Furthermore, they show that water plays a purely stochastic role in sliding (solid-to-solid) friction. These observations are substantiated by friction measurements on graphene grown on Cu and Ni, where, oppositely of the operation in air, lattice resolution is readily achieved. Our results promote friction force microscopy in water as a robust alternative to ultra-high-vacuum measurements. PMID:26982997

  13. The chip-scale atomic clock : prototype evaluation.

    SciTech Connect

    Mescher, Mark; Varghese, Mathew; Lutwak, Robert; Serkland, Darwin Keith; Tepolt, Gary; Geib, Kent Martin; Leblanc, John; Peake, Gregory Merwin; Rashid, Ahmed

    2007-12-01

    The authors have developed a chip-scale atomic clock (CSAC) for applications requiring atomic timing accuracy in portable battery-powered applications. At PTTI/FCS 2005, they reported on the demonstration of a prototype CSAC, with an overall size of 10 cm{sup 3}, power consumption > 150 mW, and short-term stability sy(t) < 1 x 10-9t-1/2. Since that report, they have completed the development of the CSAC, including provision for autonomous lock acquisition and a calibrated output at 10.0 MHz, in addition to modifications to the physics package and system architecture to improve performance and manufacturability.

  14. Atomic scale investigation of silicon nanowires and nanoclusters

    PubMed Central

    2011-01-01

    In this study, we have performed nanoscale characterization of Si-clusters and Si-nanowires with a laser-assisted tomographic atom probe. Intrinsic and p-type silicon nanowires (SiNWs) are elaborated by chemical vapor deposition method using gold as catalyst, silane as silicon precursor, and diborane as dopant reactant. The concentration and distribution of impurity (gold) and dopant (boron) in SiNW are investigated and discussed. Silicon nanoclusters are produced by thermal annealing of silicon-rich silicon oxide and silica multilayers. In this process, atom probe tomography (APT) provides accurate information on the silicon nanoparticles and the chemistry of the nanolayers. PMID:21711788

  15. Energy Scaling of Cold Atom-Atom-Ion Three-Body Recombination.

    PubMed

    Krükow, Artjom; Mohammadi, Amir; Härter, Arne; Denschlag, Johannes Hecker; Pérez-Ríos, Jesús; Greene, Chris H

    2016-05-13

    We study three-body recombination of Ba^{+}+Rb+Rb in the mK regime where a single ^{138}Ba^{+} ion in a Paul trap is immersed into a cloud of ultracold ^{87}Rb atoms. We measure the energy dependence of the three-body rate coefficient k_{3} and compare the results to the theoretical prediction, k_{3}∝E_{col}^{-3/4}, where E_{col} is the collision energy. We find agreement if we assume that the nonthermal ion energy distribution is determined by at least two different micromotion induced energy scales. Furthermore, using classical trajectory calculations we predict how the median binding energy of the formed molecules scales with the collision energy. Our studies give new insights into the kinetics of an ion immersed in an ultracold atom cloud and yield important prospects for atom-ion experiments targeting the s-wave regime. PMID:27232021

  16. Energy Scaling of Cold Atom-Atom-Ion Three-Body Recombination

    NASA Astrophysics Data System (ADS)

    Krükow, Artjom; Mohammadi, Amir; Härter, Arne; Denschlag, Johannes Hecker; Pérez-Ríos, Jesús; Greene, Chris H.

    2016-05-01

    We study three-body recombination of Ba++Rb +Rb in the mK regime where a single 138Ba+ ion in a Paul trap is immersed into a cloud of ultracold 87Rb atoms. We measure the energy dependence of the three-body rate coefficient k3 and compare the results to the theoretical prediction, k3∝Ecol-3 /4, where Ecol is the collision energy. We find agreement if we assume that the nonthermal ion energy distribution is determined by at least two different micromotion induced energy scales. Furthermore, using classical trajectory calculations we predict how the median binding energy of the formed molecules scales with the collision energy. Our studies give new insights into the kinetics of an ion immersed in an ultracold atom cloud and yield important prospects for atom-ion experiments targeting the s -wave regime.

  17. An ignition key for atomic-scale engines.

    PubMed

    Dundas, Daniel; Cunningham, Brian; Buchanan, Claire; Terasawa, Asako; Paxton, Anthony T; Todorov, Tchavdar N

    2012-10-10

    A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational atomic motion with a large gain in kinetic energy. The activation exploits sharp features in the electronic structure, and constitutes, in effect, an ignition key for atomic-scale motors. A controlling factor for the effect is the non-equilibrium dynamical response matrix for small-amplitude atomic motion under current. This matrix can be found from the steady-state electronic structure by a simpler static calculation, providing a way to detect the likely appearance, or otherwise, of non-conservative dynamics, in advance of real-time modelling. PMID:22987859

  18. Proteoglycans and their heterogeneous glycosaminoglycans at the atomic scale

    PubMed Central

    Sattelle, Benedict M.; Shakeri, Javad; Cliff, Matthew J.; Almond, Andrew

    2015-01-01

    Proteoglycan spatiotemporal organization underpins extracellular matrix biology but atomic scale glimpses of this microarchitecture are obscured by glycosaminoglycan size and complexity. To overcome this, multi-microsecond aqueous simulations of chondroitin and dermatan sulfates were abstracted into a prior coarse-grained model, which was extended to heterogeneous glycosaminoglycans and small leucine-rich proteoglycans. Exploration of relationships between sequence and shape led to hypotheses that proteoglycan size is dependent on glycosaminoglycan unit composition but independent of sequence permutation. Uronic acid conformational equilibria were modulated by adjacent hexosamine sulfonation and iduronic acid increased glycosaminoglycan chain volume and rigidity, while glucuronic acid imparted chain plasticity. Consequently, block copolymeric glycosaminoglycans contained microarchitectures capable of multivalent binding to growth factors and collagen, with potential for interactional synergy at greater chain number. The described atomic scale views of proteoglycans and heterogeneous glycosaminoglycans provide structural routes to understanding their fundamental signaling and mechanical biological roles and development of new biomaterials. PMID:25645947

  19. Interface of transition metal oxides at the atomic scale

    NASA Astrophysics Data System (ADS)

    Shang, Tong-Tong; Liu, Xin-Yu; Gu, Lin

    2016-09-01

    Remarkable phenomena arise at well-defined heterostructures, composed of transition metal oxides, which is absent in the bulk counterpart, providing us a paradigm for exploring the various electron correlation effects. The functional properties of such heterostructures have attracted much attention in the microelectronic and renewable energy fields. Exotic and unexpected states of matter could arise from the reconstruction and coupling among lattice, charge, orbital and spin at the interfaces. Aberration-corrected scanning transmission electron microscopy (STEM) is a powerful tool to visualize the lattice structure and electronic structure at the atomic scale. In the present study some novel phenomena of oxide heterostructures at the atomic scale are summarized and pointed out from the perspective of electron microscopy.

  20. Microfabricated chip-scale rubidium plasma light source for miniature atomic clocks.

    PubMed

    Venkatraman, Vinu; Pétremand, Yves; Affolderbach, Christoph; Mileti, Gaetano; de Rooij, Nico F; Shea, Herbert

    2012-03-01

    We present the microfabrication and characterization of a low-power, chip-scale Rb plasma light source, designed for optical pumping in miniature atomic clocks. A dielectric barrier discharge (DBD) configuration is used to ignite a Rb plasma in a micro-fabricated Rb vapor cell on which external indium electrodes were deposited. The device is electrically driven at frequencies between 1 and 36 MHz, and emits 140 μW of stable optical power while coupling less than 6 mW of electrical power to the discharge cell. Optical powers of up to 15 and 9 μW are emitted on the Rb D2 and D1 lines, respectively. Continuous operation of the light source for several weeks has been demonstrated, showing its capacity to maintain stable optical excitation of Rb atoms in chip-scale double-resonance atomic clocks. PMID:22481778

  1. Dynamic In-Situ Experimentation on Nanomaterials at the Atomic Scale.

    PubMed

    Xu, Tao; Sun, Litao

    2015-07-15

    With the development of in situ techniques inside transmission electron microscopes (TEMs), external fields and probes can be applied to the specimen. This development transforms the TEM specimen chamber into a nanolab, in which reactions, structures, and properties can be activated or altered at the nanoscale, and all processes can be simultaneously recorded in real time with atomic resolution. Consequently, the capabilities of TEM are extended beyond static structural characterization to the dynamic observation of the changes in specimen structures or properties in response to environmental stimuli. This extension introduces new possibilities for understanding the relationships between structures, unique properties, and functions of nanomaterials at the atomic scale. Based on the idea of setting up a nanolab inside a TEM, tactics for design of in situ experiments inside the machine, as well as corresponding examples in nanomaterial research, including in situ growth, nanofabrication with atomic precision, in situ property characterization, and nanodevice construction are presented. PMID:25703228

  2. Characterizing Soil Cracking at the Field Scale

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Physical characterization of the soil cracking has always been a major challenge in scaling soil water interaction to the field level. This scaling would allow for the soil water flow in the field to be modeled in two distinct pools: across the soil matrix and in preferential flows thus tackling maj...

  3. Nano Scale Mechanical Analysis of Biomaterials Using Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Dutta, Diganta

    The atomic force microscope (AFM) is a probe-based microscope that uses nanoscale and structural imaging where high resolution is desired. AFM has also been used in mechanical, electrical, and thermal engineering applications. This unique technique provides vital local material properties like the modulus of elasticity, hardness, surface potential, Hamaker constant, and the surface charge density from force versus displacement curve. Therefore, AFM was used to measure both the diameter and mechanical properties of the collagen nanostraws in human costal cartilage. Human costal cartilage forms a bridge between the sternum and bony ribs. The chest wall of some humans is deformed due to defective costal cartilage. However, costal cartilage is less studied compared to load bearing cartilage. Results show that there is a difference between chemical fixation and non-chemical fixation treatments. Our findings imply that the patients' chest wall is mechanically weak and protein deposition is abnormal. This may impact the nanostraws' ability to facilitate fluid flow between the ribs and the sternum. At present, AFM is the only tool for imaging cells' ultra-structure at the nanometer scale because cells are not homogeneous. The first layer of the cell is called the cell membrane, and the layer under it is made of the cytoskeleton. Cancerous cells are different from normal cells in term of cell growth, mechanical properties, and ultra-structure. Here, force is measured with very high sensitivity and this is accomplished with highly sensitive probes such as a nano-probe. We performed experiments to determine ultra-structural differences that emerge when such cancerous cells are subject to treatments such as with drugs and electric pulses. Jurkat cells are cancerous cells. These cells were pulsed at different conditions. Pulsed and non-pulsed Jurkat cell ultra-structures were investigated at the nano meter scale using AFM. Jurkat cell mechanical properties were measured under

  4. Bohr model and dimensional scaling analysis of atoms and molecules

    NASA Astrophysics Data System (ADS)

    Svidzinsky, Anatoly; Chen, Goong; Chin, Siu; Kim, Moochan; Ma, Dongxia; Murawski, Robert; Sergeev, Alexei; Scully, Marlan; Herschbach, Dudley

    It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails when applied to few electron systems, such as the H2 molecule. Here we review recent developments of the Bohr model that connect it with dimensional scaling procedures adapted from quantum chromodynamics. This approach treats electrons as point particles whose positions are determined by optimizing an algebraic energy function derived from the large-dimension limit of the Schrödinger equation. The calculations required are simple yet yield useful accuracy for molecular potential curves and bring out appealing heuristic aspects. We first examine the ground electronic states of H2, HeH, He2, LiH, BeH and Li2. Even a rudimentary Bohr model, employing interpolation between large and small internuclear distances, gives good agreement with potential curves obtained from conventional quantum mechanics. An amended Bohr version, augmented by constraints derived from Heitler-London or Hund-Mulliken results, dispenses with interpolation and gives substantial improvement for H2 and H3. The relation to D-scaling is emphasized. A key factor is the angular dependence of the Jacobian volume element, which competes with interelectron repulsion. Another version, incorporating principal quantum numbers in the D-scaling transformation, extends the Bohr model to excited S states of multielectron atoms. We also discuss kindred Bohr-style applications of D-scaling to the H atom subjected to superstrong magnetic fields or to atomic anions subjected to high frequency, superintense laser fields. In conclusion, we note correspondences to the prequantum bonding models of Lewis and Langmuir and to the later resonance theory of Pauling, and discuss prospects for joining D-scaling with other methods to extend its utility and scope.

  5. Molecular dynamics simulation investigations of atomic-scale wear

    NASA Astrophysics Data System (ADS)

    Shao, Yuchong; Falk, Michael

    2013-03-01

    Frictional running-in and material transfer in wear take place at the micro- and nano-scale but the fundamental physics remain poorly understood. Here we intend to investigate wear and running-in phenomena in silicon based materials, which are widely utilized in micro/nano electromechanical systems(MEMS/NEMS). We use an atomic force microscopy (AFM) model composed of a crystalline silicon tip and substrate coated with native oxide layers. Molecular dynamics simulation has been performed over a range of temperatures, external loads and slip rates. Results show that adhesive wear takes place across the interface in an atom-by-atom fashion which remodels the tip leading to a final steady state. We quantify the rate of material transfer as a function of the coverage of non-bridging oxygen (NBO) atoms, which has a pronounced change of the system's tribological and wear behaviors. A constitutive rate and state model is proposed to predict the evolution of frictional strength and wear. This work is supported by the National Science Foundation under Award No. 0926111.

  6. Atomic-scale electrochemistry on the surface of a manganite

    DOE PAGESBeta

    Vasudevan, Rama K.; Tselev, Alexander; Baddorf, Arthur P.; Kalinin, Sergei V.

    2015-04-09

    The doped manganese oxides (manganites) have been widely studied for their colossal magnetoresistive effects, for potential applications in oxide spintronics, electroforming in resistive switching devices, and are materials of choice as cathodes in modern solid oxide fuel cells. However, little experimental knowledge of the dynamics of the surfaces of perovskite manganites at the atomic scale exists. Here, through in-situ scanning tunnelling microscopy (STM), we demonstrate atomic resolution on samples of La0.625Ca0.375MnO3 grown on (001) SrTiO3 by pulsed laser deposition (PLD). Furthermore, by applying triangular DC waveforms of increasing amplitude to the STM tip, and measuring the tunnelling current, we demonstratemore » the ability to both perform and monitor surface electrochemical processes at the atomic level, including, for the first time in a manganite, formation of single and multiple oxygen vacancies, disruption of the overlying manganite layers, and removal and deposition of individual atomic units or clusters. Our work paves the way for better understanding of surface oxygen reactions in these systems.« less

  7. Atomic-scale electrochemistry on the surface of a manganite

    SciTech Connect

    Vasudevan, Rama K.; Tselev, Alexander; Baddorf, Arthur P.; Kalinin, Sergei V.

    2015-04-09

    The doped manganese oxides (manganites) have been widely studied for their colossal magnetoresistive effects, for potential applications in oxide spintronics, electroforming in resistive switching devices, and are materials of choice as cathodes in modern solid oxide fuel cells. However, little experimental knowledge of the dynamics of the surfaces of perovskite manganites at the atomic scale exists. Here, through in-situ scanning tunnelling microscopy (STM), we demonstrate atomic resolution on samples of La0.625Ca0.375MnO3 grown on (001) SrTiO3 by pulsed laser deposition (PLD). Furthermore, by applying triangular DC waveforms of increasing amplitude to the STM tip, and measuring the tunnelling current, we demonstrate the ability to both perform and monitor surface electrochemical processes at the atomic level, including, for the first time in a manganite, formation of single and multiple oxygen vacancies, disruption of the overlying manganite layers, and removal and deposition of individual atomic units or clusters. Our work paves the way for better understanding of surface oxygen reactions in these systems.

  8. MISSE Scattered Atomic Oxygen Characterization Experiment

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.; deGroh, Kim K.; Miller, Sharon K.

    2006-01-01

    An experiment designed to measure the atomic oxygen (AO) erosion profile of scattered AO was exposed to Low Earth Orbital (LEO) AO for almost four years as part of the Materials International Space Station Experiment 1 and 2 (MISSE 1 and 2). The experiment was flown in MISSE Passive Experiment Carrier 2 (PEC 2), Tray 1, attached to the exterior of the International Space Station (ISS) Quest Airlock. The experiment consisted of an aperture disk lid of Kapton H (DuPont) polyimide coated on the space exposed surface with a thin AO durable silicon dioxide film. The aperture lid had a small hole in its center to allow AO to enter into a chamber and impact a base disk of aluminum. The AO that scattered from the aluminum base could react with the under side of the aperture lid which was coated sporadically with microscopic sodium chloride particles. Scattered AO erosion can occur to materials within a spacecraft that are protected from direct AO attack but because of apertures in the spacecraft the AO can attack the interior materials after scattering. The erosion of the underside of the Kapton lid was sufficient to be able to use profilometry to measure the height of the buttes that remained after washing off the salt particles. The erosion pattern indicated that peak flux of scattered AO occurred at and angle of approximately 45 from the incoming normal incidence on the aluminum base unlike the erosion pattern predicted for scattering based on Monte Carlo computational predictions for AO scattering from Kapton H polyimide. The effective erosion yield for the scattered AO was found to be a factor of 0.214 of that for direct impingement on Kapton H polyimide.

  9. pH in atomic scale simulations of electrochemical interfaces.

    PubMed

    Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan; Tripković, Vladimir; Björketun, Mårten E

    2013-07-01

    Electrochemical reaction rates can strongly depend on pH, and there is increasing interest in electrocatalysis in alkaline solution. To date, no method has been devised to address pH in atomic scale simulations. We present a simple method to determine the atomic structure of the metal|solution interface at a given pH and electrode potential. Using Pt(111)|water as an example, we show the effect of pH on the interfacial structure, and discuss its impact on reaction energies and barriers. This method paves the way for ab initio studies of pH effects on the structure and electrocatalytic activity of electrochemical interfaces. PMID:23703376

  10. Atomic-scale theoretical investigations of compound semiconductor surfaces

    NASA Astrophysics Data System (ADS)

    Srivastava, G. P.

    2005-05-01

    Atomic-scale theoretical investigations of clean and covered low-index surfaces of compound semiconductors are presented. Particular emphasis is laid on the role of the electron counting rule (ECR) in governing plausible surface reconstructions. Trends are presented for the characeristic tilt of the topmost atomic layer and the highest localised phonon mode on nonpolar III-V(1 1 0) surfaces, including III-nitride compounds. Reconstructions and electronic properties of polar surfaces are explained in terms of dimer formation on (0 0 1), and trimer and/or chain formation on (1 1 1) faces. It is pointed out that some surface reconstructions stabilise as a result of a balance between the ECR and minimization of adsorbate-induced local distortion. This is demonstrated for the long-range ordered reconstruction on the Sb:GaAs(1 1 1)B surface.

  11. Magnetoencephalography with a chip-scale atomic magnetometer

    PubMed Central

    Sander, T. H.; Preusser, J.; Mhaskar, R.; Kitching, J.; Trahms, L.; Knappe, S.

    2012-01-01

    We report on the measurement of somatosensory-evoked and spontaneous magnetoencephalography (MEG) signals with a chip-scale atomic magnetometer (CSAM) based on optical spectroscopy of alkali atoms. The uncooled, fiber-coupled CSAM has a sensitive volume of 0.77 mm3 inside a sensor head of volume 1 cm3 and enabled convenient handling, similar to an electroencephalography (EEG) electrode. When positioned over O1 of a healthy human subject, α-oscillations were observed in the component of the magnetic field perpendicular to the scalp surface. Furthermore, by stimulation at the right wrist of the subject, somatosensory-evoked fields were measured with the sensors placed over C3. Higher noise levels of the CSAM were partly compensated by higher signal amplitudes due to the shorter distance between CSAM and scalp. PMID:22567591

  12. Compositional characterization of atomic layer deposited alumina

    SciTech Connect

    Philip, Anu; Thomas, Subin; Kumar, K. Rajeev

    2014-01-28

    As the microelectronic industry demands feature size in the order of few and sub nanometer regime, the film composition and other film properties become critical issues and ALD has emerged as the choice of industry. Aluminum oxide is a material with wide applications in electronic and optoelectronic devices and protective and ion barrier layers. Al{sub 2}O{sub 3} is an excellent dielectric because of its large band gap (8.7eV), large band offsets with silicon. We have deposited thin layers of alumina on silicon wafer (p-type) for gate dielectric applications by ALD technique and compositional characterizations of the deposited thin films were done using EDS, XPS and FTIR spectra.

  13. Method for large-scale fabrication of atomic-scale structures on material surfaces using surface vacancies

    DOEpatents

    Lim, Chong Wee; Ohmori, Kenji; Petrov, Ivan Georgiev; Greene, Joseph E.

    2004-07-13

    A method for forming atomic-scale structures on a surface of a substrate on a large-scale includes creating a predetermined amount of surface vacancies on the surface of the substrate by removing an amount of atoms on the surface of the material corresponding to the predetermined amount of the surface vacancies. Once the surface vacancies have been created, atoms of a desired structure material are deposited on the surface of the substrate to enable the surface vacancies and the atoms of the structure material to interact. The interaction causes the atoms of the structure material to form the atomic-scale structures.

  14. Tuning magnetotransport in a compensated semimetal at the atomic scale

    PubMed Central

    Wang, Lin; Gutiérrez-Lezama, Ignacio; Barreteau, Céline; Ubrig, Nicolas; Giannini, Enrico; Morpurgo, Alberto F.

    2015-01-01

    Either in bulk form, or in atomically thin crystals, layered transition metal dichalcogenides continuously reveal new phenomena. The latest example is 1T'-WTe2, a semimetal found to exhibit the largest known magnetoresistance in the bulk, and predicted to become a topological insulator in strained monolayers. Here we show that reducing the thickness through exfoliation enables the electronic properties of WTe2 to be tuned, which allows us to identify the mechanisms responsible for the observed magnetotransport down to the atomic scale. The longitudinal resistance and the unconventional magnetic field dependence of the Hall resistance are reproduced quantitatively by a classical two-band model for crystals as thin as six monolayers, whereas a crossover to an Anderson insulator occurs for thinner crystals. Besides establishing the origin of the magnetoresistance of WTe2, our results represent a complete validation of the classical theory for two-band electron-hole transport, and indicate that atomically thin WTe2 layers remain gapless semimetals. PMID:26600289

  15. Tuning magnetotransport in a compensated semimetal at the atomic scale

    NASA Astrophysics Data System (ADS)

    Wang, Lin; Gutiérrez-Lezama, Ignacio; Barreteau, Céline; Ubrig, Nicolas; Giannini, Enrico; Morpurgo, Alberto F.

    2015-11-01

    Either in bulk form, or in atomically thin crystals, layered transition metal dichalcogenides continuously reveal new phenomena. The latest example is 1T'-WTe2, a semimetal found to exhibit the largest known magnetoresistance in the bulk, and predicted to become a topological insulator in strained monolayers. Here we show that reducing the thickness through exfoliation enables the electronic properties of WTe2 to be tuned, which allows us to identify the mechanisms responsible for the observed magnetotransport down to the atomic scale. The longitudinal resistance and the unconventional magnetic field dependence of the Hall resistance are reproduced quantitatively by a classical two-band model for crystals as thin as six monolayers, whereas a crossover to an Anderson insulator occurs for thinner crystals. Besides establishing the origin of the magnetoresistance of WTe2, our results represent a complete validation of the classical theory for two-band electron-hole transport, and indicate that atomically thin WTe2 layers remain gapless semimetals.

  16. Tuning magnetotransport in a compensated semimetal at the atomic scale.

    PubMed

    Wang, Lin; Gutiérrez-Lezama, Ignacio; Barreteau, Céline; Ubrig, Nicolas; Giannini, Enrico; Morpurgo, Alberto F

    2015-01-01

    Either in bulk form, or in atomically thin crystals, layered transition metal dichalcogenides continuously reveal new phenomena. The latest example is 1T'-WTe2, a semimetal found to exhibit the largest known magnetoresistance in the bulk, and predicted to become a topological insulator in strained monolayers. Here we show that reducing the thickness through exfoliation enables the electronic properties of WTe2 to be tuned, which allows us to identify the mechanisms responsible for the observed magnetotransport down to the atomic scale. The longitudinal resistance and the unconventional magnetic field dependence of the Hall resistance are reproduced quantitatively by a classical two-band model for crystals as thin as six monolayers, whereas a crossover to an Anderson insulator occurs for thinner crystals. Besides establishing the origin of the magnetoresistance of WTe2, our results represent a complete validation of the classical theory for two-band electron-hole transport, and indicate that atomically thin WTe2 layers remain gapless semimetals. PMID:26600289

  17. The Atomic scale structure of liquid metal-electrolyte interfaces

    NASA Astrophysics Data System (ADS)

    Murphy, B. M.; Festersen, S.; Magnussen, O. M.

    2016-07-01

    Electrochemical interfaces between immiscible liquids have lately received renewed interest, both for gaining fundamental insight as well as for applications in nanomaterial synthesis. In this feature article we demonstrate that the atomic scale structure of these previously inaccessible interfaces nowadays can be explored by in situ synchrotron based X-ray scattering techniques. Exemplary studies of a prototypical electrochemical system - a liquid mercury electrode in pure NaCl solution - reveal that the liquid metal is terminated by a well-defined atomic layer. This layering decays on length scales of 0.5 nm into the Hg bulk and displays a potential and temperature dependent behaviour that can be explained by electrocapillary effects and contributions of the electronic charge distribution on the electrode. In similar studies of nanomaterial growth, performed for the electrochemical deposition of PbFBr, a complex nucleation and growth behaviour is found, involving a crystalline precursor layer prior to the 3D crystal growth. Operando X-ray scattering measurements provide detailed data on the processes of nanoscale film formation.

  18. The Atomic scale structure of liquid metal-electrolyte interfaces.

    PubMed

    Murphy, B M; Festersen, S; Magnussen, O M

    2016-08-01

    Electrochemical interfaces between immiscible liquids have lately received renewed interest, both for gaining fundamental insight as well as for applications in nanomaterial synthesis. In this feature article we demonstrate that the atomic scale structure of these previously inaccessible interfaces nowadays can be explored by in situ synchrotron based X-ray scattering techniques. Exemplary studies of a prototypical electrochemical system - a liquid mercury electrode in pure NaCl solution - reveal that the liquid metal is terminated by a well-defined atomic layer. This layering decays on length scales of 0.5 nm into the Hg bulk and displays a potential and temperature dependent behaviour that can be explained by electrocapillary effects and contributions of the electronic charge distribution on the electrode. In similar studies of nanomaterial growth, performed for the electrochemical deposition of PbFBr, a complex nucleation and growth behaviour is found, involving a crystalline precursor layer prior to the 3D crystal growth. Operando X-ray scattering measurements provide detailed data on the processes of nanoscale film formation. PMID:27301317

  19. EON: software for long time simulations of atomic scale systems

    NASA Astrophysics Data System (ADS)

    Chill, Samuel T.; Welborn, Matthew; Terrell, Rye; Zhang, Liang; Berthet, Jean-Claude; Pedersen, Andreas; Jónsson, Hannes; Henkelman, Graeme

    2014-07-01

    The EON software is designed for simulations of the state-to-state evolution of atomic scale systems over timescales greatly exceeding that of direct classical dynamics. States are defined as collections of atomic configurations from which a minimization of the potential energy gives the same inherent structure. The time evolution is assumed to be governed by rare events, where transitions between states are uncorrelated and infrequent compared with the timescale of atomic vibrations. Several methods for calculating the state-to-state evolution have been implemented in EON, including parallel replica dynamics, hyperdynamics and adaptive kinetic Monte Carlo. Global optimization methods, including simulated annealing, basin hopping and minima hopping are also implemented. The software has a client/server architecture where the computationally intensive evaluations of the interatomic interactions are calculated on the client-side and the state-to-state evolution is managed by the server. The client supports optimization for different computer architectures to maximize computational efficiency. The server is written in Python so that developers have access to the high-level functionality without delving into the computationally intensive components. Communication between the server and clients is abstracted so that calculations can be deployed on a single machine, clusters using a queuing system, large parallel computers using a message passing interface, or within a distributed computing environment. A generic interface to the evaluation of the interatomic interactions is defined so that empirical potentials, such as in LAMMPS, and density functional theory as implemented in VASP and GPAW can be used interchangeably. Examples are given to demonstrate the range of systems that can be modeled, including surface diffusion and island ripening of adsorbed atoms on metal surfaces, molecular diffusion on the surface of ice and global structural optimization of nanoparticles.

  20. Surface microstructure of bitumen characterized by atomic force microscopy.

    PubMed

    Yu, Xiaokong; Burnham, Nancy A; Tao, Mingjiang

    2015-04-01

    Bitumen, also called asphalt binder, plays important roles in many industrial applications. It is used as the primary binding agent in asphalt concrete, as a key component in damping systems such as rubber, and as an indispensable additive in paint and ink. Consisting of a large number of hydrocarbons of different sizes and polarities, together with heteroatoms and traces of metals, bitumen displays rich surface microstructures that affect its rheological properties. This paper reviews the current understanding of bitumen's surface microstructures characterized by Atomic Force Microscopy (AFM). Microstructures of bitumen develop to different forms depending on crude oil source, thermal history, and sample preparation method. While some bitumens display surface microstructures with fine domains, flake-like domains, and dendrite structuring, 'bee-structures' with wavy patterns several micrometers in diameter and tens of nanometers in height are commonly seen in other binders. Controversy exists regarding the chemical origin of the 'bee-structures', which has been related to the asphaltene fraction, the metal content, or the crystallizing waxes in bitumen. The rich chemistry of bitumen can result in complicated intermolecular associations such as coprecipitation of wax and metalloporphyrins in asphaltenes. Therefore, it is the molecular interactions among the different chemical components in bitumen, rather than a single chemical fraction, that are responsible for the evolution of bitumen's diverse microstructures, including the 'bee-structures'. Mechanisms such as curvature elasticity and surface wrinkling that explain the rippled structures observed in polymer crystals might be responsible for the formation of 'bee-structures' in bitumen. Despite the progress made on morphological characterization of bitumen using AFM, the fundamental question whether the microstructures observed on bitumen surfaces represent its bulk structure remains to be addressed. In addition

  1. Atomic characterization of Au clusters in vapor-liquid-solid grown silicon nanowires

    SciTech Connect

    Chen, Wanghua; Roca i Cabarrocas, Pere; Pareige, Philippe; Castro, Celia; Xu, Tao; Grandidier, Bruno; Stiévenard, Didier

    2015-09-14

    By correlating atom probe tomography with other conventional microscope techniques (scanning electron microscope, scanning transmission electron microscope, and scanning tunneling microscopy), the distribution and composition of Au clusters in individual vapor-liquid-solid grown Si nanowires is investigated. Taking advantage of the characteristics of atom probe tomography, we have developed a sample preparation method by inclining the sample at certain angle to characterize the nanowire sidewall without using focused ion beam. With three-dimensional atomic scale reconstruction, we provide direct evidence of Au clusters tending to remain on the nanowire sidewall rather than being incorporated into the Si nanowires. Based on the composition measurement of Au clusters (28% ± 1%), we have demonstrated the supersaturation of Si atoms in Au clusters, which supports the hypothesis that Au clusters are formed simultaneously during nanowire growth rather than during the cooling process.

  2. Geochemical Proxy Distribution at the Atomic-Scale: Atom Probe Tomography of Foraminiferal Calcite

    NASA Astrophysics Data System (ADS)

    Branson, O.; Perea, D. E.; Winters, M. A.; Fehrenbacher, J. S.; Russell, A. D.; Spero, H. J.; Gagnon, A. C.

    2014-12-01

    Biomineral composition reflects a complex interplay between minute-scale biological control, mineral growth processes, and the influence of environmental conditions. For this reason, the mechanisms responsible for the formation of these minerals, as well as the incorporation of trace elements during biomineral growth, are poorly understood. Potential mechanisms governing the production and composition of biominerals can be organized into two distinct groups: a) biological mechanisms controlling the calcifying environment and b) mineral growth processes from this controlled environment. Despite significant advances in both these areas, critical gaps remain in our understanding of biomineral production and geochemical tracer incorporation. We are adapting Atom Probe Tomography (APT), a technique that maps the arrangement and identity of individual atoms within a bulk material, to analyze foraminiferal calcite for the first time. These data-rich atom-scale chemical maps provide a unique opportunity to deconvolve the effects of biological and crystal growth processes in the incorporation of geochemical tracers. Our first experiments have examined the influence of the biological-mineral interface on geochemical proxy element incorporation. Preliminary measurements show that (1) we can successfully map impurities in calcite biominerals, while also distinguishing between mineral and organic zones, overcoming a major technical hurdle; and (2) that elements like sodium appear to be recruited to the organic-mineral interface. The high-resolution chemical data from the APT will further allow us to investigate the fundamental basis for geochemical proxy behavior. For example, we can determine for a certain set of conditions whether the substitution of trace elements into the calcite follows ideal solid-solution behavior, as tacitly assumed in many geochemical proxy systems, or is modulated by intra-shell organics, or coupled-substitution interactions. Collectively, the

  3. Mechanics of interaction and atomic-scale wear of amplitude modulation atomic force microscopy probes.

    PubMed

    Vahdat, Vahid; Grierson, David S; Turner, Kevin T; Carpick, Robert W

    2013-04-23

    Wear is one of the main factors that hinders the performance of probes for atomic force microscopy (AFM), including for the widely used amplitude modulation (AM-AFM) mode. Unfortunately, a comprehensive scientific understanding of nanoscale wear is lacking. We have developed a protocol for conducting consistent and quantitative AM-AFM wear experiments. The protocol involves controlling the tip-sample interaction regime during AM-AFM scanning, determining the tip-sample contact geometry, calculating the peak repulsive force and normal stress over the course of the wear test, and quantifying the wear volume using high-resolution transmission electron microscopy imaging. The peak repulsive tip-sample interaction force is estimated from a closed-form equation accompanied by an effective tip radius measurement procedure, which combines transmission electron microscopy and blind tip reconstruction. The contact stress is estimated by applying Derjaguin-Müller-Toporov contact mechanics model and also numerically solving a general contact mechanics model recently developed for the adhesive contact of arbitrary axisymmetric punch shapes. We discuss the important role that the assumed tip shape geometry plays in calculating both the interaction forces and the contact stresses. Contact stresses are significantly affected by the tip geometry while the peak repulsive force is mainly determined by experimentally controlled parameters, specifically, the free oscillation amplitude and amplitude ratio. The applicability of this protocol is demonstrated experimentally by assessing the performance of diamond-like carbon-coated and silicon-nitride-coated silicon probes scanned over ultrananocrystalline diamond substrates in repulsive mode AM-AFM. There is no sign of fracture or plastic deformation in the case of diamond-like carbon; wear could be characterized as a gradual atom-by-atom process. In contrast, silicon nitride wears through removal of the cluster of atoms and plastic

  4. Atomic scale insights on chlorinated gamma-alumina surfaces.

    PubMed

    Digne, Mathieu; Raybaud, Pascal; Sautet, Philippe; Guillaume, Denis; Toulhoat, Hervé

    2008-08-20

    The thermochemistry of chlorinated gamma-alumina surfaces is explored by means of density functional calculations as a function of relevant reaction conditions used in experiments and in high-octane fuel production in the refining industry such as hydrocarbon isomerization and reforming. The role of chlorine as a dope of the Brønsted acidity of gamma-alumina surfaces is investigated at an atomic scale. Combining infrared spectroscopy and density functional theory calculations, the most favorable location of chlorine atoms on the (110), (100) and (111) surfaces of gamma-alumina is found to result either from direct adsorption or from the exchange of basic hydroxyl groups. Moreover, the modification of the hydrogen bond network upon chlorine adsorption is put forward as a key parameter for changing the Brønsted acidity. In a second step, we use a thermodynamic approach based on DFT total energy calculations corrected by the chemical potentials of HCl and H2O to determine the adsorption isotherms of chlorine and the relative surface concentration of hydroxyl groups and chlorine species on the gamma-alumina surfaces. The determination of chlorine content as a function of temperature and partial pressures of H2O and HCl offers new quantitative data required for optimizing the state of the support surface in industrial conditions. The mechanisms of chlorination are also discussed as a function of reaction conditions. PMID:18646849

  5. Atom-scale insights into carbonate organic-mineral interfaces

    NASA Astrophysics Data System (ADS)

    Branson, O.; Perea, D. E.; Spero, H. J.; Winters, M. A.; Gagnon, A.

    2015-12-01

    Biominerals are formed by the complex interaction between guiding biological structures and the kinetics of inorganic mineral growth. Inorganic crystal growth experiments have advanced our understanding of mineral precipitation in the context of biological systems, but the structure and chemistry of the mineralizing interface between these two systems has remained elusive. We have used laser-pulsed Atom Probe Tomography to reveal the first atom-scale 3D view of an organic-mineral interface in calcite produced by the planktic foraminifera Orbulina universa. We observe elevated Na and Mg throughout the organic, and a 9-fold increase in Na in the surface 2 nm of the organic layer, relative to the adjacent calcite. The surface-specificity of this Na maximum suggests that Na may play an integral role in conditioning the organic layer for calcite nucleation. Na could accomplish this by modifying surface hydration or structure, to modify organic-fluid and/or organic-calcite interfacial energies. Our data constitute the first evidence of the role of 'spectator' ions in facilitating biomineralisation, which could be an overlooked but crucial aspect of the initial steps of skeleton formation in calcifying organisms.

  6. Shrinking light to allow forbidden transitions on the atomic scale.

    PubMed

    Rivera, Nicholas; Kaminer, Ido; Zhen, Bo; Joannopoulos, John D; Soljačić, Marin

    2016-07-15

    The diversity of light-matter interactions accessible to a system is limited by the small size of an atom relative to the wavelength of the light it emits, as well as by the small value of the fine-structure constant. We developed a general theory of light-matter interactions with two-dimensional systems supporting plasmons. These plasmons effectively make the fine-structure constant larger and bridge the size gap between atom and light. This theory reveals that conventionally forbidden light-matter interactions--such as extremely high-order multipolar transitions, two-plasmon spontaneous emission, and singlet-triplet phosphorescence processes--can occur on very short time scales comparable to those of conventionally fast transitions. Our findings may lead to new platforms for spectroscopy, sensing, and broadband light generation, a potential testing ground for quantum electrodynamics (QED) in the ultrastrong coupling regime, and the ability to take advantage of the full electronic spectrum of an emitter. PMID:27418505

  7. Shrinking light to allow forbidden transitions on the atomic scale

    NASA Astrophysics Data System (ADS)

    Rivera, Nicholas; Kaminer, Ido; Zhen, Bo; Joannopoulos, John D.; Soljačić, Marin

    2016-07-01

    The diversity of light-matter interactions accessible to a system is limited by the small size of an atom relative to the wavelength of the light it emits, as well as by the small value of the fine-structure constant. We developed a general theory of light-matter interactions with two-dimensional systems supporting plasmons. These plasmons effectively make the fine-structure constant larger and bridge the size gap between atom and light. This theory reveals that conventionally forbidden light-matter interactions—such as extremely high-order multipolar transitions, two-plasmon spontaneous emission, and singlet-triplet phosphorescence processes—can occur on very short time scales comparable to those of conventionally fast transitions. Our findings may lead to new platforms for spectroscopy, sensing, and broadband light generation, a potential testing ground for quantum electrodynamics (QED) in the ultrastrong coupling regime, and the ability to take advantage of the full electronic spectrum of an emitter.

  8. Atomic-scale studies of hydrogenated semiconductor surfaces

    NASA Astrophysics Data System (ADS)

    Mayne, A. J.; Riedel, D.; Comtet, G.; Dujardin, G.

    The adsorption of hydrogen on semiconductors strongly modifies the electronic and chemical properties of the surfaces, whether on the surface or in the sub-surface region. This has been the starting point, in recent years, of many new areas of research and technology. This paper will discuss the properties, at the atomic scale, of hydrogenated semiconductor surfaces studied with scanning tunnelling microscopy (STM) and synchrotron radiation. Four semiconductor surfaces will be described - germanium(1 1 1), silicon(1 0 0), silicon carbide(1 0 0) and diamond(1 0 0). Each surface has its particularities in terms of the physical and electronic structure and in regard to the adsorption of hydrogen. The manipulation of hydrogen on these surfaces by electronic excitation using electrons from the STM tip will be discussed in detail highlighting the excitation mechanisms. The reactivity of these surfaces towards various molecules and semiconductor nanocrystals will be illustrated.

  9. Spin mapping at the nanoscale and atomic scale

    NASA Astrophysics Data System (ADS)

    Wiesendanger, Roland

    2009-10-01

    The direct observation of spin structures with atomic-scale resolution, a long-time dream in condensed matter research, recently became a reality based on the development of spin-sensitive scanning probe methods, such as spin-polarized scanning-tunneling microscopy (SP-STM) and magnetic exchange force microscopy (MExFM). This article reviews the basic principles and methods of SP-STM and MExFM and describes recently achieved milestones in the application of these techniques to metallic and electrically insulating magnetic nanostructures. Discoveries of novel types of magnetic order at the nanoscale are presented as well as challenges for the future, including studies of local spin excitations based on spin-resolved inelastic tunneling spectroscopy and measurements of damping forces in MExFM experiments.

  10. Atomic scale insights into urea-peptide interactions in solution.

    PubMed

    Steinke, Nicola; Gillams, Richard J; Pardo, Luis Carlos; Lorenz, Christian D; McLain, Sylvia E

    2016-02-01

    The mechanism by which proteins are denatured by urea is still not well understood, especially on the atomic scale where these interactions occur in vivo. In this study, the structure of the peptide GPG has been investigated in aqueous urea solutions in order to understand the combination of roles that both urea and water play in protein unfolding. Using a combination of neutron diffraction enhanced by isotopic substitution and computer simulations, it was found, in opposition with previous simulations studies, that urea is preferred over water around polar and charged portions of the peptides. Further, it appears that while urea directly replaces water around the nitrogen groups on GPG that urea and water occupy different positions around the peptide bond carbonyl groups. This suggests that urea may in fact weaken the peptide bond, disrupting the peptide backbone, thus ultimately causing denaturation. PMID:26764567

  11. Atomic scale modelling of hexagonal structured metallic fission product alloys

    PubMed Central

    Middleburgh, S. C.; King, D. M.; Lumpkin, G. R.

    2015-01-01

    Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)—making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperatures. The variation of Mo content was modelled to understand the change in alloy structure and behaviour with fuel burnup (Mo molar content decreases in these alloys as burnup increases). The predicted structures compare extremely well with experimentally ascertained values. Vacancy formation energies and the behaviour of extrinsic defects (including iodine and xenon) in the epsilon phase were also investigated to further understand the impact that the metallic precipitates have on fuel performance. PMID:26064629

  12. The gold/ampicillin interface at the atomic scale.

    PubMed

    Tarrat, N; Benoit, M; Giraud, M; Ponchet, A; Casanove, M J

    2015-09-14

    In the fight against antibiotic resistance, gold nanoparticles (AuNP) with antibiotics grafted on their surfaces have been found to be potent agents. Ampicillin-conjugated AuNPs have been thus reported to overcome highly ampicillin-resistant bacteria. However, the structure at the atomic scale of these hybrid systems remains misunderstood. In this paper, the structure of the interface between an ampicillin molecule AMP and three flat gold facets Au(111), Au(110) and Au(100) has been investigated with numerical simulations (dispersion-corrected DFT). Adsorption energies, bond distances and electron densities indicate that the adsorption of AMP on these facets goes through multiple partially covalent bonding. The stability of the AuNP/AMP nanoconjugates is explained by large adsorption energies and their potential antibacterial activity is discussed on the basis of the constrained spatial orientation of the grafted antibiotic. PMID:26260342

  13. The gold/ampicillin interface at the atomic scale

    NASA Astrophysics Data System (ADS)

    Tarrat, N.; Benoit, M.; Giraud, M.; Ponchet, A.; Casanove, M. J.

    2015-08-01

    In the fight against antibiotic resistance, gold nanoparticles (AuNP) with antibiotics grafted on their surfaces have been found to be potent agents. Ampicillin-conjugated AuNPs have been thus reported to overcome highly ampicillin-resistant bacteria. However, the structure at the atomic scale of these hybrid systems remains misunderstood. In this paper, the structure of the interface between an ampicillin molecule AMP and three flat gold facets Au(111), Au(110) and Au(100) has been investigated with numerical simulations (dispersion-corrected DFT). Adsorption energies, bond distances and electron densities indicate that the adsorption of AMP on these facets goes through multiple partially covalent bonding. The stability of the AuNP/AMP nanoconjugates is explained by large adsorption energies and their potential antibacterial activity is discussed on the basis of the constrained spatial orientation of the grafted antibiotic.In the fight against antibiotic resistance, gold nanoparticles (AuNP) with antibiotics grafted on their surfaces have been found to be potent agents. Ampicillin-conjugated AuNPs have been thus reported to overcome highly ampicillin-resistant bacteria. However, the structure at the atomic scale of these hybrid systems remains misunderstood. In this paper, the structure of the interface between an ampicillin molecule AMP and three flat gold facets Au(111), Au(110) and Au(100) has been investigated with numerical simulations (dispersion-corrected DFT). Adsorption energies, bond distances and electron densities indicate that the adsorption of AMP on these facets goes through multiple partially covalent bonding. The stability of the AuNP/AMP nanoconjugates is explained by large adsorption energies and their potential antibacterial activity is discussed on the basis of the constrained spatial orientation of the grafted antibiotic. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03318g

  14. Scaling Linguistic Characterization of Precipitation Variability

    NASA Astrophysics Data System (ADS)

    Primo, C.; Gutierrez, J. M.

    2003-04-01

    Rainfall variability is influenced by changes in the aggregation of daily rainfall. This problem is of great importance for hydrological, agricultural and ecological applications. Rainfall averages, or accumulations, are widely used as standard climatic parameters. However different aggregation schemes may lead to the same average or accumulated values. In this paper we present a fractal method to characterize different aggregation schemes. The method provides scaling exponents characterizing weekly or monthly rainfall patterns for a given station. To this aim, we establish an analogy with linguistic analysis, considering precipitation as a discrete variable (e.g., rain, no rain). Each weekly, or monthly, symbolic precipitation sequence of observed precipitation is then considered as a "word" (in this case, a binary word) which defines a specific weekly rainfall pattern. Thus, each site defines a "language" characterized by the words observed in that site during a period representative of the climatology. Then, the more variable the observed weekly precipitation sequences, the more complex the obtained language. To characterize these languages, we first applied the Zipf's method obtaining scaling histograms of rank ordered frequencies. However, to obtain significant exponents, the scaling must be maintained some orders of magnitude, requiring long sequences of daily precipitation which are not available at particular stations. Thus this analysis is not suitable for applications involving particular stations (such as regionalization). Then, we introduce an alternative fractal method applicable to data from local stations. The so-called Chaos-Game method uses Iterated Function Systems (IFS) for graphically representing rainfall languages, in a way that complex languages define complex graphical patterns. The box-counting dimension and the entropy of the resulting patterns are used as linguistic parameters to quantitatively characterize the complexity of the patterns

  15. Bohr model and dimensional scaling analysis of atoms and molecules

    NASA Astrophysics Data System (ADS)

    Urtekin, Kerim

    It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails when applied to many-electron systems, such as molecules, and nonhydrogenic atoms. It is the central theme of this dissertation to display with examples and applications the implementation of a simple and successful extension of Bohr's planetary model of the hydrogenic atom, which has recently been developed by an atomic and molecular theory group from Texas A&M University. This "extended" Bohr model, which can be derived from quantum mechanics using the well-known dimentional scaling technique is used to yield potential energy curves of H2 and several more complicated molecules, such as LiH, Li2, BeH, He2 and H3, with accuracies strikingly comparable to those obtained from the more lengthy and rigorous "ab initio" computations, and the added advantage that it provides a rather insightful and pictorial description of how electrons behave to form chemical bonds, a theme not central to "ab initio" quantum chemistry. Further investigation directed to CH, and the four-atom system H4 (with both linear and square configurations), via the interpolated Bohr model, and the constrained Bohr model (with an effective potential), respectively, is reported. The extended model is also used to calculate correlation energies. The model is readily applicable to the study of molecular species in the presence of strong magnetic fields, as is the case in the vicinities of white dwarfs and neutron stars. We find that magnetic field increases the binding energy and decreases the bond length. Finally, an elaborative review of doubly coupled quantum dots for a derivation of the electron exchange energy, a straightforward application of Heitler-London method of quantum molecular chemistry, concludes the dissertation. The highlights of the research are (1) a bridging together of the pre- and post quantum mechanical descriptions of the chemical bond (Bohr-Sommerfeld vs. Heisenberg-Schrodinger), and

  16. Dislocation-stacking fault tetrahedron interaction: what can we learn from atomic scale modelling.

    SciTech Connect

    Osetskiy, Yury N; Stoller, Roger E; Matsukawa, Yoshitaka

    2004-01-01

    The high number density of stacking fault tetrahedra (SFTs) observed in irradiated fcc metals suggests that they should contribute to radiation-induced hardening and, therefore, taken into account when estimating mechanical properties changes of irradiated materials. The central issue is describing the individual interaction between a moving dislocation and an SFT, which is characterized by a very fine size scale, {approx}100 nm. This scale is amenable to both in situ TEM experiments and large-scale atomic modelling. In this paper we present results of an atomistic simulation of dislocation-SFT interactions using molecular dynamics (MD). The results are compared with observations from in situ deformation experiments. It is demonstrated that in some cases the simulations and experimental observations are quite similar, suggesting a reasonable interpretation of experimental observations.

  17. Atomic Scale Predictive Simulation for Silicon Bulk Processing

    NASA Astrophysics Data System (ADS)

    Diaz de La Rubia, Tomas; Caturla, Maria; Johnson, Mark; Zhu, Jing

    1997-08-01

    We have developed a new, atomic-scale process simulator for predictive modeling of ion implantation and dopant diffusion in silicon. The simulator is based on a kinetic Monte Carlo description of the defect and dopant diffusion processes that occur during implantation and thermal annealing in silicon manufacturing. We use ab initio planewave pseudopotential methods to obtain the activation barries of defect and dopants and the binding energies of the clusters and extended defects. The results are used in a new kinetic Monte Carlo code to describe the long time scale evolution of the lattice damage introduced by the implantation and the changes in the three dimensional dopant profile during elevated temperature annealing. We validate the approach by showing that the simulator can be used to predict boron profiles for implant condition similar to those use in manufacturing for 0.35 micron technology. In addition, we apply the method to make predictions on boron profiles after rapid thermal annealing for ultra shallow junction devices with gate lengths below 0.1 microns. The simulations provide detail information on the mechanisms of interstitial clustering, boron diffusion and clustering and transient enhanced diffusion.

  18. Time scale algorithms for an inhomogeneous group of atomic clocks

    NASA Technical Reports Server (NTRS)

    Jacques, C.; Boulanger, J.-S.; Douglas, R. J.; Morris, D.; Cundy, S.; Lam, H. F.

    1993-01-01

    Through the past 17 years, the time scale requirements at the National Research Council (NRC) have been met by the unsteered output of its primary laboratory cesium clocks, supplemented by hydrogen masers when short-term stability better than 2 x 10(exp -12)tau(sup -1/2) has been required. NRC now operates three primary laboratory cesium clocks, three hydrogen masers, and two commercial cesium clocks. NRC has been using ensemble averages for internal purposes for the past several years, and has a realtime algorithm operating on the outputs of its high-resolution (2 x 10(exp -13) s at 1 s) phase comparators. The slow frequency drift of the hydrogen masers has presented difficulties in incorporating their short-term stability into the ensemble average, while retaining the long-term stability of the laboratory cesium frequency standards. We report on this work on algorithms for an inhomogeneous ensemble of atomic clocks, and on our initial work on time scale algorithms that could incorporate frequency calibrations at NRC from the next generation of Zacharias fountain cesium frequency standards having frequency accuracies that might surpass 10(exp -15), or from single-trapped-ion frequency standards (Ba+, Sr+,...) with even higher potential accuracies. The requirements for redundancy in all the elements (including the algorithms) of an inhomogeneous ensemble that would give a robust real-time output of the algorithms are presented and discussed.

  19. Characterization of Filtration Scale-Up Performance

    SciTech Connect

    Daniel, Richard C.; Billing, Justin M.; Luna, Maria L.; Cantrell, Kirk J.; Peterson, Reid A.; Bonebrake, Michael L.; Shimskey, Rick W.; Jagoda, Lynette K.

    2009-03-09

    The scale-up performance of sintered stainless steel crossflow filter elements planned for use at the Pretreatment Engineering Platform (PEP) and at the Waste Treatment and Immobilization Plant (WTP) were characterized in partial fulfillment (see Table S.1) of the requirements of Test Plan TP RPP WTP 509. This test report details the results of experimental activities related only to filter scale-up characterization. These tests were performed under the Simulant Testing Program supporting Phase 1 of the demonstration of the pretreatment leaching processes at PEP. Pacific Northwest National Laboratory (PNNL) conducted the tests discussed herein for Bechtel National, Inc. (BNI) to address the data needs of Test Specification 24590-WTP-TSP-RT-07-004. Scale-up characterization tests employ high-level waste (HLW) simulants developed under the Test Plan TP-RPP-WTP-469. The experimental activities outlined in TP-RPP-WTP-509 examined specific processes from two broad areas of simulant behavior: 1) leaching performance of the boehmite simulant as a function of suspending phase chemistry and 2) filtration performance of the blended simulant with respect to filter scale-up and fouling. With regard to leaching behavior, the effect of anions on the kinetics of boehmite leaching was examined. Two experiments were conducted: 1) one examined the effect of the aluminate anion on the rate of boehmite dissolution and 2) another determined the effect of secondary anions typical of Hanford tank wastes on the rate of boehmite dissolution. Both experiments provide insight into how compositional variations in the suspending phase impact the effectiveness of the leaching processes. In addition, the aluminate anion studies provide information on the consequences of gibbsite in waste. The latter derives from the expected fast dissolution of gibbsite relative to boehmite. This test report concerns only results of the filtration performance with respect to scale-up. Test results for boehmite

  20. Quantitative bond energetics in atomic-scale junctions with significant van der Waals character

    NASA Astrophysics Data System (ADS)

    Venkataraman, Latha; Aradhya, Sriharsha; Hybertsen, Mark

    2015-03-01

    A direct measurement of the potential energy surface that characterizes individual chemical bonds in complex materials has fundamental significance for many disciplines. Here, we demonstrate that the energy profile for metallic single-atom contacts and single-molecule junctions can be mapped by fitting ambient atomic force microscope measurements carried out in the near-equilibrium regime to a physical, but simple, functional form. In particular we are able to extract bond energies for metal-molecule link bonds in cases where the interaction has significant contribution from nonspecific interactions attributed to van der Waals (vdW) interactions at short length scale in addition to specific donor-acceptor bonds. Our approach significantly expands the quantitative information extracted from these measurements, allowing direct comparisons to density functional theory (DFT) calculations instead of relying on trends in bond rupture forces alone. Currently at Cornell University.

  1. Atomic-scale structure of grain boundaries: Correlations to grain boundary properties

    SciTech Connect

    Merkle, K.L.; Buckett, M.I.; Gao, Y.; Rozeveld, S.J.; Vuchic, B.L.; Wolf, D.

    1994-01-01

    It is generally believed that many properties of solid interfaces are ultimately determined by their structure and composition at the atomic level. We report here on work in two areas of grain boundary (GB) research in which structure-property correlations have been investigated recently. HREM observations in connection with computer modeling of GBs in fcc metals have given considerable insight into correlations between GB energy and atomic-scale GB structure. Efforts to understand and possibly control the supercurrent transport behavior across GBs in high-temperature superconductors require the combination of microstructure characterizations with investigations of electric transport properties. In both areas considerable progress is being made and has already lead to important insights concerning interfacial properties.

  2. Atomic-scale mechanisms of helium bubble hardening in iron

    SciTech Connect

    Osetskiy, Yury N.; Stoller, Roger E.

    2015-06-03

    Generation of helium due to (n,α) transmutation reactions changes the response of structural materials to neutron irradiation. The whole process of radiation damage evolution is affected by He accumulation and leads to significant changes in the material s properties. A population of nanometric He-filled bubbles affects mechanical properties and the impact can be quite significant because of their high density. Understanding how these basic mechanisms affect mechanical properties is necessary for predicting radiation effects. In this paper we present an extensive study of the interactions between a moving edge dislocation and bubbles using atomic-scale modeling. We focus on the effect of He bubble size and He concentration inside bubbles. Thus, we found that ability of bubbles to act as an obstacle to dislocation motion is close to that of voids when the He-to-vacancy ratio is in the range from 0 to 1. A few simulations made at higher He contents demonstrated that the interaction mechanism is changed for over-pressurized bubbles and they become weaker obstacles. The results are discussed in light of post-irradiation materials testing.

  3. Mechanisms for Enhanced Hydrophobicity by Atomic-Scale Roughness.

    PubMed

    Katasho, Yumi; Liang, Yunfeng; Murata, Sumihiko; Fukunaka, Yasuhiro; Matsuoka, Toshifumi; Takahashi, Satoru

    2015-01-01

    It is well known that the close-packed CF3-terminated solid surface is among the most hydrophobic surfaces in nature. Molecular dynamic simulations show that this hydrophobicity can be further enhanced by the atomic-scale roughness. Consequently, the hydrophobic gap width is enlarged to about 0.6 nm for roughened CF3-terminated solid surfaces. In contrast, the hydrophobic gap width does not increase too much for a rough CH3-terminated solid surface. We show that the CF3-terminated surface exists in a microscopic Cassie-Baxter state, whereas the CH3-terminated surface exists as a microscopic Wenzel state. This finding elucidates the underlying mechanism for the different widths of the observed hydrophobic gap. The cage structure of the water molecules (with integrated hydrogen bonds) around CH3 terminal assemblies on the solid surface provides an explanation for the mechanism by which the CH3-terminated surface is less hydrophobic than the CF3-terminated surface. PMID:26337567

  4. Atomic-scale mechanisms of helium bubble hardening in iron

    DOE PAGESBeta

    Osetskiy, Yury N.; Stoller, Roger E.

    2015-06-03

    Generation of helium due to (n,α) transmutation reactions changes the response of structural materials to neutron irradiation. The whole process of radiation damage evolution is affected by He accumulation and leads to significant changes in the material s properties. A population of nanometric He-filled bubbles affects mechanical properties and the impact can be quite significant because of their high density. Understanding how these basic mechanisms affect mechanical properties is necessary for predicting radiation effects. In this paper we present an extensive study of the interactions between a moving edge dislocation and bubbles using atomic-scale modeling. We focus on the effectmore » of He bubble size and He concentration inside bubbles. Thus, we found that ability of bubbles to act as an obstacle to dislocation motion is close to that of voids when the He-to-vacancy ratio is in the range from 0 to 1. A few simulations made at higher He contents demonstrated that the interaction mechanism is changed for over-pressurized bubbles and they become weaker obstacles. The results are discussed in light of post-irradiation materials testing.« less

  5. Atomic-scale mechanisms of helium bubble hardening in iron

    NASA Astrophysics Data System (ADS)

    Osetsky, Yuri N.; Stoller, Roger E.

    2015-10-01

    Generation of helium due to (n,α) transmutation reactions changes the response of structural materials to neutron irradiation. The whole process of radiation damage evolution is affected by He accumulation and leads to significant changes in the material's properties. A population of nanometric He-filled bubbles affects mechanical properties and the impact can be quite significant because of their high density. Understanding how these basic mechanisms affect mechanical properties is necessary for predicting radiation effects. In this paper we present an extensive study of the interactions between a moving edge dislocation and bubbles using atomic-scale modeling. We focus on the effect of He bubble size and He concentration inside bubbles. We found that ability of bubbles to act as an obstacle to dislocation motion is close to that of voids when the He-to-vacancy ratio is in the range from 0 to 1. A few simulations made at higher He contents demonstrated that the interaction mechanism is changed for over-pressurized bubbles and they become weaker obstacles. The results are discussed in light of post-irradiation materials testing.

  6. Mechanisms for Enhanced Hydrophobicity by Atomic-Scale Roughness

    PubMed Central

    Katasho, Yumi; Liang, Yunfeng; Murata, Sumihiko; Fukunaka, Yasuhiro; Matsuoka, Toshifumi; Takahashi, Satoru

    2015-01-01

    It is well known that the close-packed CF3-terminated solid surface is among the most hydrophobic surfaces in nature. Molecular dynamic simulations show that this hydrophobicity can be further enhanced by the atomic-scale roughness. Consequently, the hydrophobic gap width is enlarged to about 0.6 nm for roughened CF3-terminated solid surfaces. In contrast, the hydrophobic gap width does not increase too much for a rough CH3-terminated solid surface. We show that the CF3-terminated surface exists in a microscopic Cassie–Baxter state, whereas the CH3-terminated surface exists as a microscopic Wenzel state. This finding elucidates the underlying mechanism for the different widths of the observed hydrophobic gap. The cage structure of the water molecules (with integrated hydrogen bonds) around CH3 terminal assemblies on the solid surface provides an explanation for the mechanism by which the CH3-terminated surface is less hydrophobic than the CF3-terminated surface. PMID:26337567

  7. Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

    PubMed Central

    Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; Son, Young-Woo; Park, Yeonggu; Lee, Mi Jung; Byun, Ik-Su; Kim, Jin-Soo; Choi, Choon-Gi; Bostwick, Aaron; Rotenberg, Eli; Park, Bae Ho

    2014-01-01

    Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzag directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. The correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene. PMID:25434431

  8. Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

    SciTech Connect

    Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; Son, Young-Woo; Park, Yeonggu; Lee, Mi Jung; Byun, Ik-Su; Kim, Jin-Soo; Choi, Choon-Gi; Bostwick, Aaron; Rotenberg, Eli; Park, Bae Ho

    2014-12-01

    Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzag directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.

  9. Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

    DOE PAGESBeta

    Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; Son, Young-Woo; Park, Yeonggu; Lee, Mi Jung; Byun, Ik-Su; Kim, Jin-Soo; Choi, Choon-Gi; Bostwick, Aaron; et al

    2014-12-01

    Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

  10. Atomic-scale details of dislocation - stacking fault tetrahedra interaction.

    SciTech Connect

    Osetskiy, Yury N; Stoller, Roger E; Rodney, David; Bacon, David J

    2005-01-01

    Stacking fault tetrahedra (SFTs) are formed during irradiation of fcc. metals and alloys with low stacking fault energy. The high number density of SFTs observed suggests that they should contribute to radiation-induced hardening and, therefore, be taken into account when estimating mechanical property changes of irradiated materials. The key issue is to describe the interaction between a moving dislocation and an individual SFT, which is characterized by a small physical scale of about 100 nm. In this paper we present results of an atomistic simulation of edge and screw dislocations interacting with small SFTs at different temperatures and strain rates and present mechanisms which can explain the formation of defect-free channels observed experimentally.

  11. Temperature Dependent Dislocation Mobility in MgSiO3 Perovskite: An Atomic Scale Study

    NASA Astrophysics Data System (ADS)

    Kraych, A.; Hirel, P.; Carrez, P.; Cordier, P.

    2014-12-01

    Heat transfer through the mantle is carried by convection, which involves plastic flow of the mantle constituents. Among these constituents, (Mg,Fe,Al)(Si,Al)O3 perovskite is known to be the most abundant. This material is deformed at very low strain rate (from 10-12 to 10-16 s-1), and under extreme pressure and temperature conditions (from 30 to 140GPa, 1500 to 4000°C). Its plastic behaviour is challenging to reproduce experimentally, but crucial for a better understanding of the Earth's dynamic. The recent progress in modelling the behaviours of materials, which until now have been mostly used on metals, are applied here on MgSiO3 perovskite (Mg-Pv). We characterize dislocations at the atomic scale, as the first step of a multi-scale modelling approach on Mg-Pv plastic deformation. We model dislocations with [100] and [010] Burgers vectors (described within the Pbnm space group), which are the shortest lattice parameters in the orthorhombic structure. Dislocation cores are determined to be described at various pressures. The resistance to glide of the dislocations is quantified indicating that [100](010) and [010](100) are the easiest slip systems in Mg-Pv over the full pressure range of the lower mantle. The effect of temperature is introduced by assimilating the thermal activation on dislocation lines to vibrations of a string lying into a potential valley. These vibrations allow the dislocation to overcome locally the energy barrier that represents the lattice friction, and then propagates under the effect of stress. With this model, by combining elastic theory of dislocations and calculations at the atomic scale, a first expression of the strain rate produced by dislocation glide is provided.Left figure : Thermally activated propagation of dislocation over the energy barrierRight figure : Shape of the crossing dislocation obtained from atomic scale modelling

  12. Atomic Scale Modeling of High Strain Rate Deformation and Failure of HCP Metals

    NASA Astrophysics Data System (ADS)

    Mackenchery, Karoon; Agarwal, Garvit; Dongare, Avinash

    2015-06-01

    A fundamental understanding of the microstructure effects on the defect evolution at the atomic resolution and the related contribution to plasticity at the macro-scales is needed to obtain a reliable performance of metallic materials in extreme environments. Large-scale molecular dynamics simulations are carried out to characterize the dynamic evolution of defect/damage structures during the deformation and failure behavior of HCP (Mg, Ti) metallic systems (single crystal and nanocrystalline at high strain rates as well as under shock loading conditions. The evolution of various types of dislocations, twins, faults, etc. and the related deformation and failure response (nucleation and growth of voids/cracks) will be discussed. The effects of strain rates on relationships between the microstructure and the strength of these materials at high strain rates and the underlying micromechanisms related to deformation and failure will be discussed.

  13. Determining Structure Distribution In Inhomogenous Samples On The Nanometer Scale By Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Tranchida, Davide; Piccarolo, Stefano

    2007-04-01

    A nanoindentation technique using an Atomic Force Microscope (AFM) was applied to characterize the mechanical behaviour of several polymeric samples. Samples with well-defined morphologies, spanning from amorphous to rubbery and semi-crystalline ones, were studied for identifying experimental conditions determining contact mechanics within the elastic range such that Young's moduli could be drawn by the Sneddon's elastic contact model. Structure homogeneity, up to the scale of macroscopic samples used to evaluate the elastic moduli, allowed a successful comparison of these values with those determined by macroscopic tension test on full size samples (a few mm), provided that comparable "overall" deformation rates are used (approx. 10∧-5 m/s). Therefore, it is possible to scale down the measurement of mechanical properties by AFM to the typical resolution of nanoindentations. With this method the distribution of mechanical properties on systems with a spatial distribution of morphology (injection moulded samples) is presented..

  14. Microstructural Characterization of Hierarchical Structured Surfaces by Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Ponomareva, A. A.; Moshnikov, V. A.; Suchaneck, G.

    2013-12-01

    In this work, we evaluate the hierarchical surface topography of reactively sputtered nanocrystalline Pb(Zr,Ti)O3 and TiO2 thin films as well as plasma-treated antireflective PET films by means of determining the fractal dimension and power spectral density (PSD) of surface topography recorded by atomic force microscopy (AFM). Local fractal dimension was obtained using the triangulation method. The PSDs of all samples were fitted to the k-correlation model (also called ABC model) valid for a self-affine surface topography. Fractal analysis of AFM images was shown to be an appropriate and easy to use tool for the characterization of hierarchical nanostructures.

  15. Pattern generation with cesium atomic beams at nanometer scales

    NASA Astrophysics Data System (ADS)

    Kreis, M.; Lison, F.; Haubrich, D.; Meschede, D.; Nowak, S.; Pfau, T.; Mlynek, J.

    1996-12-01

    We have demonstrated that a cesium atomic beam can be used to pattern a gold surface using a self assembling monolayer (SAM) as a resist. A 12.5 μm period mesh was used as a proximity mask for the atomic beam. The cesium atoms locally change the wetability of the SAM, which allows a wet etching reagent to remove the underlying gold in the exposed regions. An edge resolution of better than 100 nm was obtained. The experiment suggests that this method can either be used as a sensitive position detector with nanometer resolution in atom optics, or for nanostructuring in a resist technique.

  16. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    SciTech Connect

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-08-26

    The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive for Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.

  17. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    DOE PAGESBeta

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-08-26

    The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive formore » Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.« less

  18. Holographic Scaling and Dynamical Gauge Effects in Disordered Atomic Gases

    NASA Astrophysics Data System (ADS)

    Gemelke, Nathan

    2016-05-01

    Quantum systems with strong disorder, and those far from equilibrium or interacting with a thermal reservior, present unique challenges in a range of physical contexts, from non-relativistic condensed-matter settings, such as in study of localization phenomena, to relativistic cosmology and the study of fundamental interactions. Recently, two related concepts, that of the entropy of entanglement, and the controversial suggestion of entropic emergent gravity, have shed insight on several long-standing questions along these lines, suggesting that strongly disordered systems with causal barriers (either relativistic or those with Lieb-Robinson-like bounds) can be understood using holographic principles in combination with the equivalence between quantum vacuua thermal baths via the Unruh effect. I will discuss a range of experiments performed within a strong, topologically disordered medium for neutral atoms which simultaneously introduces quenched disorder for spin and mass transport, and provides simple mechanisms for open coupling to various types of dissipative baths. Under conditions in which a subset of quantum states are continuously decoupled from the thermal bath, dark state effects lead to slow light phenomena mimicking gravitational lensing in general relativity in a characterizable table-top disordered medium. Non-equilibrium steady-states are observed in direct analogy with the evaporation of gravitational singularities, and we observe scaling behaviors that can be directly connected to holographic measures of the information contained in disorder. Finally, I will show how a dynamic-gauge-field picture of this and similar systems can lead to a natural description of non-equilibrium and disordered phenomena, and how it provides some advantages over the Harris and Luck criteria for describing critical phenomena. Connections between out-of-equilibrium dynamics and some long-unresolved issues concerning the existence of a gauge-boson mass gap in certain Yang

  19. Towards an interpretation of the scale diffusivity in liquid atomization process: An experimental approach

    NASA Astrophysics Data System (ADS)

    Dumouchel, Christophe; Ménard, Thibaut; Aniszewski, Wojciech

    2015-11-01

    Recent investigations have presented an application of the scale entropy diffusion theory to model liquid atomization process. This theory describes multi-scale behavior by a diffusion equation of the scale entropy function. In atomization, this function is related to the scale-distribution which provides a measurement of the specific-length of the eroded liquid system according to the scale of erosion. The present paper performs a detailed description of the scale diffusion mechanism for the atomization process of a liquid jet emanating from a gasoline injector with the objective of determining the scale diffusivity parameter introduced by the diffusion theory. The 2-D description of the gasoline jet as a function of the injection pressure reveals that the scale space is divided into two regions according to the sign of the scale specific-length variation rate: The small-scale region refers to the scales that undergo an elongation mechanism whereas the large-scale region concerns the scales that undergo a contraction mechanism. Furthermore, two phases of the atomization process are identified depending on whether the elongation mechanism is governed by the jet dynamics or surface tension effects. A non-dimensional number segregating these two phases is established. During the atomization process, the contraction mechanism diffuses in the small scale region. This manifests by a temporal decrease of the scale with a zero specific-length variation. It is found that the scale diffusivity parameter can be determined from the evolution of this characteristic scale in the second phase of the atomization process.

  20. Atomic-scale quantification of grain boundary segregation in nanocrystalline material.

    PubMed

    Herbig, M; Raabe, D; Li, Y J; Choi, P; Zaefferer, S; Goto, S

    2014-03-28

    Grain boundary segregation leads to nanoscale chemical variations that can alter a material's performance by orders of magnitude (e.g., embrittlement). To understand this phenomenon, a large number of grain boundaries must be characterized in terms of both their five crystallographic interface parameters and their atomic-scale chemical composition. We demonstrate how this can be achieved using an approach that combines the accuracy of structural characterization in transmission electron microscopy with the 3D chemical sensitivity of atom probe tomography. We find a linear trend between carbon segregation and the misorientation angle ω for low-angle grain boundaries in ferrite, which indicates that ω is the most influential crystallographic parameter in this regime. However, there are significant deviations from this linear trend indicating an additional strong influence of other crystallographic parameters (grain boundary plane, rotation axis). For high-angle grain boundaries, no general trend between carbon excess and ω is observed; i.e., the grain boundary plane and rotation axis have an even higher influence on the segregation behavior in this regime. Slight deviations from special grain boundary configurations are shown to lead to unexpectedly high levels of segregation. PMID:24724663

  1. Quantitative Z-Contrast Imaging of Supported Metal Complexes and Clusters - A Gateway to Understanding Catalysis on the Atomic Scale

    SciTech Connect

    Browning, Nigel D.; Aydin, C.; Lu, Jing; Kulkarni, Apoorva; Okamoto, Norihiko L.; Ortalan, V.; Reed, Bryan W.; Uzun, Alper; Gates, Bruce C.

    2013-09-01

    Z-contrast imaging in an aberration-corrected scanning transmission electron microscope can be used to observe and quantify the sizes, shapes, and compositions of the metal frames in supported mono-, bi-, and multimetallic metal clusters and can even detect the metal atoms in single-metal-atom complexes, as well as providing direct structural information characterizing the metal-support interface. Herein, we assess the major experimental challenges associated with obtaining atomic resolution Z-contrast images of the materials that are highly beam-sensitive, that is, the clusters readily migrate and sinter on support surfaces, and the support itself can drastically change in structure if the experiment is not properly controlled. Calibrated and quantified Z-contrast images are used in conjunction with exsitu analytical measurements and larger-scale characterization methods such as extended X-ray absorption fine structure spectroscopy to generate an atomic-scale understanding of supported catalysts and their function. Examples of the application of these methods include the characterization of a wide range of sizes and compositions of supported clusters, primarily those incorporating Ir, Os, and Au, on highly crystalline supports (zeolites and MgO).

  2. Characterization of new drug delivery nanosystems using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Spyratou, Ellas; Mourelatou, Elena A.; Demetzos, C.; Makropoulou, Mersini; Serafetinides, A. A.

    2015-01-01

    Liposomes are the most attractive lipid vesicles for targeted drug delivery in nanomedicine, behaving also as cell models in biophotonics research. The characterization of the micro-mechanical properties of drug carriers is an important issue and many analytical techniques are employed, as, for example, optical tweezers and atomic force microscopy. In this work, polyol hyperbranched polymers (HBPs) have been employed along with liposomes for the preparation of new chimeric advanced drug delivery nanosystems (Chi-aDDnSs). Aliphatic polyester HBPs with three different pseudogenerations G2, G3 and G4 with 16, 32, and 64 peripheral hydroxyl groups, respectively, have been incorporated in liposomal formulation. The atomic force microscopy (AFM) technique was used for the comparative study of the morphology and the mechanical properties of Chi-aDDnSs and conventional DDnS. The effects of both the HBPs architecture and the polyesters pseudogeneration number in the stability and the stiffness of chi-aDDnSs were examined. From the force-distance curves of AFM spectroscopy, the Young's modulus was calculated.

  3. Characterization of Nanoporous Materials with Atom Probe Tomography.

    PubMed

    Pfeiffer, Björn; Erichsen, Torben; Epler, Eike; Volkert, Cynthia A; Trompenaars, Piet; Nowak, Carsten

    2015-06-01

    A method to characterize open-cell nanoporous materials with atom probe tomography (APT) has been developed. For this, open-cell nanoporous gold with pore diameters of around 50 nm was used as a model system, and filled by electron beam-induced deposition (EBID) to obtain a compact material. Two different EBID precursors were successfully tested-dicobalt octacarbonyl [Co2(CO)8] and diiron nonacarbonyl [Fe2(CO)9]. Penetration and filling depth are sufficient for focused ion beam-based APT sample preparation. With this approach, stable APT analysis of the nanoporous material can be performed. Reconstruction reveals the composition of the deposited precursor and the nanoporous material, as well as chemical information of the interfaces between them. Thus, it is shown that, using an appropriate EBID process, local chemical information in three dimensions with sub-nanometer resolution can be obtained from nanoporous materials using APT. PMID:25990813

  4. Microstructural characterization of irradiated PWR steels using the atom probe field-ion microscope

    SciTech Connect

    Miller, M.K.; Burke, M.G.

    1987-08-01

    Atom probe field-ion microscopy has been used to characterize the microstructure of a neutron-irradiated A533B pressure vessel steel weld. The atomic spatial resolution of this technique permits a complete structural and chemical description of the ultra-fine features that control the mechanical properties to be made. A variety of fine scale features including roughly spherical copper precipitates and clusters, spherical and rod-shaped molybdenum carbide and disc-shaped molybdenum nitride precipitates were observed to be inhomogeneously distributed in the ferrite. The copper content of the ferrite was substantially reduced from the nominal level. A thin film of molybdenum carbides and nitrides was observed on grain boundaries in addition to a coarse copper-manganese precipitate. Substantial enrichment of manganese and nickel were detected at the copper-manganese precipitate-ferrite interface and this enrichment extended into the ferrite. Enrichment of nickel, manganese and phosphorus were also measured at grain boundaries.

  5. Atomic-level imaging, processing and characterization of semiconductor surfaces

    DOEpatents

    Kazmerski, L.L.

    1995-08-22

    A method for selecting and removing single specific atoms from a solid material surface uses photon biasing to break down bonds that hold the selected atom in the lattice and to reduce barrier effects that hold the atom from transferring to a probe. The photon bias is preferably light or other electromagnetic radiation with a wavelength and frequency that approximately matches the wave function of the target atom species to be removed to induce high energy, selective thermionic-like vibration. An electric field potential is then applied between the probe and the surface of the solid material to pull the atom out of the lattice and to transfer the atom to the probe. Different extrinsic atoms can be installed in the lattice sites that are vacated by the removed atoms by using a photon bias that resonates the extrinsic atom species, reversing polarity of the electric field, and blowing gas comprising the extrinsic atoms through a hollow catheter probe. 8 figs.

  6. Atomic-level imaging, processing and characterization of semiconductor surfaces

    DOEpatents

    Kazmerski, Lawrence L.

    1995-01-01

    A method for selecting and removing single specific atoms from a solid material surface uses photon biasing to break down bonds that hold the selected atom in the lattice and to reduce barrier effects that hold the atom from transferring to a probe. The photon bias is preferably light or other electromagnetic radiation with a wavelength and frequency that approximately matches the wave function of the target atom species to be removed to induce high energy, selective thermionic-like vibration. An electric field potential is then applied between the probe and the surface of the solid material to pull the atom out of the lattice and to transfer the atom to the probe. Different extrinsic atoms can be installed in the lattice sites that are vacated by the removed atoms by using a photon bias that resonates the extrinsic atom species, reversing polarity of the electric field, and blowing gas comprising the extrinsic atoms through a hollow catheter probe.

  7. Magnetic field and temperature sensing with atomic-scale spin defects in silicon carbide

    PubMed Central

    Kraus, H.; Soltamov, V. A.; Fuchs, F.; Simin, D.; Sperlich, A.; Baranov, P. G.; Astakhov, G. V.; Dyakonov, V.

    2014-01-01

    Quantum systems can provide outstanding performance in various sensing applications, ranging from bioscience to nanotechnology. Atomic-scale defects in silicon carbide are very attractive in this respect because of the technological advantages of this material and favorable optical and radio frequency spectral ranges to control these defects. We identified several, separately addressable spin-3/2 centers in the same silicon carbide crystal, which are immune to nonaxial strain fluctuations. Some of them are characterized by nearly temperature independent axial crystal fields, making these centers very attractive for vector magnetometry. Contrarily, the zero-field splitting of another center exhibits a giant thermal shift of −1.1 MHz/K at room temperature, which can be used for thermometry applications. We also discuss a synchronized composite clock exploiting spin centers with different thermal response. PMID:24993103

  8. Direct atomic-scale observation of layer-by-layer oxide growth during magnesium oxidation

    SciTech Connect

    Zheng, He; Wu, Shujing; Sheng, Huaping; Liu, Chun; Liu, Yu; Cao, Fan; Zhou, Zhichao; Zhao, Dongshan E-mail: dszhao@whu.edu.cn; Wang, Jianbo E-mail: dszhao@whu.edu.cn; Zhao, Xingzhong

    2014-04-07

    The atomic-scale oxide growth dynamics are directly revealed by in situ high resolution transmission electron microscopy during the oxidation of Mg surface. The oxidation process is characterized by the layer-by-layer growth of magnesium oxide (MgO) nanocrystal via the adatom process. Consistently, the nucleated MgO crystals exhibit faceted surface morphology as enclosed by (200) lattice planes. It is believed that the relatively lower surface energies of (200) lattice planes should play important roles, governing the growth mechanism. These results facilitate the understanding of the nanoscale oxide growth mechanism that will have an important impact on the development of magnesium or magnesium alloys with improved resistance to oxidation.

  9. Magnetic field and temperature sensing with atomic-scale spin defects in silicon carbide

    NASA Astrophysics Data System (ADS)

    Kraus, H.; Soltamov, V. A.; Fuchs, F.; Simin, D.; Sperlich, A.; Baranov, P. G.; Astakhov, G. V.; Dyakonov, V.

    2014-07-01

    Quantum systems can provide outstanding performance in various sensing applications, ranging from bioscience to nanotechnology. Atomic-scale defects in silicon carbide are very attractive in this respect because of the technological advantages of this material and favorable optical and radio frequency spectral ranges to control these defects. We identified several, separately addressable spin-3/2 centers in the same silicon carbide crystal, which are immune to nonaxial strain fluctuations. Some of them are characterized by nearly temperature independent axial crystal fields, making these centers very attractive for vector magnetometry. Contrarily, the zero-field splitting of another center exhibits a giant thermal shift of -1.1 MHz/K at room temperature, which can be used for thermometry applications. We also discuss a synchronized composite clock exploiting spin centers with different thermal response.

  10. Quantitative atomic resolution elemental mapping via absolute-scale energy dispersive X-ray spectroscopy.

    PubMed

    Chen, Z; Weyland, M; Sang, X; Xu, W; Dycus, J H; LeBeau, J M; D'Alfonso, A J; Allen, L J; Findlay, S D

    2016-09-01

    Quantitative agreement on an absolute scale is demonstrated between experiment and simulation for two-dimensional, atomic-resolution elemental mapping via energy dispersive X-ray spectroscopy. This requires all experimental parameters to be carefully characterized. The agreement is good, but some discrepancies remain. The most likely contributing factors are identified and discussed. Previous predictions that increasing the probe forming aperture helps to suppress the channelling enhancement in the average signal are confirmed experimentally. It is emphasized that simple column-by-column analysis requires a choice of sample thickness that compromises between being thick enough to yield a good signal-to-noise ratio while being thin enough that the overwhelming majority of the EDX signal derives from the column on which the probe is placed, despite strong electron scattering effects. PMID:27258645

  11. First-Principles Mobility Calculations and Atomic-Scale Interface Roughness in Nanoscale Structures

    SciTech Connect

    Evans, Matthew H; Zhang, Xiaoguang; Joannopoulos, J. D.; Pantelides, Sokrates T

    2005-01-01

    Calculations of mobilities have so far been carried out using approximate methods that suppress atomic-scale detail. Such approaches break down in nanoscale structures. Here we report the development of a method to calculate mobilities using atomic-scale models of the structures and density functional theory at various levels of sophistication and accuracy. The method is used to calculate the effect of atomic-scale roughness on electron mobilities in ultrathin double-gate silicon-on-insulator structures. The results elucidate the origin of the significant reduction in mobility observed in ultrathin structures at low electron densities.

  12. Atomic-scale wavefunctions and dynamics inside the hidden order compound URu2 Si2

    NASA Astrophysics Data System (ADS)

    Wray, L. Andrew; Denlinger, Jonathan; Huang, Shih-Wen; Butch, Nicholas; Maple, M. Brian; Hussain, Zahid; Chuang, Yi-De

    2015-03-01

    Understanding the emergent wavefunctions of correlated electron systems requires experimental probes that can resolve electronic states on an atomic scale. However, imaging techniques such as STM that resolve single atoms do not provide a good way to distinguish the entangled symmetries of nearby electrons. I will talk about how energy-resolved scattering measurements performed with resonance-tuned X-rays can open a unique window into many-body entangled states on an atomic length scale and femtosecond time scale. The presentation will focus on data that unveil low temperature wavefunction symmetries and energetics of uranium electrons in the ``hidden order'' compound URu2Si2.

  13. Multi-scale characterization of nanostructured sodium aluminum hydride

    NASA Astrophysics Data System (ADS)

    NaraseGowda, Shathabish

    Complex metal hydrides are the most promising candidate materials for onboard hydrogen storage. The practicality of this class of materials is counter-poised on three critical attributes: reversible hydrogen storage capacity, high hydrogen uptake/release kinetics, and favorable hydrogen uptake/release thermodynamics. While a majority of modern metallic hydrides that are being considered are those that meet the criteria of high theoretical storage capacity, the challenges lie in addressing poor kinetics, thermodynamics, and reversibility. One emerging strategy to resolve these issues is via nanostructuring or nano-confinement of complex hydrides. By down-sizing and scaffolding them to retain their nano-dimensions, these materials are expected to improve in performance and reversibility. This area of research has garnered immense interest lately and there is active research being pursued to address various aspects of nanostructured complex hydrides. The research effort documented here is focused on a detailed investigation of the effects of nano-confinement on aspects such as the long range atomic hydrogen diffusivities, localized hydrogen dynamics, microstructure, and dehydrogenation mechanism of sodium alanate. A wide variety of microporous and mesoporous materials (metal organic frameworks, porous silica and alumina) were investigated as scaffolds and the synthesis routes to achieve maximum pore-loading are discussed. Wet solution infiltration technique was adopted using tetrahydrofuran as the medium and the precursor concentrations were found to have a major role in achieving maximum pore loading. These concentrations were optimized for each scaffold with varying pore sizes and confinement was quantitatively characterized by measuring the loss in specific surface area. This work is also aimed at utilizing neutron and synchrotron x-ray characterization techniques to study and correlate multi-scale material properties and phenomena. Some of the most advanced

  14. The Bichromatic Optical Force on the Atomic Life- time Scale

    NASA Astrophysics Data System (ADS)

    Corder, Christopher; Arnold, Brian; Metcalf, Harold

    2013-05-01

    Our experimental and theoretical studies of the bichromatic force (BF) have shown that its strength and velocity range are very much larger than those of the usual radiative force. Since the BF relies on stimulated effects, the role of spontaneous emission in laser cooling has come into question. We drive the 23 S -->33 P transition of He at λ = 389 nm with laser frequencies ωl =ωa +/- δ , where ωa is the atomic transition frequency and δ ~ 30 MHz. Thus the velocity range of the force is Δv ~ δ / 2 k = 6 m/s. Because of the large and nearly constant strength of the BF, F ~ ℏkδ / π , all atoms can reach the velocity limit in a time <= MΔv / F = π / 4ωr = 380 ns, where ωr is the atomic recoil frequency. In our experiment a beam of He atoms crosses perpendicular through the BF laser beams in 380 ns so the relatively long lifetime of the excited state (τ = 106 ns) allows one or at most two spontaneous emission events, despite Δv of many tens of recoils. We will present our initial measurements of the BF in this new domain. Supported by ONR and Dept. of Ed. GAANN.

  15. Atomic-scale insights into 1D and 2D nano-materials

    NASA Astrophysics Data System (ADS)

    Bangert, U.; Pierce, W.; Boothroyd, C. B.; Migliorato, M.; Pan, C.-T.; Harvey, A. J.; Kepatsoglou, D. M.; Ramasse, Q. M.

    2015-10-01

    Atomic resolution imaging and narrow-energy spread spectroscopy in aberration corrected (scanning) transmission electron microscopes, in combination with DFT modelling has made it possible to uncover atomic-scale morphology, defect constellations, lattice impurities and ad-atoms in nano-materials, as well as revealing their influence on the surrounding bandstructure. Using atomic-scale imaging, EEL spectroscopy and EFTEM, we address issues beyond the more common investigations of their atomic lattice structure. We focus on the demonstration of (i) ripples in graphene and on effects of (ii) metal ad-atoms as well as of (iii) controllably introduced impurities -via low energy ion implantation- in both, graphene and carbon nanotubes, on the electronic band structure. We demonstrate the creation of a new feature with collective charge carrier behaviour (plasmon) in the UV/vis range in graphene and carbon nanotubes via EEL spectrum imaging and EFTEM, and support this with dielectric theory modelling.

  16. Atomic-scale simulations of atomic and molecular mobility in models of interstellar ice

    NASA Astrophysics Data System (ADS)

    Andersson, Stefan

    The mobility of atoms and molecular radicals at ice-covered dust particles controls the surprisingly rich chemistry of circumstellar and interstellar environments, where a large number of different organic molecules have been observed. Both thermal and non-thermal processes, for instance caused by UV radiation, have been inferred to play important roles in this chemistry. A growing number of experimental studies support previously suggested mechanisms and add to the understanding of possible astrochemical processes. Simulations, of both experiments and astrophysical environments, aid in interpreting experiments and suggesting important mechanisms. Still, the exact mechanisms behind the mobility of species in interstellar ice are far from fully understood. We have performed calculations at the molecular level on the mobility of H atoms and OH radicals at water ice surfaces of varying morphology. Calculations of binding energies and diffusion barriers of H atoms at crystalline and amorphous ice surfaces show that the experimentally observed slower diffusion at amorphous ice is due to considerably stronger binding energies and higher diffusion barriers than at crystalline ice. These results are in excellent agreement with recent experiments. It was also found that quantum tunneling is important for H atom mobility below 10 K. The binding energies and diffusion barriers of OH radicals at crystalline ice have been studied using the ONIOM(QM:AMOEBA) approach. Results indicate that OH diffusion over crystalline ice, contrary to the case of H atoms, might be slower at crystalline ice than at amorphous ice, due to a higher surface density of stronger binding sites at crystalline ice. We have also performed molecular dynamics simulations of the photoexcitation of vapor-deposited water at a range of surface temperatures. These results support that the experimentally observed desorption of H atoms following UV excitation is best explained by release of H atoms from

  17. The possibility of constructing the hydrogen scale of the absolute atomic masses of the elements

    NASA Astrophysics Data System (ADS)

    Kuz'min, I. I.

    2009-12-01

    The paper presents a scheme for the experimental-empirical construction of the existing chemical, physical, and carbon scales of the relative nonintegral atomic masses of the elements. The quantitative interrelation between the nonintegral relative atomic masses, their minimized fractional positive and negative natural deviations from integral numbers, and their integral parts are reproduced mathematically. Nonisotopic fractional deviations are shown to be a consequence of methodological side effects of the scheme for theoretical processing of the data of thorough physical and chemical measurements performed by Stas and Aston in constructing scales of relative atomic masses. In conformity with the Prout hypothesis, the absolute atomic mass unit and the corresponding Avogadro’s number value are suggested for the construction of the hydrogen scale of absolute atomic masses of nonisotopic elements, individual isotopes, and isotope-containing elements.

  18. Characterizing interfacial structure at non-common-atom heterojunctions with cross-sectional scanning tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Steinshnider, Jeremy David

    We show how cross-sectional scanning tunneling microscopy may be used to characterize the structure and composition of the non-common-atom heterojunctions in 6.1 A semiconductor heterostructures through isovalent impurity discrimination and interface bond identification on the atomic scale. This precision makes possible a concrete understanding of the individual roles played by fundamental atomic processes such as anion and cation segregation in heterojunction formation, as well as of unanticipated interactions between these processes that subsequently limit heterostructure perfection. Specifically, we show how the lattice-mismatched bonds associated with non-common-atom interfaces may be visualized with cross-sectional scanning tunneling microscopy, directly illustrating the connection between these bonds and molecular beam epitaxy growth conditions. These insights are then used to demonstrate how antimony segregation across the InAs-on-GaInSb and InAs-on-GaSb heterojunctions results in a uniformly graded anion sublattice that leaves the antimonide-like bonds at these interfaces intact, and, conversely, how indium segregation across the GaSb-on-InAs heterojunction produces a discontinuously graded cation sublattice that compromises the antimonide---like bonds formed by antimony-for-arsenic exchange and leaves a predominantly arsenide---like interface behind.

  19. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy.

    PubMed

    de la Torre, B; Ellner, M; Pou, P; Nicoara, N; Pérez, Rubén; Gómez-Rodríguez, J M

    2016-06-17

    We show that noncontact atomic force microscopy (AFM) is sensitive to the local stiffness in the atomic-scale limit on weakly coupled 2D materials, as graphene on metals. Our large amplitude AFM topography and dissipation images under ultrahigh vacuum and low temperature resolve the atomic and moiré patterns in graphene on Pt(111), despite its extremely low geometric corrugation. The imaging mechanisms are identified with a multiscale model based on density-functional theory calculations, where the energy cost of global and local deformations of graphene competes with short-range chemical and long-range van der Waals interactions. Atomic contrast is related with short-range tip-sample interactions, while the dissipation can be understood in terms of global deformations in the weakly coupled graphene layer. Remarkably, the observed moiré modulation is linked with the subtle variations of the local interplanar graphene-substrate interaction, opening a new route to explore the local mechanical properties of 2D materials at the atomic scale. PMID:27367394

  20. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    de la Torre, B.; Ellner, M.; Pou, P.; Nicoara, N.; Pérez, Rubén; Gómez-Rodríguez, J. M.

    2016-06-01

    We show that noncontact atomic force microscopy (AFM) is sensitive to the local stiffness in the atomic-scale limit on weakly coupled 2D materials, as graphene on metals. Our large amplitude AFM topography and dissipation images under ultrahigh vacuum and low temperature resolve the atomic and moiré patterns in graphene on Pt(111), despite its extremely low geometric corrugation. The imaging mechanisms are identified with a multiscale model based on density-functional theory calculations, where the energy cost of global and local deformations of graphene competes with short-range chemical and long-range van der Waals interactions. Atomic contrast is related with short-range tip-sample interactions, while the dissipation can be understood in terms of global deformations in the weakly coupled graphene layer. Remarkably, the observed moiré modulation is linked with the subtle variations of the local interplanar graphene-substrate interaction, opening a new route to explore the local mechanical properties of 2D materials at the atomic scale.

  1. Scaling Cross Sections for Ion-atom Impact Ionization

    SciTech Connect

    Igor D. Kaganovich; Edward Startsev; Ronald C. Davidson

    2003-06-06

    The values of ion-atom ionization cross sections are frequently needed for many applications that utilize the propagation of fast ions through matter. When experimental data and theoretical calculations are not available, approximate formulas are frequently used. This paper briefly summarizes the most important theoretical results and approaches to cross section calculations in order to place the discussion in historical perspective and offer a concise introduction to the topic. Based on experimental data and theoretical predictions, a new fit for ionization cross sections is proposed. The range of validity and accuracy of several frequently used approximations (classical trajectory, the Born approximation, and so forth) are discussed using, as examples, the ionization cross sections of hydrogen and helium atoms by various fully stripped ions.

  2. Enhanced Atomic-Scale Spin Contrast due to Spin Friction

    NASA Astrophysics Data System (ADS)

    Ouazi, S.; Kubetzka, A.; von Bergmann, K.; Wiesendanger, R.

    2014-02-01

    Atom manipulation with the magnetic tip of a scanning tunneling microscope is a versatile technique to construct and investigate well-defined atomic spin arrangements. Here we explore the possibility of using a magnetic adatom as a local probe to image surface spin textures. As a model system we choose a Néel state with 120° between neighboring magnetic moments. Close to the threshold of manipulation, the adatom resides in the threefold, magnetically frustrated hollow sites, and consequently no magnetic signal is detected in manipulation images. At smaller tip-adatom distances, however, the adatom is moved towards the magnetically active bridge sites and due to the exchange force of the tip the manipulation process becomes spin dependent. In this way the adatom can be used as an amplifying probe for the surface spin texture.

  3. Deciphering Adsorption Structure on Insulators at the Atomic Scale

    SciTech Connect

    Thurmer, Konrad; Feibelman, Peter J.

    2014-09-01

    We applied Scanning Probe Microscopy and Density Functional Theory (DFT) to discover the basics of how adsorbates wet insulating substrates, addressing a key question in geochemistry. To allow experiments on insulating samples we added Atomic Force Microscopy (AFM) capability to our existing UHV Scanning Tunneling Microscope (STM). This was accomplished by integrating and debugging a commercial qPlus AFM upgrade. Examining up-to-40-nm-thick water films grown in vacuum we found that the exact nature of the growth spirals forming around dislocations determines what structure of ice, cubic or hexagonal, is formed at low temperature. DFT revealed that wetting of mica is controlled by how exactly a water layer wraps around (hydrates) the K+ ions that protrude from the mica surface. DFT also sheds light on the experimentally observed extreme sensitivity of the mica surface to preparation conditions: K atoms can easily be rinsed off by water flowing past the mica surface.

  4. Propagation of Structural Disorder in Epitaxially Connected Quantum Dot Solids from Atomic to Micron Scale.

    PubMed

    Savitzky, Benjamin H; Hovden, Robert; Whitham, Kevin; Yang, Jun; Wise, Frank; Hanrath, Tobias; Kourkoutis, Lena F

    2016-09-14

    Epitaxially connected superlattices of self-assembled colloidal quantum dots present a promising route toward exquisite control of electronic structure through precise hierarchical structuring across multiple length scales. Here, we uncover propagation of disorder as an essential feature in these systems, which intimately connects order at the atomic, superlattice, and grain scales. Accessing theoretically predicted exotic electronic states and highly tunable minibands will therefore require detailed understanding of the subtle interplay between local and long-range structure. To that end, we developed analytical methods to quantitatively characterize the propagating disorder in terms of a real paracrystal model and directly observe the dramatic impact of angstrom scale translational disorder on structural correlations at hundreds of nanometers. Using this framework, we discover improved order accompanies increasing sample thickness and identify the substantial effect of small fractions of missing epitaxial bonds on statistical disorder. These results have significant experimental and theoretical implications for the elusive goals of long-range carrier delocalization and true miniband formation. PMID:27540863

  5. ARECIBO MULTI-EPOCH H I ABSORPTION MEASUREMENTS AGAINST PULSARS: TINY-SCALE ATOMIC STRUCTURE

    SciTech Connect

    Stanimirovic, S.; Weisberg, J. M.; Pei, Z.; Tuttle, K.; Green, J. T.

    2010-09-01

    We present results from multi-epoch neutral hydrogen (H I) absorption observations of six bright pulsars with the Arecibo telescope. Moving through the interstellar medium (ISM) with transverse velocities of 10-150 AU yr{sup -1}, these pulsars have swept across 1-200 AU over the course of our experiment, allowing us to probe the existence and properties of the tiny-scale atomic structure (TSAS) in the cold neutral medium (CNM). While most of the observed pulsars show no significant change in their H I absorption spectra, we have identified at least two clear TSAS-induced opacity variations in the direction of B1929+10. These observations require strong spatial inhomogeneities in either the TSAS clouds' physical properties themselves or else in the clouds' galactic distribution. While TSAS is occasionally detected on spatial scales down to 10 AU, it is too rare to be characterized by a spectrum of turbulent CNM fluctuations on scales of 10{sup 1}-10{sup 3} AU, as previously suggested by some work. In the direction of B1929+10, an apparent correlation between TSAS and interstellar clouds inside the warm Local Bubble (LB) indicates that TSAS may be tracing the fragmentation of the LB wall via hydrodynamic instabilities. While similar fragmentation events occur frequently throughout the ISM, the warm medium surrounding these cold cloudlets induces a natural selection effect wherein small TSAS clouds evaporate quickly and are rare, while large clouds survive longer and become a general property of the ISM.

  6. Atomic scale modeling of boron transient diffusion in silicon

    SciTech Connect

    Caturla, M. J.; Diaz de la Rubia, T.; Foad, M.; Giles, M.; Johnson, M. D.; Law, M.; Lilak, A.

    1998-06-17

    We presents results from a predictive atomic level simulation of Boron diffusion in Silicon under a wide variety of implant and annealing conditions. The parameters for this simulation have been extracted from first principle approximation models and molecular dynamics simulations. The results are compared with experiments showing good agreement in all cases. The parameters and reactions used have been implemented into a continuum-level model simulator.

  7. Atomic-Scale Control of Electron Transport through Single Molecules

    NASA Astrophysics Data System (ADS)

    Wang, Y. F.; Kröger, J.; Berndt, R.; Vázquez, H.; Brandbyge, M.; Paulsson, M.

    2010-04-01

    Tin-phthalocyanine molecules adsorbed on Ag(111) were contacted with the tip of a cryogenic scanning tunneling microscope. Orders-of-magnitude variations of the single-molecule junction conductance were achieved by controllably dehydrogenating the molecule and by modifying the atomic structure of the surface electrode. Nonequilibrium Green’s function calculations reproduce the trend of the conductance and visualize the current flow through the junction, which is guided through molecule-electrode chemical bonds.

  8. Atom-probe for FinFET dopant characterization.

    PubMed

    Kambham, A K; Mody, J; Gilbert, M; Koelling, S; Vandervorst, W

    2011-05-01

    With the continuous shrinking of transistors and advent of new transistor architectures to keep in pace with Moore's law and ITRS goals, there is a rising interest in multigate 3D-devices like FinFETs where the channel is surrounded by gates on multiple surfaces. The performance of these devices depends on the dimensions and the spatial distribution of dopants in source/drain regions of the device. As a result there is a need for new metrology approach/technique to characterize quantitatively the dopant distribution in these devices with nanometer precision in 3D. In recent years, atom probe tomography (APT) has shown its ability to analyze semiconductor and thin insulator materials effectively with sub-nm resolution in 3D. In this paper we will discuss the methodology used to study FinFET-based structures using APT. Whereas challenges and solutions for sample preparation linked to the limited fin dimensions already have been reported before, we report here an approach to prepare fin structures for APT, which based on their processing history (trenches filled with Si) are in principle invisible in FIB and SEM. Hence alternative solutions in locating and positioning them on the APT-tip are presented. We also report on the use of the atom probe results on FinFETs to understand the role of different dopant implantation angles (10° and 45°) when attempting conformal doping of FinFETs and provide a quantitative comparison with alternative approaches such as 1D secondary ion mass spectrometry (SIMS) and theoretical model values. PMID:21288644

  9. Three-dimensional atomic-scale imaging of impurity segregation to line defects

    PubMed

    Blavette; Cadel; Fraczkiewicz; Menand

    1999-12-17

    Clouds of impurity atoms near line defects are believed to affect the plastic deformation of alloys. Three-dimensional atom probe techniques were used to image these so-called Cottrell atmospheres directly. Ordered iron-aluminum alloys (40 atomic percent aluminum) doped with boron (400 atomic parts per million) were investigated on an atomic scale along the <001> direction. A boron enrichment was observed in the vicinity of an <001> edge dislocation. The enriched region appeared as a three-dimensional pipe 5 nanometers in diameter, tangent to the dislocation line. The dislocation was found to be boron-enriched by a factor of 50 (2 atomic percent) relative to the bulk. The local boron enrichment is accompanied by a strong aluminum depletion of 20 atomic percent. PMID:10600736

  10. Atomic-scale imaging of surfaces and interfaces. Materials Research Society Symposium Proceedings, volume 295

    NASA Astrophysics Data System (ADS)

    Biegelsen, David K.; Smith, David J.; Tong, S. Y.

    The gap between imagining and imaging is getting ever smaller. The Atomic-Scale Imaging of Surfaces and Interfaces, Symposium W at the 1992 MRS Fall Meeting in Boston, Massachusetts, brought together researchers using state-of-the-art imaging techniques capable of resolving atomic features. Methods represented were scanning tunneling microscopy (STM), atomic force microscopy (AFM), low energy electron microscopy (LEEM), transmission (TEM) and reflection (REM) electron microscopy, scanning electron microscopy (SEM), atom probe field ion microscopy (APFIM or POSAP), high and low energy external source electron holographies, and internal source electron holographies. Some highlights from the STM papers included discussions of the limitations and future potential of STM as well as current findings. Several papers presented work with STM at elevated temperatures. Jene Golovchenko reviewed STM work showing cooperative diffusion events (Pb on Ge) involving many tens of substrate atoms. Don Eigler focused on atomic manipulation and some of its uses to enable fundamental studies of small atomic clusters.

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

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

    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.

  12. Solid-state electrochemistry on the nanometer and atomic scales: the scanning probe microscopy approach.

    PubMed

    Strelcov, Evgheni; Yang, Sang Mo; Jesse, Stephen; Balke, Nina; Vasudevan, Rama K; Kalinin, Sergei V

    2016-08-01

    Energy technologies of the 21(st) century require an understanding and precise control over ion transport and electrochemistry at all length scales - from single atoms to macroscopic devices. This short review provides a summary of recent studies dedicated to methods of advanced scanning probe microscopy for probing electrochemical transformations in solids at the meso-, nano- and atomic scales. The discussion presents the advantages and limitations of several techniques and a wealth of examples highlighting peculiarities of nanoscale electrochemistry. PMID:27146961

  13. Solid-state electrochemistry on the nanometer and atomic scales: the scanning probe microscopy approach

    DOE PAGESBeta

    Strelcov, Evgheni; Yang, Sang Mo; Jesse, Stephen; Balke, Nina; Vasudevan, Rama K.; Kalinin, Sergei V.

    2016-04-21

    Energy technologies of the 21st century require an understanding and precise control over ion transport and electrochemistry at all length scales – from single atoms to macroscopic devices. Our short review provides a summary of recent studies dedicated to methods of advanced scanning probe microscopy for probing electrochemical transformations in solids at the meso-, nano- and atomic scales. In this discussion we present the advantages and limitations of several techniques and a wealth of examples highlighting peculiarities of nanoscale electrochemistry.

  14. 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

  15. Solid-state electrochemistry on the nanometer and atomic scales: the scanning probe microscopy approach

    NASA Astrophysics Data System (ADS)

    Strelcov, Evgheni; Yang, Sang Mo; Jesse, Stephen; Balke, Nina; Vasudevan, Rama K.; Kalinin, Sergei V.

    2016-07-01

    Energy technologies of the 21st century require an understanding and precise control over ion transport and electrochemistry at all length scales - from single atoms to macroscopic devices. This short review provides a summary of recent studies dedicated to methods of advanced scanning probe microscopy for probing electrochemical transformations in solids at the meso-, nano- and atomic scales. The discussion presents the advantages and limitations of several techniques and a wealth of examples highlighting peculiarities of nanoscale electrochemistry.

  16. A single-atom detector integrated on an atom chip: fabrication, characterization and application

    NASA Astrophysics Data System (ADS)

    Heine, D.; Rohringer, W.; Fischer, D.; Wilzbach, M.; Raub, T.; Loziczky, S.; Liu, XiYuan; Groth, S.; Hessmo, B.; Schmiedmayer, J.

    2010-09-01

    We describe a robust and reliable fluorescence detector for single atoms that is fully integrated on an atom chip. The detector allows spectrally and spatially selective detection of atoms, reaching a single-atom detection efficiency of 66%. It consists of a tapered lensed single-mode fiber for precise delivery of excitation light and a multi-mode fiber to collect the fluorescence. The fibers are mounted in lithographically defined holding structures on the atom chip. Neutral 87Rb atoms propagating freely in a magnetic guide are detected and the noise of their fluorescence emission is analyzed. The variance of the photon distribution allows us to determine the number of detected photons per atom and from there the atom detection efficiency. The second-order intensity correlation function of the fluorescence shows near-perfect photon anti-bunching and signs of damped Rabi oscillations. With simple improvements, one can increase the detection efficiency to 95%.

  17. Atomic-Scale Observations of Catalyst Structures under Reaction Conditions and during Catalysis.

    PubMed

    Tao, Franklin Feng; Crozier, Peter A

    2016-03-23

    Heterogeneous catalysis is a chemical process performed at a solid-gas or solid-liquid interface. Direct participation of catalyst atoms in this chemical process determines the significance of the surface structure of a catalyst in a fundamental understanding of such a chemical process at a molecular level. High-pressure scanning tunneling microscopy (HP-STM) and environmental transmission electron microscopy (ETEM) have been used to observe catalyst structure in the last few decades. In this review, instrumentation for the two in situ/operando techniques and scientific findings on catalyst structures under reaction conditions and during catalysis are discussed with the following objectives: (1) to present the fundamental aspects of in situ/operando studies of catalysts; (2) to interpret the observed restructurings of catalyst and evolution of catalyst structures; (3) to explore how HP-STM and ETEM can be synergistically used to reveal structural details under reaction conditions and during catalysis; and (4) to discuss the future challenges and prospects of atomic-scale observation of catalysts in understanding of heterogeneous catalysis. This Review focuses on the development of HP-STM and ETEM, the in situ/operando characterizations of catalyst structures with them, and the integration of the two structural analytical techniques for fundamentally understanding catalysis. PMID:26955850

  18. Design, fabrication and characterization of tunable external cavity diode laser and atom trapping chips for atomic physics

    NASA Astrophysics Data System (ADS)

    Chuang, Ho-Chiao

    -trapping cell. The fabricated feedthrough atom trapping chips for atomic optics experiments meet both requirements for high current electrical conduction as well as high vacuum sealing. In the atom transistor chips part, we describe a fabrication process using a combination of UV-optical and electron beam lithography to pattern micrometer and nanometer scale copper wires on a single chip. The electrical current test results establish the feasibility of realizing chip-based atom-tunneling experiments.

  19. Evidence for Contact Delocalization in Atomic Scale Friction

    NASA Astrophysics Data System (ADS)

    Abel, D. G.; Krylov, S. Yu.; Frenken, J. W. M.

    2007-10-01

    We analyze an advanced two-spring model with an ultralow effective tip mass to predict nontrivial and physically rich “fine structure” in the atomic stick-slip motion in friction force microscopy (FFM) experiments. We demonstrate that this fine structure is present in recent, puzzling experiments. This shows that the tip apex can be completely or partially delocalized, thus shedding new light on what is measured in FFM and, possibly, what can happen with the asperities that establish the contact between macroscopic sliding bodies.

  20. Perfect electromagnetic absorption at one-atom-thick scale

    SciTech Connect

    Li, Sucheng; Duan, Qian; Li, Shuo; Yin, Qiang; Lu, Weixin; Li, Liang; Hou, Bo; Gu, Bangming; Wen, Weijia

    2015-11-02

    We experimentally demonstrate that perfect electromagnetic absorption can be realized in the one-atom thick graphene. Employing coherent illumination in the waveguide system, the absorbance of the unpatterned graphene monolayer is observed to be greater than 94% over the microwave X-band, 7–13 GHz, and to achieve a full absorption, >99% in experiment, at ∼8.3 GHz. In addition, the absorption characteristic manifests equivalently a wide range of incident angle. The experimental results agree very well with the theoretical calculations. Our work accomplishes the broadband, wide-angle, high-performance absorption in the thinnest material with simple configuration.

  1. Temperature dependence of atomic-scale stick-slip friction.

    PubMed

    Jansen, Lars; Hölscher, Hendrik; Fuchs, Harald; Schirmeisen, André

    2010-06-25

    We report experiments of atomic stick-slip friction on graphite as an explicit function of surface temperature between 100 and 300 K under ultrahigh vacuum conditions. A statistical analysis of the individual stick-slip events as a function of the velocity reveals an agreement with the thermally activated Prandtl-Tomlinson model at all temperatures. Taking into account an explicit temperature-dependence of the attempt frequency all data points collapse onto one single master curve. PMID:20867399

  2. Atomic-scale thermocapillary flow in focused ion beam milling

    SciTech Connect

    Das, K.; Johnson, H. T.; Freund, J. B.

    2015-05-15

    Focused ion beams provide a means of nanometer-scale manufacturing and material processing, which is used for applications such as forming nanometer-scale pores in thin films for DNA sequencing. We investigate such a configuration with Ga{sup +} bombardment of a Si thin-film target using molecular dynamics simulation. For a range of ion intensities in a realistic configuration, a recirculating melt region develops, which is seen to flow with a symmetrical pattern, counter to how it would flow were it driven by the ion momentum flux. Such flow is potentially important for the shape and composition of the formed structures. Relevant stress scales and estimated physical properties of silicon under these extreme conditions support the importance thermocapillary effects. A flow model with Marangoni forcing, based upon the temperature gradient and geometry from the atomistic simulation, indeed reproduces the flow and thus could be used to anticipate such flows and their influence in applications.

  3. Atomic-Scale Studies of Oxides Supported Catalysts by X-ray and Imaging Methods

    NASA Astrophysics Data System (ADS)

    Feng, Zhenxing

    2011-12-01

    Oxide supported metal and metal oxide catalysts have been synthesized by molecular beam epitaxy (MBE) and atomic-layer deposition (ALD). To obtain a general idea of how a catalyst behaves chemically and structurally during reduction-oxidization (redox) reaction at atomic-scale, oxide single crystals with well-defined surfaces are used as supports to grow monolayer (ML) and sub-ML catalysts. Several model catalysis systems are investigated: Pt/SrTiO 3(001), WOX/alpha-Fe2O3(0001), VO X/alpha-TiO2(110) and mixed VOX/WOX/alpha-TiO 2(110). For purposes of comparison the catalysts include a noble metal (Pt), inert oxide (WOX) and active oxide (VOX). The oxide supports are categorized as a reducible substrate, alpha-Fe2 O3(0001), and non-reducible substrates, alpha-TiO 2(110) and SrTiO3(001). To obtain in situ information, a variety of X-ray and scanning imaging methods have been applied together to study the atomic-scale surface morphology, structure and cation dynamics during chemical reactions. These characterization techniques are: X-ray standing wave (XSW), grazing-incident small angle X-ray scattering (GISAXS), X-ray absorption fine structure (XAFS), X-ray reflectivity (XRR), X-ray fluorescence (XRF), X-ray photoelectron spectroscopy (XPS), atomic-force microscopy (AFM) and scanning electron microscopy (SEM). Our studies show that different combinations of catalysts and substrates give distinct structural and chemical state changes in redox reactions. For MBE deposited sub-monolayer (sub-ML) Pt on the 2 x 1 SrTiO 3(001) surface, AFM shows the formation of nanoparticles and XSW atomic imaging shows that these nanoparticles are composed of Pt face-centered-cubic nanocrystals with cube-on-cube epitaxy coherent to the substrate unit cell. Different Pt coverages lead to differences in the observed XSW image of the interfacial structure, which is explained by the Pt-Pt interaction becoming stronger than the Pt-substrate interaction as the coverage is increased from 0.2 to

  4. Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Hu, Y. C.; Guan, P. F.; Li, M. Z.; Liu, C. T.; Yang, Y.; Bai, H. Y.; Wang, W. H.

    2016-06-01

    Heterogeneity is commonly believed to be intrinsic to metallic glasses (MGs). Nevertheless, how to distinguish and characterize the heterogeneity at the atomic level is still debated. Based on the extensive molecular dynamics simulations that combine isoconfigurational ensemble and atomic pinning methods, we directly reveal that MG contains flow units and the elastic matrix which can be well distinguished by their distinctive atomic-level responsiveness and mechanical performance. The microscopic features of the flow units, such as the shape, spatial distribution dimensionality, and correlation length, are characterized from atomic position analyses. Furthermore, the correlation between the flow units and the landscape of energy state, free volume, atomic-level stress, and especially the local bond orientational order parameter is discussed.

  5. Characterization and Detection of Biological Weapons with Atomic Force Microscopy

    SciTech Connect

    Malkin, A J; Plomp, M; Leighton, T J; McPherson, A

    2006-09-25

    Critical gaps exist in our capabilities to rapidly characterize threat agents which could be used in attacks on facilities and military forces. DNA-based PCR and immunoassay-based techniques provide unique identification of species, strains and protein signatures of pathogens. However, differentiation between naturally occurring and weaponized bioagents and the identification of formulation signatures are beyond current technologies. One of the most effective and often the only definitive means to identify a threat agent is by its direct visualization. Atomic force microscopy (AFM) is a rapid imaging technique that covers the size range of most biothreat agents (several nanometers to tens of microns), is capable of resolving pathogen morphology and structure, and could be developed into a portable device for biological weapons (BW) field characterization. AFM can detect pathogens in aerosol, liquid, surface and soil samples while concomitantly acquiring their weaponization and threat agent digital signatures. BW morphological and structural signatures, including modifications to pathogen microstructural architecture and topology that occur during formulation and weaponization, provide the means for their differentiation from crude or purified unformulated agent, processing signatures, as well as assessment of their potential for dispersion, inhalation and environmental persistence. AFM visualization of pathogen morphology and architecture often provides valuable digital signatures and allows direct detection and identification of threat agents. We have demonstrated that pathogens, spanning the size range from several nanometers for small agricultural satellite viruses to almost half micron for pox viruses, and to several microns for bacteria and bacterial spores, can be visualized by AFM under physiological conditions to a resolution of {approx}20-30 {angstrom}. We have also demonstrated that viruses from closely related families could be differentiated by AFM on

  6. An algorithm for the Italian atomic time scale

    NASA Technical Reports Server (NTRS)

    Cordara, F.; Vizio, G.; Tavella, P.; Pettiti, V.

    1994-01-01

    During the past twenty years, the time scale at the IEN has been realized by a commercial cesium clock, selected from an ensemble of five, whose rate has been continuously steered towards UTC to maintain a long term agreement within 3 x 10(exp -13). A time scale algorithm, suitable for a small clock ensemble and capable of improving the medium and long term stability of the IEN time scale, has been recently designed taking care of reducing the effects of the seasonal variations and the sudden frequency anomalies of the single cesium clocks. The new time scale, TA(IEN), is obtained as a weighted average of the clock ensemble computed once a day from the time comparisons between the local reference UTC(IEN) and the single clocks. It is foreseen to include in the computation also ten cesium clocks maintained in other Italian laboratories to further improve its reliability and its long term stability. To implement this algorithm, a personal computer program in Quick Basic has been prepared and it has been tested at the IEN time and frequency laboratory. Results obtained using this algorithm on the real clocks data relative to a period of about two years are presented.

  7. Electronic and Atomic-Scale Properties of Ultraflat CVD Graphene

    NASA Astrophysics Data System (ADS)

    Gutierrez, Christopher; Rosenthal, Ethan; Dadgar, Ali; Brown, Lola; Lochocki, Edward; Shen, Kyle; Park, Jiwoong; Pasupathy, Abhay

    2014-03-01

    Chemical vapor deposition (CVD) growth on copper foils has proven to be a reliable and cost-effective method for the production of graphene. However, most films grown by this method suffer from misoriented graphene grains as well as topographic roughness due to the polycrystallinity of the underlying copper foil substrate. Recent methods of copper foil treatment have allowed for the growth of graphene predominantly on large single crystal Cu(111) facets. In this talk we discuss scanning tunneling microscope (STM) measurements on such samples that reveal large terraces and atomically-resolved images that allow us to analyze the graphene-copper interaction during the growth. Scanning tunneling spectroscopy (STS) measurements and mapping are further employed to probe the electronic interaction between the graphene and copper substrate.

  8. Lateral vibration effects in atomic-scale friction

    SciTech Connect

    Roth, R.; Fajardo, O. Y.; Mazo, J. J.; Meyer, E.; Gnecco, E.

    2014-02-24

    The influence of lateral vibrations on the stick-slip motion of a nanotip elastically pulled on a flat crystal surface is studied by atomic force microscopy measurements on a NaCl(001) surface in ultra-high vacuum. The slippage of the nanotip across the crystal lattice is anticipated at increasing driving amplitude, similarly to what is observed in presence of normal vibrations. This lowers the average friction force, as explained by the Prandtl-Tomlinson model with lateral vibrations superimposed at finite temperature. Nevertheless, the peak values of the lateral force, and the total energy losses, are expected to increase with the excitation amplitude, which may limit the practical relevance of this effect.

  9. Review of time scales. [Universal Time-Ephemeris Time-International Atomic Time

    NASA Technical Reports Server (NTRS)

    Guinot, B.

    1974-01-01

    The basic time scales are presented: International Atomic Time, Universal Time, and Universal Time (Coordinated). These scales must be maintained in order to satisfy specific requirements. It is shown how they are obtained and made available at a very high level of precision.

  10. Characterization of ultrathin SiO x layers formed on a spatially controlled atomic-step-free Si(001) surface

    NASA Astrophysics Data System (ADS)

    Ando, Atsushi; Sakamoto, Kunihiro; Miki, Kazushi; Matsumoto, Kazuhiko; Sakamoto, Tsunenori

    1999-04-01

    We have demonstrated the characterizations of the morphologies and local electrical properties of ultrathin (<5 nm) SiO x/Si(001) structures that were formed by thermal oxidation of a spatially controlled atomic-step-free Si(001) surface. Both the SiO x surface and the SiO x/Si(001) interface had good morphology, with root-mean-square values of roughness, less than 0.12 nm. In contrast, spatial differences were observed in the local electrical properties measured using an atomic force microscope (AFM) with nanometer scale resolution.

  11. Atomic force microscopy of atomic-scale ledges and etch pits formed during dissolution of quartz

    NASA Technical Reports Server (NTRS)

    Gratz, A. J.; Manne, S.; Hansma, P. K.

    1991-01-01

    The processes involved in the dissolution and growth of crystals are closely related. Atomic force microscopy (AFM) of faceted pits (called negative crystals) formed during quartz dissolution reveals subtle details of these underlying physical mechanisms for silicates. In imaging these surfaces, the AFM detected ledges less than 1 nm high that were spaced 10 to 90 nm apart. A dislocation pit, invisible to optical and scanning electron microscopy measurements and serving as a ledge source, was also imaged. These observations confirm the applicability of ledge-motion models to dissolution and growth of silicates; coupled with measurements of dissolution rate on facets, these methods provide a powerful tool for probing mineral surface kinetics.

  12. The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations

    ERIC Educational Resources Information Center

    Teo, Boon K.; Li, Wai-Kee

    2011-01-01

    This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…

  13. Surface characterization of silica glass substrates treated by atomic hydrogen

    SciTech Connect

    Inoue, Hiroyuki; Masuno, Atsunobu; Ishibashi, Keiji; Tawarayama, Hiromasa; Zhang, Yingjiu; Utsuno, Futoshi; Koya, Kazuo; Fujinoki, Akira; Kawazoe, Hiroshi

    2013-12-15

    Silica glass substrates with very flat surfaces were exposed to atomic hydrogen at different temperatures and durations. An atomic force microscope was used to measure root-mean-square (RMS) roughness and two-dimensional power spectral density (PSD). In the treatment with atomic hydrogen up to 900 °C, there was no significant change in the surface. By the treatment at 1000 °C, the changes in the RMS roughness and the PSD curves were observed. It was suggested that these changes were caused by etching due to reactions of atomic hydrogen with surface silica. By analysis based on the k-correlation model, it was found that the spatial frequency of the asperities became higher with an increase of the treatment time. Furthermore, the data showed that atomic hydrogen can flatten silica glass surfaces by controlling heat-treatment conditions. - Highlights: • Silica glass surface was treated by atomic hydrogen at various temperatures. • Surface roughness was measured by an atomic force microscope. • Roughness data were analyzed by two-dimensional power spectral density. • Atomic hydrogen can flatten silica glass surfaces.

  14. Electron-Atom Ionization Calculations using Propagating Exterior Complex Scaling

    NASA Astrophysics Data System (ADS)

    Bartlett, Philip

    2007-10-01

    The exterior complex scaling method (Science 286 (1999) 2474), pioneered by Rescigno, McCurdy and coworkers, provided highly accurate ab initio solutions for electron-hydrogen collisions by directly solving the time-independent Schr"odinger equation in coordinate space. An extension of this method, propagating exterior complex scaling (PECS), was developed by Bartlett and Stelbovics (J. Phys. B 37 (2004) L69, J. Phys. B 39 (2006) R379) and has been demonstrated to provide computationally efficient and accurate calculations of ionization and scattering cross sections over a large range of energies below, above and near the ionization threshold. An overview of the PECS method for three-body collisions and the computational advantages of its propagation and iterative coupling techniques will be presented along with results of: (1) near-threshold ionization of electron-hydrogen collisions and the Wannier threshold laws, (2) scattering cross section resonances below the ionization threshold, and (3) total and differential cross sections for electron collisions with excited targets and hydrogenic ions from low through to high energies. Recently, the PECS method has been extended to solve four-body collisions using time-independent methods in coordinate space and has initially been applied to the s-wave model for electron-helium collisions. A description of the extensions made to the PECS method to facilitate these significantly more computationally demanding calculations will be given, and results will be presented for elastic, single-excitation, double-excitation, single-ionization and double-ionization collisions.

  15. Characterizing the effects of scale and heating rate on micro-scale explosive ignition criteria.

    SciTech Connect

    Hafenrichter, Everett Shingo; Pahl, Robert J.

    2005-01-01

    Laser diode ignition experiments were conducted in an effort to characterize the effects of scale and heating rate on micro-scale explosive ignition criteria. Over forty experiments were conducted with various laser power densities and laser spot sizes. In addition, relatively simple analytical and numerical calculations were performed to assist with interpretation of the experimental data and characterization of the explosive ignition criteria.

  16. Fast Atomic-Scale Chemical Imaging of Crystalline Materials and Dynamic Phase Transformations.

    PubMed

    Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F; Spoerke, Erik David; Pan, Wei; Zuo, Jian Min

    2016-04-13

    Atomic-scale phenomena fundamentally influence materials form and function that makes the ability to locally probe and study these processes critical to advancing our understanding and development of materials. Atomic-scale chemical imaging by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) is a powerful approach to investigate solid crystal structures. Inefficient X-ray emission and collection, however, require long acquisition times (typically hundreds of seconds), making the technique incompatible with electron-beam sensitive materials and study of dynamic material phenomena. Here we describe an atomic-scale STEM-EDS chemical imaging technique that decreases the acquisition time to as little as one second, a reduction of more than 100 times. We demonstrate this new approach using LaAlO3 single crystal and study dynamic phase transformation in beam-sensitive Li[Li0.2Ni0.2Mn0.6]O2 (LNMO) lithium ion battery cathode material. By capturing a series of time-lapsed chemical maps, we show for the first time clear atomic-scale evidence of preferred Ni-mobility in LNMO transformation, revealing new kinetic mechanisms. These examples highlight the potential of this approach toward temporal, atomic-scale mapping of crystal structure and chemistry for investigating dynamic material phenomena. PMID:26943670

  17. Wafer-scale process and materials optimization in cross-flow atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Lecordier, Laurent Christophe

    The exceptional thickness control (atomic scale) and conformality (uniformity over nanoscale 3D features) of atomic layer deposition (ALD) has made it the process of choice for numerous applications from microelectronics to nanotechnology, and for a wide variety of ALD processes and resulting materials. While its benefits derive from self-terminated chemisorbed reactions of alternatively supplied gas precursors, identifying a suitable process window in which ALD's benefits are realized can be a challenge, even in favorable cases. In this work, a strategy exploiting in-situ gas phase sensing in conjunction with ex-situ measurements of the film properties at the wafer scale is employed to explore and optimize the prototypical Al2O3 ALD process. Downstream mass-spectrometry is first used to rapidly identify across the [H2O x Al(CH3)3] process space the exposure conditions leading to surface saturation. The impact of precursor doses outside as well as inside the parameter space outlined by mass-spectrometry is then investigated by characterizing film properties across 100 mm wafer using spectroscopic ellipsometry, CV and IV electrical characterization, XPS and SIMS. Under ideal dose conditions, excellent thickness uniformity was achieved (1sigma/mean<1%) in conjunction with a deposition rate and electrical properties in good agreement with best literature data. As expected, under-dosing of precursor results in depletion of film growth in the flow direction across the wafer surface. Since adsorbed species are reactive with respect to subsequent dose of the complementary precursor, such depletion magnifies non-uniformities as seen in the cross-flow reactor, thereby decorating deviations from a suitable ALD process recipe. Degradation of the permittivity and leakage current density across the wafer was observed though the film composition remained unchanged. Upon higher water dose in the over-exposure regime, deposition rates increased by up to 40% while the uniformity

  18. Quantum mechanical study of the coupling of plasmon excitations to atomic-scale electron transport

    SciTech Connect

    Song Peng; Nordlander, Peter; Gao Shiwu

    2011-02-21

    The coupling of optical excitation and electron transport through a sodium atom in a plasmonic dimer junction is investigated using time-dependent density functional theory. The optical absorption and dynamic conductance is determined as a function of gap size. Surface plasmons are found to couple to atomic-scale transport through several different channels including dipolar, multipolar, and charge transfer plasmon modes. These findings provide insight into subnanoscale couplings of plasmons and atoms, a subject of general interest in plasmonics and molecular electronics.

  19. The Design, Fabrication and Characterization of a Transparent Atom Chip

    PubMed Central

    Chuang, Ho-Chiao; Huang, Chia-Shiuan; Chen, Hung-Pin; Huang, Chi-Sheng; Lin, Yu-Hsin

    2014-01-01

    This study describes the design and fabrication of transparent atom chips for atomic physics experiments. A fabrication process was developed to define the wire patterns on a transparent glass substrate to create the desired magnetic field for atom trapping experiments. An area on the chip was reserved for the optical access, so that the laser light can penetrate directly through the glass substrate for the laser cooling process. Furthermore, since the thermal conductivity of the glass substrate is poorer than other common materials for atom chip substrate, for example silicon, silicon carbide, aluminum nitride. Thus, heat dissipation copper blocks are designed on the front and back of the glass substrate to improve the electrical current conduction. The testing results showed that a maximum burnout current of 2 A was measured from the wire pattern (with a width of 100 μm and a height of 20 μm) without any heat dissipation design and it can increase to 2.5 A with a heat dissipation design on the front side of the atom chips. Therefore, heat dissipation copper blocks were designed and fabricated on the back of the glass substrate just under the wire patterns which increases the maximum burnout current to 4.5 A. Moreover, a maximum burnout current of 6 A was achieved when the entire backside glass substrate was recessed and a thicker copper block was electroplated, which meets most requirements of atomic physics experiments. PMID:24922456

  20. Probing Charges on the Atomic Scale by Means of Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Albrecht, F.; Repp, J.; Fleischmann, M.; Scheer, M.; Ondráček, M.; Jelínek, P.

    2015-08-01

    Kelvin probe force spectroscopy was used to characterize the charge distribution of individual molecules with polar bonds. Whereas this technique represents the charge distribution with moderate resolution for large tip-molecule separations, it fails for short distances. Here, we introduce a novel local force spectroscopy technique which allows one to better disentangle electrostatic from other contributions in the force signal. It enables one to obtain charge-related maps at even closer tip-sample distances, where the lateral resolution is further enhanced. This enhanced resolution allows one to resolve contrast variations along individual polar bonds.

  1. Probing Charges on the Atomic Scale by Means of Atomic Force Microscopy.

    PubMed

    Albrecht, F; Repp, J; Fleischmann, M; Scheer, M; Ondráček, M; Jelínek, P

    2015-08-14

    Kelvin probe force spectroscopy was used to characterize the charge distribution of individual molecules with polar bonds. Whereas this technique represents the charge distribution with moderate resolution for large tip-molecule separations, it fails for short distances. Here, we introduce a novel local force spectroscopy technique which allows one to better disentangle electrostatic from other contributions in the force signal. It enables one to obtain charge-related maps at even closer tip-sample distances, where the lateral resolution is further enhanced. This enhanced resolution allows one to resolve contrast variations along individual polar bonds. PMID:26317733

  2. Multi-scale characterization of topographic anisotropy

    NASA Astrophysics Data System (ADS)

    Roy, S. G.; Koons, P. O.; Osti, B.; Upton, P.; Tucker, G. E.

    2016-05-01

    We present the every-direction variogram analysis (EVA) method for quantifying orientation and scale dependence of topographic anisotropy to aid in differentiation of the fluvial and tectonic contributions to surface evolution. Using multi-directional variogram statistics to track the spatial persistence of elevation values across a landscape, we calculate anisotropy as a multiscale, direction-sensitive variance in elevation between two points on a surface. Tectonically derived topographic anisotropy is associated with the three-dimensional kinematic field, which contributes (1) differential surface displacement and (2) crustal weakening along fault structures, both of which amplify processes of surface erosion. Based on our analysis, tectonic displacements dominate the topographic field at the orogenic scale, while a combination of the local displacement and strength fields are well represented at the ridge and valley scale. Drainage network patterns tend to reflect the geometry of underlying active or inactive tectonic structures due to the rapid erosion of faults and differential uplift associated with fault motion. Regions that have uniform environmental conditions and have been largely devoid of tectonic strain, such as passive coastal margins, have predominantly isotropic topography with typically dendritic drainage network patterns. Isolated features, such as stratovolcanoes, are nearly isotropic at their peaks but exhibit a concentric pattern of anisotropy along their flanks. The methods we provide can be used to successfully infer the settings of past or present tectonic regimes, and can be particularly useful in predicting the location and orientation of structural features that would otherwise be impossible to elude interpretation in the field. Though we limit the scope of this paper to elevation, EVA can be used to quantify the anisotropy of any spatially variable property.

  3. Phase-operation for conduction electron by atomic-scale scattering via single point-defect

    SciTech Connect

    Nagaoka, Katsumi Yaginuma, Shin; Nakayama, Tomonobu

    2014-03-17

    In order to propose a phase-operation technique for conduction electrons in solid, we have investigated, using scanning tunneling microscopy, an atomic-scale electron-scattering phenomenon on a 2D subband state formed in Si. Particularly, we have noticed a single surface point-defect around which a standing-wave pattern created, and a dispersion of scattering phase-shifts by the defect-potential against electron-energy has been measured. The behavior is well-explained with appropriate scattering parameters: the potential height and radius. This result experimentally proves that the atomic-scale potential scattering via the point defect enables phase-operation for conduction electrons.

  4. Generalization of atoms-in-molecules theory to include independent scaling of inner and outer shells

    NASA Astrophysics Data System (ADS)

    Ellison, Frank O.; Chen, Cheng

    1984-12-01

    Scaled atoms-in-molecules (SAIM) theory is required for obtaining diatomic fragment eigenvectors, and often useful for providing diatomic fragment potential energy curves, needed as input in the scaled diatomic-in-molecules (SDIM) method. Independent scaling of inner shells and valence shells is not admitted in the current formulation of SAIM. A new extension is developed here in which atomic eigenfunctions are partitioned into inner-shell and outer-shell components. These component functions are rigorously defined as solutions of two simultaneous eigenvalue equations; the Hamiltonians in these equations add to yield the original total atomic Hamiltonian. The component Hamiltonians so defined are shown to contain potential energy functions which are approximately homogeneous functions of degree minus one; hence, Coulomb-like. Thus, the inner-shell and outer-shell eigenfunctions may be scaled independently using methods generalized from standard scaled atoms-in-molecules (SAIM) theory. Preliminary applications to LiH, BeH, and Li2, and their positive ions, yield dissociation energies accurate to 7 kcal/mol or better.

  5. Enhanced noise at high bias in atomic-scale Au break junctions.

    PubMed

    Chen, Ruoyu; Wheeler, Patrick J; Di Ventra, M; Natelson, D

    2014-01-01

    Heating in nanoscale systems driven out of equilibrium is of fundamental importance, has ramifications for technological applications, and is a challenge to characterize experimentally. Prior experiments using nanoscale junctions have largely focused on heating of ionic degrees of freedom, while heating of the electrons has been mostly neglected. We report measurements in atomic-scale Au break junctions, in which the bias-driven component of the current noise is used as a probe of the electronic distribution. At low biases (<150 mV) the noise is consistent with expectations of shot noise at a fixed electronic temperature. At higher biases, a nonlinear dependence of the noise power is observed. We consider candidate mechanisms for this increase, including flicker noise (due to ionic motion), heating of the bulk electrodes, nonequilibrium electron-phonon effects, and local heating of the electronic distribution impinging on the ballistic junction. We find that flicker noise and bulk heating are quantitatively unlikely to explain the observations. We discuss the implications of these observations for other nanoscale systems, and experimental tests to distinguish vibrational and electron interaction mechanisms for the enhanced noise. PMID:24573177

  6. Shock wave propagation in semi-crystalline polyethylene: An atomic-scale investigation

    NASA Astrophysics Data System (ADS)

    Elder, Robert M.; O'Connor, Thomas C.; Yeh, In-Chul; Chantawansri, Tanya L.; Sirk, Timothy W.; Robbins, Mark O.; Andzelm, Jan W.

    Highly oriented polyethylene (PE) fibers are used in protection applications, therefore elucidation of their response under high strain-rate impact events is vital. Although PE fibers can have high crystallinity (>95%), they also contain defects such as amorphous domains. Using molecular dynamics simulations, we investigate shock propagation through crystalline, amorphous, and semi-crystalline PE. We generate compressive shock waves of varying strength, quantify their dynamics, and characterize their effect on material properties at the atomic scale. In the semi-crystalline PE model, the differing density and molecular order of amorphous PE and crystalline PE result in differing shock impedances, which causes reflection and refraction of shock waves at interfaces between the phases. We quantify the properties (e.g. pressure, velocity) of the reflected and refracted waves, which differ from those of the incident wave, and compare with results from impedance matching. We also examine the reflection, absorption, and transmission of energy at the crystalline-amorphous interface. Depending on shock strength, amorphous defects can dissipate shock energy, which attenuates the shock and leads to effects such as localized heating.

  7. Enhanced noise at high bias in atomic-scale Au break junctions

    PubMed Central

    Chen, Ruoyu; Wheeler, Patrick J.; Di Ventra, M.; Natelson, D.

    2014-01-01

    Heating in nanoscale systems driven out of equilibrium is of fundamental importance, has ramifications for technological applications, and is a challenge to characterize experimentally. Prior experiments using nanoscale junctions have largely focused on heating of ionic degrees of freedom, while heating of the electrons has been mostly neglected. We report measurements in atomic-scale Au break junctions, in which the bias-driven component of the current noise is used as a probe of the electronic distribution. At low biases (<150 mV) the noise is consistent with expectations of shot noise at a fixed electronic temperature. At higher biases, a nonlinear dependence of the noise power is observed. We consider candidate mechanisms for this increase, including flicker noise (due to ionic motion), heating of the bulk electrodes, nonequilibrium electron-phonon effects, and local heating of the electronic distribution impinging on the ballistic junction. We find that flicker noise and bulk heating are quantitatively unlikely to explain the observations. We discuss the implications of these observations for other nanoscale systems, and experimental tests to distinguish vibrational and electron interaction mechanisms for the enhanced noise. PMID:24573177

  8. Geometric Characterization of Carbon Nanotubes by Atomic Force Microscopy in Conjunction with a Tip Characterizer

    NASA Astrophysics Data System (ADS)

    Wang, Chunmei; Itoh, Hiroshi; Homma, Yoshikazu; Sun, Jielin; Hu, Jun; Ichimura, Shingo

    2008-07-01

    An atomic force microscopy (AFM) probe tip characterizer with 14 line and space structures and two knife edges was fabricated by means of a superlattice technique. The shape of a probe tip both before and after AFM imaging was acquired by this tip characterizer with general variations <1.5 nm; depending on imaging conditions. The geometric structures of carbon nanotubes (CNTs) on a SiO2 substrate were studied by dynamic mode AFM in conjunction with this tip characterizer. Contact points between the tip and the CNTs were detected by observing changes in the AFM phase images. A modified CNT width correction model was established to calculate the estimated and upper-limit widths of two CNTs. The experimental results showed that imaging under a weak attractive force was suitable for obtaining accurate CNT height measurements, whereas a weak repulsive force provided the most accurate widths. Differing heights and widths between the two CNTs suggested that one CNT was double-walled, whereas the other had more than two walls; these results agree with transmission electron microscopy (TEM) measurements of the CNTs.

  9. Atomic-scale imaging of albite feldspar, calcium carbonate, rectorite, and bentonite using atomic-force microscopy

    NASA Astrophysics Data System (ADS)

    Drake, Barney; Hellmann, Roland; Sikes, C. Steven; Occelli, Mario L.

    1992-05-01

    Atomic force microscopy (AFM) was used to investigate the (010) surface of Amelia albite, the basal and (001) planes of CaCO3 (calcite), and the basal planes of rectorite and bentonite. Atomic scale images of the albite surface show six sided, interconnected en-echelon rings. Fourier transforms of the surface scans reveal two primary nearest neighbor distances of 4.7 and 4.9 +/- 0.5 angstroms. Analysis of the images using a 6 angstroms thick projection of the bulk structure was performed. Close agreement between the projection and the images suggests the surface is very close to an ideal termination of the bulk structure. Images of the calcite basal plane show a hexagonal array of Ca atoms measured to within +/- 0.3 angstroms of the 4.99 angstroms predicted by x-ray diffraction data. Putative images of the (001) plane of carbonate ions, with hexagonal 5 angstroms spacing, are also presented and discussed. Basal plane images of rectorite show hexagonal symmetry with 9.1 +/- 2.5 angstroms spacing, while bentonite results reveal a 4.9 +/- 0.5 angstroms nearest neighbor spacing.

  10. Atomic-scale calculations of interfacial structures and their properties in electronic materials

    NASA Astrophysics Data System (ADS)

    Liang, Tao

    With the tremendous increase in computational power over the last two decades as well as the continuous shrinkage of Si-based Metal Oxide Semiconductor Field Effect Transistors (MOSFET), quantum mechanically based ab initio methods become indispensable tools in nano-scale device engineering. In this work, atomistic simulations including ab initio, nudged elastic band (NEB) and kinetic Monte Carlo methods have been used to (1) calculate the dopant segregation energy at silicon/gate oxide interfaces; (2) characterize the Si:Ge/SiO2 interfacial structure; (3) study the effects of impurity atoms on the diffusion process at Al and Al(Cu) grain boundaries. Using VASP, an ab initio simulation package, we calculated B segregation energy at different atomic sites in perfect and defected Si/SiO 2 interfaces and arsenic segregation energy in Si/LaAlO3 structures. With the presence of O vacancies and H in B doped systems, the predicted segregation energy is 0.85 eV for neutral systems and 1.12 eV for negatively charged systems, which is consistent with experimental measurements (0.51 to 1.47 eV). Recent ab initio structure calculations have examined the stability of various Si(001)/LaAlO3 interfaces and find that a LaO terminated interface with La deficiency or perfect stoichiometry depending on oxygen partial pressure has the lowest energy. Focussing on the La deficient Si/LaAlO3 interfacial structure, we find that the arsenic prefers energetically not to segregate into LaAlO3 nor does it pile up in front of the interface. In combation of atomic-resolution Z-contrast imaging and electron energy loss spectroscopy (EELS), we theorectically calculated the band structure and EELS of a Ge/SiO2 interface. We actually found a chemically abrupt Ge/SiO2 interface, which has never been reported before and which is quite desirable for applications. Furthermore, we formulated a kinetic Monte Carlo model to simulate the oxidation process of Ge ion-implanted Si. Our modeling suggests the

  11. Time scaling with efficient time-propagation techniques for atoms and molecules in pulsed radiation fields

    SciTech Connect

    Hamido, Aliou; Frapiccini, Ana Laura; Piraux, Bernard; Eiglsperger, Johannes; Madronero, Javier; Mota-Furtado, Francisca; O'Mahony, Patrick

    2011-07-15

    We present an ab initio approach to solving the time-dependent Schroedinger equation to treat electron- and photon-impact multiple ionization of atoms or molecules. It combines the already known time-scaled coordinate method with a high-order time propagator based on a predictor-corrector scheme. In order to exploit in an optimal way the main advantage of the time-scaled coordinate method, namely, that the scaled wave packet stays confined and evolves smoothly toward a stationary state, of which the squared modulus is directly proportional to the electron energy spectra in each ionization channel, we show that the scaled bound states should be subtracted from the total scaled wave packet. In addition, our detailed investigations suggest that multiresolution techniques like, for instance, wavelets are the most appropriate ones to represent the scaled wave packet spatially. The approach is illustrated in the case of the interaction of a one-dimensional model atom as well as atomic hydrogen with a strong oscillating field.

  12. Characterizing absolute piezoelectric microelectromechanical system displacement using an atomic force microscope

    SciTech Connect

    Evans, J. Chapman, S.

    2014-08-14

    Piezoresponse Force Microscopy (PFM) is a popular tool for the study of ferroelectric and piezoelectric materials at the nanometer level. Progress in the development of piezoelectric MEMS fabrication is highlighting the need to characterize absolute displacement at the nanometer and Ångstrom scales, something Atomic Force Microscopy (AFM) might do but PFM cannot. Absolute displacement is measured by executing a polarization measurement of the ferroelectric or piezoelectric capacitor in question while monitoring the absolute vertical position of the sample surface with a stationary AFM cantilever. Two issues dominate the execution and precision of such a measurement: (1) the small amplitude of the electrical signal from the AFM at the Ångstrom level and (2) calibration of the AFM. The authors have developed a calibration routine and test technique for mitigating the two issues, making it possible to use an atomic force microscope to measure both the movement of a capacitor surface as well as the motion of a micro-machine structure actuated by that capacitor. The theory, procedures, pitfalls, and results of using an AFM for absolute piezoelectric measurement are provided.

  13. Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

    PubMed Central

    Chi, Miaofang; Wang, Chao; Lei, Yinkai; Wang, Guofeng; Li, Dongguo; More, Karren L.; Lupini, Andrew; Allard, Lawrence F.; Markovic, Nenad M.; Stamenkovic, Vojislav R.

    2015-01-01

    The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. This work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance. PMID:26576477

  14. Molecular Dynamics Simulations from SNL's Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

    DOE Data Explorer

    Plimpton, Steve; Thompson, Aidan; Crozier, Paul

    LAMMPS (http://lammps.sandia.gov/index.html) stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a code that can be used to model atoms or, as the LAMMPS website says, as a parallel particle simulator at the atomic, meso, or continuum scale. This Sandia-based website provides a long list of animations from large simulations. These were created using different visualization packages to read LAMMPS output, and each one provides the name of the PI and a brief description of the work done or visualization package used. See also the static images produced from simulations at http://lammps.sandia.gov/pictures.html The foundation paper for LAMMPS is: S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995), but the website also lists other papers describing contributions to LAMMPS over the years.

  15. Linear scaling approach for atomistic calculation of excitonic properties of 10-million-atom nanostructures

    NASA Astrophysics Data System (ADS)

    RóŻański, Piotr T.; Zieliński, Michał

    2016-07-01

    Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact that excitonic spectra details arise from atomic-scale contributions that must be integrated over a large spatial domain containing a million and more atoms. In this work we present a step-by-step solution to this problem: a combined empirical tight-binding and configuration interaction scheme that unites linearly scaling computational time with the essentials of the atomistic modeling. We benchmark our method on the example of well-studied self-assembled InAs/GaAs quantum dots. Next, we apply our atomistic approach to crystal phase quantum dots containing more than 10 million atoms.

  16. Large Scale Flame Spread Environmental Characterization Testing

    NASA Technical Reports Server (NTRS)

    Clayman, Lauren K.; Olson, Sandra L.; Gokoghi, Suleyman A.; Brooker, John E.; Ferkul, Paul V.; Kacher, Henry F.

    2013-01-01

    Under the Advanced Exploration Systems (AES) Spacecraft Fire Safety Demonstration Project (SFSDP), as a risk mitigation activity in support of the development of a large-scale fire demonstration experiment in microgravity, flame-spread tests were conducted in normal gravity on thin, cellulose-based fuels in a sealed chamber. The primary objective of the tests was to measure pressure rise in a chamber as sample material, burning direction (upward/downward), total heat release, heat release rate, and heat loss mechanisms were varied between tests. A Design of Experiments (DOE) method was imposed to produce an array of tests from a fixed set of constraints and a coupled response model was developed. Supplementary tests were run without experimental design to additionally vary select parameters such as initial chamber pressure. The starting chamber pressure for each test was set below atmospheric to prevent chamber overpressure. Bottom ignition, or upward propagating burns, produced rapid acceleratory turbulent flame spread. Pressure rise in the chamber increases as the amount of fuel burned increases mainly because of the larger amount of heat generation and, to a much smaller extent, due to the increase in gaseous number of moles. Top ignition, or downward propagating burns, produced a steady flame spread with a very small flat flame across the burning edge. Steady-state pressure is achieved during downward flame spread as the pressure rises and plateaus. This indicates that the heat generation by the flame matches the heat loss to surroundings during the longer, slower downward burns. One heat loss mechanism included mounting a heat exchanger directly above the burning sample in the path of the plume to act as a heat sink and more efficiently dissipate the heat due to the combustion event. This proved an effective means for chamber overpressure mitigation for those tests producing the most total heat release and thusly was determined to be a feasible mitigation

  17. Atomic Scale Study of Interfaces Involved in Epitaxial Fe/MgO/Fe Magnetic Tunnel Junctions

    SciTech Connect

    Andrieu, S.; Serra, R.; Bonell, F.; Tiusan, C.; Calmels, L.; Snoeck, E.; Varela del Arco, Maria; Pennycook, Stephen J; Walls, M.; Colliex, C.

    2009-01-01

    Epitaxial Fe/MgO/Fe(001) magnetic tunnel junctions grown by Molecular Beam Epitaxy have been studied by using spatially resolved Electron Energy Loss Spectroscopy (EELS). The structure, the chemical composition as well as the bonding variations across the interfaces were investigated up to the atomic scale.

  18. Scale-Space Mutual Information for Textural-Patterns Characterization

    SciTech Connect

    Seedahmed, Gamal H.; Ward, Andy L.

    2005-08-22

    The essence of image texture is typically understood by two aspects. First, within a texture-pattern there is a significant variation in intensity values between nearby pixels. Second, texture is a homogeneous property at some spatial scale larger than the spatial resolution of the image. Motivated by the essential aspects of image texture, this paper proposes a novel methodology that combines the use of scale-space and mutual information to characterize textural-patterns. Scale-space offers the mechanism for a multi-scale representation of the image, which will be used to address the scale aspect of texture. On the other hand, mutual information provides a measure to quantify the dependency relationship across the scale-space. It has been found that the proposed methodology has the potential to capture different properties of texture such as periodicity, scale, fineness, coarseness, and spatial extent or size. Practical examples are provided to demonstrate the applicability of the proposed methodology.

  19. Atomic-scale control of competing electronic phases in ultrathin LaNiO₃.

    PubMed

    King, P D C; Wei, H I; Nie, Y F; Uchida, M; Adamo, C; Zhu, S; He, X; Božović, I; Schlom, D G; Shen, K M

    2014-06-01

    In an effort to scale down electronic devices to atomic dimensions, the use of transition-metal oxides may provide advantages over conventional semiconductors. Their high carrier densities and short electronic length scales are desirable for miniaturization, while strong interactions that mediate exotic phase diagrams open new avenues for engineering emergent properties. Nevertheless, understanding how their correlated electronic states can be manipulated at the nanoscale remains challenging. Here, we use angle-resolved photoemission spectroscopy to uncover an abrupt destruction of Fermi liquid-like quasiparticles in the correlated metal LaNiO₃ when confined to a critical film thickness of two unit cells. This is accompanied by the onset of an insulating phase as measured by electrical transport. We show how this is driven by an instability to an incipient order of the underlying quantum many-body system, demonstrating the power of artificial confinement to harness control over competing phases in complex oxides with atomic-scale precision. PMID:24705511

  20. Multi-Scale Simulation of Atomization with small drops represented by Lagrangian Point-Particle Model

    NASA Astrophysics Data System (ADS)

    Ling, Yue; Zaleski, Stéphane; Institut Jean Le Rond d'Alembert Team

    2014-11-01

    Numerical simulation is conducted to investigate the drop formation and evolution in gas-assisted atomization. The atomizer consists of two parallel planar jets: the fast gas jet and the slow liquid jet. Due to the shear between gas and liquid streams, the liquid-gas interface is unstable, and this eventually leads to full atomization. A fundamental challenge in atomization simulations is the existence of multiple length scales involved. In order to accurately capture both the gas-liquid interface instability and the drop dynamics, a multi-scale multiphase flow simulation strategy is proposed. In the present model, the gas-liquid interface is resolved by the Volume-of-Fluid (VOF) method, while the small drops are represented by Lagrangian point-particle (LPP) models. Particular attention is paid on validating the coupling and conversion between LPP and VOF. The present model is validated by comparing with direct numerical simulation (DNS) results and also experimental data. The simulation results show complex coupling between the interface instability and the turbulent gas jet, which in turn influence the formation and evolution of the drops formed in atomization. ANR-11-MONU-0011.

  1. Characterizing heart rate variability by scale-dependent Lyapunov exponent

    NASA Astrophysics Data System (ADS)

    Hu, Jing; Gao, Jianbo; Tung, Wen-wen

    2009-06-01

    Previous studies on heart rate variability (HRV) using chaos theory, fractal scaling analysis, and many other methods, while fruitful in many aspects, have produced much confusion in the literature. Especially the issue of whether normal HRV is chaotic or stochastic remains highly controversial. Here, we employ a new multiscale complexity measure, the scale-dependent Lyapunov exponent (SDLE), to characterize HRV. SDLE has been shown to readily characterize major models of complex time series including deterministic chaos, noisy chaos, stochastic oscillations, random 1/f processes, random Levy processes, and complex time series with multiple scaling behaviors. Here we use SDLE to characterize the relative importance of nonlinear, chaotic, and stochastic dynamics in HRV of healthy, congestive heart failure, and atrial fibrillation subjects. We show that while HRV data of all these three types are mostly stochastic, the stochasticity is different among the three groups.

  2. Atomic-scale surface roughness of rutile and implications for organic molecule adsorption.

    PubMed

    Livi, Kenneth J T; Schaffer, Bernhard; Azzolini, David; Seabourne, Che R; Hardcastle, Trevor P; Scott, Andrew J; Hazen, Robert M; Erlebacher, Jonah D; Brydson, Rik; Sverjensky, Dimitri A

    2013-06-11

    Crystal surfaces provide physical interfaces between the geosphere and biosphere. It follows that the arrangement of atoms at the surfaces of crystals profoundly influences biological components at many levels, from cells through biopolymers to single organic molecules. Many studies have focused on the crystal-molecule interface in water using large, flat single crystals. However, little is known about atomic-scale surface structures of the nanometer- to micrometer-sized crystals of simple metal oxides typically used in batch adsorption experiments under conditions relevant to biogeochemistry and the origins of life. Here, we present atomic-resolution microscopy data with unprecedented detail of the circumferences of nanosized rutile (α-TiO2) crystals previously used in studies of the adsorption of protons, cations, and amino acids. The data suggest that one-third of the {110} faces, the largest faces on individual crystals, consist of steps at the atomic scale. The steps have the orientation to provide undercoordinated Ti atoms of the type and abundance for adsorption of amino acids as inferred from previous surface complexation modeling of batch adsorption data. A remarkably uniform pattern of step proportions emerges: the step proportions are independent of surface roughness and reflect their relative surface energies. Consequently, the external morphology of rutile nanometer- to micrometer-sized crystals imaged at the coarse scale of scanning electron microscope images is not an accurate indicator of the atomic smoothness or of the proportions of the steps present. Overall, our data strongly suggest that amino acids attach at these steps on the {110} surfaces of rutile. PMID:23675906

  3. Compound semiconductor alloys: From atomic-scale structure to bandgap bowing

    SciTech Connect

    Schnohr, C. S.

    2015-09-15

    Compound semiconductor alloys such as In{sub x}Ga{sub 1−x}As, GaAs{sub x}P{sub 1−x}, or CuIn{sub x}Ga{sub 1−x}Se{sub 2} are increasingly employed in numerous electronic, optoelectronic, and photonic devices due to the possibility of tuning their properties over a wide parameter range simply by adjusting the alloy composition. Interestingly, the material properties are also determined by the atomic-scale structure of the alloys on the subnanometer scale. These local atomic arrangements exhibit a striking deviation from the average crystallographic structure featuring different element-specific bond lengths, pronounced bond angle relaxation and severe atomic displacements. The latter, in particular, have a strong influence on the bandgap energy and give rise to a significant contribution to the experimentally observed bandgap bowing. This article therefore reviews experimental and theoretical studies of the atomic-scale structure of III-V and II-VI zincblende alloys and I-III-VI{sub 2} chalcopyrite alloys and explains the characteristic findings in terms of bond length and bond angle relaxation. Different approaches to describe and predict the bandgap bowing are presented and the correlation with local structural parameters is discussed in detail. The article further highlights both similarities and differences between the cubic zincblende alloys and the more complex chalcopyrite alloys and demonstrates that similar effects can also be expected for other tetrahedrally coordinated semiconductors of the adamantine structural family.

  4. Atomic scale observation of oxygen delivery during silver–oxygen nanoparticle catalysed oxidation of carbon nanotubes

    PubMed Central

    Yue, Yonghai; Yuchi, Datong; Guan, Pengfei; Xu, Jia; Guo, Lin; Liu, Jingyue

    2016-01-01

    To probe the nature of metal-catalysed processes and to design better metal-based catalysts, atomic scale understanding of catalytic processes is highly desirable. Here we use aberration-corrected environmental transmission electron microscopy to investigate the atomic scale processes of silver-based nanoparticles, which catalyse the oxidation of multi-wall carbon nanotubes. A direct semi-quantitative estimate of the oxidized carbon atoms by silver-based nanoparticles is achieved. A mechanism similar to the Mars–van Krevelen process is invoked to explain the catalytic oxidation process. Theoretical calculations, together with the experimental data, suggest that the oxygen molecules dissociate on the surface of silver nanoparticles and diffuse through the silver nanoparticles to reach the silver/carbon interfaces and subsequently oxidize the carbon. The lattice distortion caused by oxygen concentration gradient within the silver nanoparticles provides the direct evidence for oxygen diffusion. Such direct observation of atomic scale dynamics provides an important general methodology for investigations of catalytic processes. PMID:27406595

  5. Atomic scale observation of oxygen delivery during silver-oxygen nanoparticle catalysed oxidation of carbon nanotubes.

    PubMed

    Yue, Yonghai; Yuchi, Datong; Guan, Pengfei; Xu, Jia; Guo, Lin; Liu, Jingyue

    2016-01-01

    To probe the nature of metal-catalysed processes and to design better metal-based catalysts, atomic scale understanding of catalytic processes is highly desirable. Here we use aberration-corrected environmental transmission electron microscopy to investigate the atomic scale processes of silver-based nanoparticles, which catalyse the oxidation of multi-wall carbon nanotubes. A direct semi-quantitative estimate of the oxidized carbon atoms by silver-based nanoparticles is achieved. A mechanism similar to the Mars-van Krevelen process is invoked to explain the catalytic oxidation process. Theoretical calculations, together with the experimental data, suggest that the oxygen molecules dissociate on the surface of silver nanoparticles and diffuse through the silver nanoparticles to reach the silver/carbon interfaces and subsequently oxidize the carbon. The lattice distortion caused by oxygen concentration gradient within the silver nanoparticles provides the direct evidence for oxygen diffusion. Such direct observation of atomic scale dynamics provides an important general methodology for investigations of catalytic processes. PMID:27406595

  6. Atomic scale observation of oxygen delivery during silver-oxygen nanoparticle catalysed oxidation of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Yue, Yonghai; Yuchi, Datong; Guan, Pengfei; Xu, Jia; Guo, Lin; Liu, Jingyue

    2016-07-01

    To probe the nature of metal-catalysed processes and to design better metal-based catalysts, atomic scale understanding of catalytic processes is highly desirable. Here we use aberration-corrected environmental transmission electron microscopy to investigate the atomic scale processes of silver-based nanoparticles, which catalyse the oxidation of multi-wall carbon nanotubes. A direct semi-quantitative estimate of the oxidized carbon atoms by silver-based nanoparticles is achieved. A mechanism similar to the Mars-van Krevelen process is invoked to explain the catalytic oxidation process. Theoretical calculations, together with the experimental data, suggest that the oxygen molecules dissociate on the surface of silver nanoparticles and diffuse through the silver nanoparticles to reach the silver/carbon interfaces and subsequently oxidize the carbon. The lattice distortion caused by oxygen concentration gradient within the silver nanoparticles provides the direct evidence for oxygen diffusion. Such direct observation of atomic scale dynamics provides an important general methodology for investigations of catalytic processes.

  7. Atomic-Scale Mechanism for Hydrogenation of o-Cresol on Pt Catalysis

    NASA Astrophysics Data System (ADS)

    Li, Yaping; Liu, Zhimin; Xue, Wenhua; Crossley, Steven; Jentoft, Friederike; Wang, Sanwu

    Biofuels derived from lignocellulosic biomass have received significant attention lately due to increasing environmental concerns. With first-principles density-functional theory and ab initio molecular dynamic simulations, we investigated the atomic-scale mechanism of o-cresol hydrogenation on the Pt(111) surface. The formation of 2-methyl-cyclohexanone (the intermediate product) was found to involve two steps. The first step is the dehydrogenation, that is, the H atom in the hydroxyl group moves to the Pt surface. The second step is the hydrogenation, that is, the H atoms on Pt react with the carbon atoms in the aromatic ring. The first step involves a smaller barrier, suggesting that dehydrogenation occurs first, followed by hydrogenation of the ring. In particular, tautomerization is found to occur via a two-step process over the catalyst. On the other hand, 2-methyl-cyclohexanol (the final product) is produced through two paths. One is direct hydrogenation of the aromatic ring. Another pathway includes partial hydrogenation of the ring, dehydrogenation of -OH group, finally hydrogenation of remaining C atoms and the O atom. Our theoretical results agree well with the experimental observations. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of NERSC, XSEDE, TACC.

  8. Theoretical and experimental investigation of force imaging at the atomic scale on alkali halide crystals

    NASA Astrophysics Data System (ADS)

    Shluger, A. L.; Wilson, R. Mark; Williams, R. T.

    1994-02-01

    Assuming a model tip (Si4O10H10) as a reasonable representation of the surface of a Si3N4 cantilever stylus having a hydrogen-terminated asperity and a broader load-bearing base, we investigate the interaction of an atomic force microscope (AFM) with an alkali halide crystal by quantum chemical methods. Structural relaxation of the sample during engagement is allowed, and defect formation is investigated. Force curves above cation and anion positions are calculated, determining maximum sustainable loads and indicating a basis for atomic contrast. Experiments using a Si3N4 cantilever for AFM imaging of 12 alkali halide and alkaline earth fluoride crystals in air and desiccated helium are reported, in the widest AFM survey of such materials to date. Adsorbed water is shown to significantly enhance the observation of atomic periodicity on ionic halide samples, and rapid surface diffusion on alkali halide crystals is illustrated as it affects prospects for defect investigations. Observations of step edges and point-defect candidates at atomic scale are reported. The theoretical and experimental results are discussed together in the effort to provide a quantum-mechanical model for observations of alkali halide samples at atomic resolution, and to examine a possible basis for atomic resolution in the presence of long-range attractive forces.

  9. Visualization of atomic-scale phenomena in superconductors: application to FeSe

    SciTech Connect

    Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas; Cao, Chao; Hirschfeld, Peter J.

    2014-10-31

    Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observed near defects in superconducting FeSe.

  10. Atomic-Scale Engineering of the SiC-SiO{sub 2} Interface

    SciTech Connect

    Buczko, R.; Chung, G.; Di Ventra, M.; Duscher, G.; Feldman, L.C.; Huang, M.B.; McDonald, K.; Pantelides, S.T.; Pennycook, S.J.; Radtke, C.; Stedile, F.C.; Tin, C.C.; Weller, R.A. Baumvol, I.; Williams, J.R.; Won, J.

    1999-11-14

    We report results from three distinct but related thrusts that aim to elucidate the atomic-scale structure and properties of the Sic-SiO{sub 2} interface. (a) First-principles theoretical calculations probe the global bonding arrangements and the local processes during oxidation; (b) Z-contrast atomic-resolution transmission electron microscopy and electron-energy-loss spectroscopy provide images and interface spectra, and (c) nuclear techniques and electrical measurements are used to profile N at the interface and determine interface trap densities.

  11. Structure and bonding at the atomic scale by scanning transmission electron microscopy.

    PubMed

    Muller, David A

    2009-04-01

    A new generation of electron microscopes is able to explore the microscopic properties of materials and devices as diverse as transistors, turbine blades and interfacial superconductors. All of these systems are made up of dissimilar materials that, where they join at the atomic scale, display very different behaviour from what might be expected of the bulk materials. Advances in electron optics have enabled the imaging and spectroscopy of these buried interface states and other nanostructures with atomic resolution. Here I review the capabilities, prospects and ultimate limits for the measurement of physical and electronic properties of nanoscale structures with these new microscopes. PMID:19308085

  12. Characterization of borosilicate microchannel plates functionalized by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Ertley, C.; Siegmund, O. H. W.; Schwarz, J.; Mane, A. U.; Minot, M. J.; O'Mahony, A.; Craven, C. A.; Popecki, M.

    2015-08-01

    Borosilicate microcapillary arrays have been functionalized by Atomic Layer Deposition (ALD) of resistive and secondary emissive layers to produce robust microchannel plates (MCPs) with improved performance characteristics over traditional MCPs. These techniques produce MCP's with enhanced stability and lifetime, low background rates, and low levels of adsorbed gas. Using ALD to functionalize the substrate decouples the two and provides the opportunity to explore many new materials. The borosilicate substrates have many advantages over traditional lead glass MCPs, including the ability to be fabricated in large areas (currently at 400 cm2).

  13. Pulsed EPR characterization of encapsulated atomic hydrogen in octasilsesquioxane cages.

    PubMed

    Mitrikas, George

    2012-03-21

    Hydrogen atoms encapsulated in molecular cages are potential candidates for quantum computing applications. They provide the simplest two-spin system where the 1s electron spin, S = 1/2, is hyperfine-coupled to the proton nuclear spin, I = 1/2, with a large isotropic hyperfine coupling (A = 1420.40575 MHz for a free atom). While hydrogen atoms can be trapped in many matrices at cryogenic temperatures, it has been found that they are exceptionally stable in octasilsesquioxane cages even at room temperature [Sasamori et al., Science, 1994, 256, 1691]. Here we present a detailed spin-lattice and spin-spin relaxation study of atomic hydrogen encapsulated in Si(8)O(12)(OSiMe(2)H)(8) using X-band pulsed EPR spectroscopy. The spin-lattice relaxation times T(1) range between 1.2 s at 20 K and 41.8 μs at room temperature. The temperature dependence of the relaxation rate shows that for T < 60 K the spin-lattice relaxation is best described by a Raman process with a Debye temperature of θ(D) = 135 K, whereas for T > 100 K a thermally activated process with activation energy E(a) = 753 K (523 cm(-1)) prevails. The phase memory time T(M) = 13.9 μs remains practically constant between 200 and 300 K and is determined by nuclear spin diffusion. At lower temperatures T(M) decreases by an order of magnitude and exhibits two minima at T = 140 K and T = 60 K. The temperature dependence of T(M) between 20 and 200 K is attributed to dynamic processes that average inequivalent hyperfine couplings, e.g. rotation of the methyl groups of the cage organic substituents. The hyperfine couplings of the encapsulated proton and the cage (29)Si nuclei are obtained through numerical simulations of field-swept FID-detected EPR spectra and HYSCORE experiments, respectively. The results are discussed in terms of existing phenomenological models based on the spherical harmonic oscillator and compared to those of endohedral fullerenes. PMID:22323086

  14. Structure-Property Relationships in Atomic-Scale Junctions: Histograms and Beyond.

    PubMed

    Hybertsen, Mark S; Venkataraman, Latha

    2016-03-15

    Over the past 10 years, there has been tremendous progress in the measurement, modeling and understanding of structure-function relationships in single molecule junctions. Numerous research groups have addressed significant scientific questions, directed both to conductance phenomena at the single molecule level and to the fundamental chemistry that controls junction functionality. Many different functionalities have been demonstrated, including single-molecule diodes, optically and mechanically activated switches, and, significantly, physical phenomena with no classical analogues, such as those based on quantum interference effects. Experimental techniques for reliable and reproducible single molecule junction formation and characterization have led to this progress. In particular, the scanning tunneling microscope based break-junction (STM-BJ) technique has enabled rapid, sequential measurement of large numbers of nanoscale junctions allowing a statistical analysis to readily distinguish reproducible characteristics. Harnessing fundamental link chemistry has provided the necessary chemical control over junction formation, enabling measurements that revealed clear relationships between molecular structure and conductance characteristics. Such link groups (amines, methylsuflides, pyridines, etc.) maintain a stable lone pair configuration that selectively bonds to specific, undercoordinated transition metal atoms available following rupture of a metal point contact in the STM-BJ experiments. This basic chemical principle rationalizes the observation of highly reproducible conductance signatures. Subsequently, the method has been extended to probe a variety of physical phenomena ranging from basic I-V characteristics to more complex properties such as thermopower and electrochemical response. By adapting the technique to a conducting cantilever atomic force microscope (AFM-BJ), simultaneous measurement of the mechanical characteristics of nanoscale junctions as they

  15. Demonstration of atomic scale stick-slip events stimulated by the force versus distance mode using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Watson, Gregory S.; Dinte, Bradley P.; Blach, Jolanta A.; Myhra, Sverre

    2002-08-01

    It has been shown that longitudinal deformation of the force-sensing/imposing lever can be stimulated by the conventional force versus distance (F-d), analytical mode of a scanning force microscope. Accordingly it is possible to measure simultaneously both in-plane and out-of-plane force components acting between a tip and a surface. Discrete atomic scale stick-slip events have been observed by F-d generated friction loop analysis of cleaved WTe2, Mica and HOPG single crystals, and of a Langmuir-Blodgett film. Due to the lever geometry, the lateral resolution arising from z-stage movement is better by an order of magnitude than that obtained from translation of the x-y-stage.

  16. Polyvinylidene fluoride molecules in nanofibers, imaged at atomic scale by aberration corrected electron microscopy

    NASA Astrophysics Data System (ADS)

    Lolla, Dinesh; Gorse, Joseph; Kisielowski, Christian; Miao, Jiayuan; Taylor, Philip L.; Chase, George G.; Reneker, Darrell H.

    2015-12-01

    Atomic scale features of polyvinylidene fluoride molecules (PVDF) were observed with aberration corrected transmission electron microscopy. Thin, self-supporting PVDF nanofibers were used to create images that show conformations and relative locations of atoms in segments of polymer molecules, particularly segments near the surface of the nanofiber. Rows of CF2 atomic groups, at 0.25 nm intervals, which marked the paths of segments of the PVDF molecules, were seen. The fact that an electron microscope image of a segment of a PVDF molecule depended upon the particular azimuthal direction, along which the segment was viewed, enabled observation of twist around the molecular axis. The 0.2 nm side-by-side distance between the two fluorine atoms attached to the same carbon atom was clearly resolved. Morphological and chemical changes produced by energetic electrons, ranging from no change to fiber scission, over many orders of magnitude of electrons per unit area, promise quantitative new insights into radiation chemistry. Relative movements of segments of molecules were observed. Promising synergism between high resolution electron microscopy and molecular dynamic modeling was demonstrated. This paper is at the threshold of growing usefulness of electron microscopy to the science and engineering of polymer and other molecules.Atomic scale features of polyvinylidene fluoride molecules (PVDF) were observed with aberration corrected transmission electron microscopy. Thin, self-supporting PVDF nanofibers were used to create images that show conformations and relative locations of atoms in segments of polymer molecules, particularly segments near the surface of the nanofiber. Rows of CF2 atomic groups, at 0.25 nm intervals, which marked the paths of segments of the PVDF molecules, were seen. The fact that an electron microscope image of a segment of a PVDF molecule depended upon the particular azimuthal direction, along which the segment was viewed, enabled observation of

  17. Spanning the scales from atomic to rock microstructure to planetary seismology

    NASA Astrophysics Data System (ADS)

    Mainprice, D.; Tommasi, A.

    2015-12-01

    There is strong connection from atomic structure (sub-nm scale) to microstructure (mm scale); for example the elastic properties of minerals are directly linked to their atomic arrangement. This link between atomic arrangement and elastic properties has been extensively exploited in recent years with ab initio methods providing the elastic tensors of many minerals in extreme conditions. The use of ab initio modeling to predict the behavior of dislocations pioneered by Patrick Cordier's group in Lille provides another link between atomic structure and deformation at the crystal scale. These data may be further up-scaled via the prediction of the evolution of crystal preferred orientations (CPO) using polycrystalline modeling codes (e.g.,VPSC) to complete the link to anisotropic physical properties at the scale of the Earth deformation patterns. The link between upper mantle seismology and the microstructure of peridotite rocks recovered at the Earth's surface was one the first cases where a quantitative estimate of anisotropy measured by seismology could be directly compared with rock samples to provide results in good agreement, even though the length scales measurement differed by several orders of magnitude. The agreement between seismology with propagation path lengths of hundreds to thousands of km and physical properties of rock samples of a few cm3implies that in the upper mantle the flow field must be coherent over large distances. Large-scale convection currents at the planetary scale are clearly a key factor in creating this coherence, but analysis of seismic data also points to coherence in the deformation patterns at the scale of hundreds to thousands of km in the lithospheric mantle. Yet the interpretation of seismic anisotropy data in terms of flow patterns in the mantle relies on our knowledge of the crystal scale plasticity and on the CPO evolution. Ab-initio modelling of crystal plasticity is an essential tool here. In the upper mantle, this

  18. Atomic-scale friction modulated by potential corrugation in multi-layered graphene materials

    SciTech Connect

    Zhuang, Chunqiang; Liu, Lei

    2015-03-21

    Friction is an important issue that has to be carefully treated for the fabrication of graphene-based nano-scale devices. So far, the friction mechanism of graphene materials on the atomic scale has not yet been clearly presented. Here, first-principles calculations were employed to unveil the friction behaviors and their atomic-scale mechanism. We found that potential corrugations on sliding surfaces dominate the friction force and the friction anisotropy of graphene materials. Higher friction forces correspond to larger corrugations of potential energy, which are tuned by the number of graphene layers. The friction anisotropy is determined by the regular distributions of potential energy. The sliding along a fold-line path (hollow-atop-hollow) has a relatively small potential energy barrier. Thus, the linear sliding observed in macroscopic friction experiments may probably be attributed to the fold-line sliding mode on the atomic scale. These findings can also be extended to other layer-structure materials, such as molybdenum disulfide (MoS{sub 2}) and graphene-like BN sheets.

  19. The dynamic Allan Variance IV: characterization of atomic clock anomalies.

    PubMed

    Galleani, Lorenzo; Tavella, Patrizia

    2015-05-01

    The number of applications where precise clocks play a key role is steadily increasing, satellite navigation being the main example. Precise clock anomalies are hence critical events, and their characterization is a fundamental problem. When an anomaly occurs, the clock stability changes with time, and this variation can be characterized with the dynamic Allan variance (DAVAR). We obtain the DAVAR for a series of common clock anomalies, namely, a sinusoidal term, a phase jump, a frequency jump, and a sudden change in the clock noise variance. These anomalies are particularly common in space clocks. Our analytic results clarify how the clock stability changes during these anomalies. PMID:25965674

  20. Direct observation of electron propagation and dielectric screening on the atomic length scale.

    PubMed

    Neppl, S; Ernstorfer, R; Cavalieri, A L; Lemell, C; Wachter, G; Magerl, E; Bothschafter, E M; Jobst, M; Hofstetter, M; Kleineberg, U; Barth, J V; Menzel, D; Burgdörfer, J; Feulner, P; Krausz, F; Kienberger, R

    2015-01-15

    The propagation and transport of electrons in crystals is a fundamental process pertaining to the functioning of most electronic devices. Microscopic theories describe this phenomenon as being based on the motion of Bloch wave packets. These wave packets are superpositions of individual Bloch states with the group velocity determined by the dispersion of the electronic band structure near the central wavevector in momentum space. This concept has been verified experimentally in artificial superlattices by the observation of Bloch oscillations--periodic oscillations of electrons in real and momentum space. Here we present a direct observation of electron wave packet motion in a real-space and real-time experiment, on length and time scales shorter than the Bloch oscillation amplitude and period. We show that attosecond metrology (1 as = 10(-18) seconds) now enables quantitative insight into weakly disturbed electron wave packet propagation on the atomic length scale without being hampered by scattering effects, which inevitably occur over macroscopic propagation length scales. We use sub-femtosecond (less than 10(-15) seconds) extreme-ultraviolet light pulses to launch photoelectron wave packets inside a tungsten crystal that is covered by magnesium films of varied, well-defined thicknesses of a few ångströms. Probing the moment of arrival of the wave packets at the surface with attosecond precision reveals free-electron-like, ballistic propagation behaviour inside the magnesium adlayer--constituting the semi-classical limit of Bloch wave packet motion. Real-time access to electron transport through atomic layers and interfaces promises unprecedented insight into phenomena that may enable the scaling of electronic and photonic circuits to atomic dimensions. In addition, this experiment allows us to determine the penetration depth of electrical fields at optical frequencies at solid interfaces on the atomic scale. PMID:25592539

  1. Phonon interference and thermal conductance reduction in atomic-scale metamaterials

    NASA Astrophysics Data System (ADS)

    Han, Haoxue; Potyomina, Lyudmila G.; Darinskii, Alexandre A.; Volz, Sebastian; Kosevich, Yuriy A.

    2014-05-01

    We introduce and model a three-dimensional (3D) atomic-scale phononic metamaterial producing two-path phonon interference antiresonances to control the heat flux spectrum. We show that a crystal plane partially embedded with defect-atom arrays can completely reflect phonons at the frequency prescribed by masses and interaction forces. We emphasize the predominant role of the second phonon path and destructive interference in the origin of the total phonon reflection and thermal conductance reduction in comparison with the Fano-resonance concept. The random defect distribution in the plane and the anharmonicity of atom bonds do not deteriorate the antiresonance. The width of the antiresonance dip can provide a measure of the coherence length of the phonon wave packet. All our conclusions are confirmed both by analytical studies of the equivalent quasi-1D lattice models and by numerical molecular dynamics simulations of realistic 3D lattices.

  2. Scale Factor Measurements for a Gyroscope Based on an Expanding Cloud of Atoms

    NASA Astrophysics Data System (ADS)

    Hoth, Gregory; Pelle, Bruno; Riedl, Stefan; Kitching, John; Donley, Elizabeth

    2016-05-01

    We present an atom interferometer that can simultaneously measure two-axis rotations and one-axis accelerations with a single cloud of atoms in an active evacuated volume of about 1 cm3. This is accomplished by extending the point-source interferometry technique (Dickerson et al. PRL, 111, 083001, 2013) to a compact regime. In this technique, the cloud of atoms is imaged after the interferometer sequence. Rotations cause spatial fringes to appear across the cloud. To realize a gyroscope with this method, it is necessary to know how the wave-vector of the spatial fringes, k, is related to the rotation rate, Ω. If the cloud is initially infinitesimally small, it can be shown that k = FΩ with a scale factor F determined by the time between interferometer pulses, the total free expansion time, and the wavelength of the interrogating laser. However, the point-source approximation is not appropriate in our case because the final size of the cloud in our experiment is between 1.4 and 5 times its initial size. We show experimentally that in this finite expansion regime the phase gradient is still well described by k = FΩ , but the scale factor F depends on the initial distribution of the atoms. We also present modeling that explains this dependence.

  3. Vibrational Spectroscopic Observation of Atomic-Scale Local Surface Sites Using Site-Selective Signal Enhancement.

    PubMed

    Hu, Jian; Hoshi, Nagahiro; Uosaki, Kohei; Ikeda, Katsuyoshi

    2015-12-01

    Molecule-substrate interactions are sensitively affected by atomic-scale surface structures. Unique activity in heterogeneous catalysts or electrocatalysts is often related with local surface sites with specific structures. We demonstrate that adsorption geometry of a model molecule with an isocyanide anchor is drastically varied among one-fold atop, two-fold bridge, and three-fold hollow configurations with increasing the size of atomic-scale local surface sites of Pd islands on an Au(111) model surface. The vibrational spectroscopic observation of such local information is realized by site-selective and self-assembled formation of hotspots, where Raman scattering intensity is significantly enhanced via excitation of localized surface plasmons. PMID:26551000

  4. Characterization of a 5-eV neutral atomic oxygen beam facility

    NASA Technical Reports Server (NTRS)

    Vaughn, J. A.; Linton, R. C.; Carruth, M. R., Jr.; Whitaker, A. F.; Cuthbertson, J. W.; Langer, W. D.; Motley, R. W.

    1991-01-01

    An experimental effort to characterize an existing 5-eV neutral atomic oxygen beam facility being developed at Princeton Plasma Physics Laboratory is described. This characterization effort includes atomic oxygen flux and flux distribution measurements using a catalytic probe, energy determination using a commercially designed quadrupole mass spectrometer (QMS), and the exposure of oxygen-sensitive materials in this beam facility. Also, comparisons were drawn between the reaction efficiencies of materials exposed in plasma ashers, and the reaction efficiencies previously estimated from space flight experiments. The results of this study show that the beam facility is capable of producing a directional beam of neutral atomic oxygen atoms with the needed flux and energy to simulate low Earth orbit (LEO) conditions for real time accelerated testing. The flux distribution in this facility is uniform to +/- 6 percent of the peak flux over a beam diameter of 6 cm.

  5. Study of the Mechanical Behavior of Radially Grown Fivefold Twinned Nanowires on the Atomic Scale.

    PubMed

    Yue, Yonghai; Zhang, Qi; Yang, Zhenyu; Gong, Qihua; Guo, Lin

    2016-07-01

    In situ bending tests and dynamic modeling simulations are for the first time revealing the mechanical behavior of copper nanowires (NW) with radially grown fivefold twin structures on the atomic scale. Combining the simulations with the experimental results it is shown that both the twin boundaries (TBs) and the twin center act as dislocation sources. TB migration and L-locks are readily observed in these types of radially grown fivefold-twin structures. PMID:27231215

  6. Polyvinylidene fluoride molecules in nanofibers, imaged at atomic scale by aberration corrected electron microscopy

    NASA Astrophysics Data System (ADS)

    Reneker, Darrell; Gorse, Joseph; Lolla, Dinesh; Kisielowski, Christian; Miao, Jiayuan; Taylor, Philip; Chase, George

    Atomic scale features of polyvinylidene fluoride molecules (PVDF) were observed. Electron micrographs of thin, self-supporting PVDF nanofibers showed conformations and relative locations of atoms in segments of polymer molecules. Rows of CF2 atomic groups, at 0.25 nm intervals, marked the paths of segments of the PVDF molecules. The fact that an electron microscope image of a segment of a PVDF molecule depended upon the particular azimuthal direction, along which the segment was viewed, enabled observation of twist around the molecular axis. The 0.2 nm side-by-side distance between the two fluorine atoms attached to the same carbon atom was clearly resolved. Morphological and chemical changes produced by energetic electrons, ranging from no change to fiber scission, over many orders of magnitude of electrons per unit area, provide quantitative new insights into radiation chemistry. Relative movements of segments of molecules were observed. Synergism between high resolution electron micrographs and images created by molecular dynamic modeling was demonstrated. This paper is at the threshold of growing usefulness of electron microscopy to the science and engineering of polymer and other molecules. Support from Coalescence Filtration Nanofiber Consortium and from the Office of Basic Energy Sciences Contract No. DE-AC02-05CH11231.

  7. Chemical Quantification of Atomic-Scale EDS Maps under Thin Specimen Conditions

    DOE PAGESBeta

    Lu, Ping; Romero, Eric; Lee, Shinbuhm; MacManus-Driscoll, Judith L.; Jia, Quanxi

    2014-10-13

    We report our effort to quantify atomic-scale chemical maps obtained by collecting energy-dispersive X-ray spectra (EDS) using scanning transmission electron microscopy (STEM) (STEM-EDS). Under a thin specimen condition and when the EDS scattering potential is localized, the X-ray counts from atomic columns can be properly counted by fitting Gaussian peaks at the atomic columns, and can then be used for site-by-site chemical quantification. The effects of specimen thickness and X-ray energy on the Gaussian peak-width are investigated by using SrTiO3 (STO) as a model specimen. The relationship between the peak-width and spatial-resolution of an EDS map is also studied. Furthermore,more » the method developed by this work is applied to study a Sm-doped STO thin film and antiphase boundaries present within the STO film. We find that Sm atoms occupy both Sr and Ti sites but preferably the Sr sites, and Sm atoms are relatively depleted at the antiphase boundaries likely due to the effect of strain.« less

  8. Atomic-scale study of lateral graphene/h-BN hybrid structure

    NASA Astrophysics Data System (ADS)

    Lee, Jaekwang; Park, Jewook; Li, An-Ping; Yoon, Mina

    2014-03-01

    Recently, atomically sharp 1D interfaces have been successfully implemented in lateral graphene/hexagonal boron nitride (h-BN) hybrid structures. Graphene/h-BN interfaces are of particular interest, because their bandgap and magnetic properties can be engineered by controlling the arrangement of nonmagnetic B, C and N atoms. Despite the enormous interest in graphene/h-BN, there has been very limited experimental success in determining the local atomic structure of the graphene/h-BN interface. Here, using state-of-the-art scanning tunneling microscopy, we report the direct and precise observation of a graphene/h-BN interface bonding structure at the atomic scale. Based on the detailed atomic structure, first-principles density-functional calculations show that graphene zigzag edge states and the h-BN polarity are strongly coupled to each other near the interface and induce spatial modulation of physical properties along the lateral direction. In addition, we investigate how the d-orbitals of metal surfaces (Cu (111), Cu (001)) and the pi-orbital of graphene/h-BN hybridize and predict resulting modification of the electronic properties of graphene/h-BN. This research was conducted at the CNMS, which is sponsored at ORNL by the Office of Basic Energy Sciences, U.S. Department of Energy. We acknowledge partial support provided by a Laboratory Directed Research and Development award (#7004).

  9. Polyvinylidene fluoride molecules in nanofibers, imaged at atomic scale by aberration corrected electron microscopy.

    PubMed

    Lolla, Dinesh; Gorse, Joseph; Kisielowski, Christian; Miao, Jiayuan; Taylor, Philip L; Chase, George G; Reneker, Darrell H

    2016-01-01

    Atomic scale features of polyvinylidene fluoride molecules (PVDF) were observed with aberration corrected transmission electron microscopy. Thin, self-supporting PVDF nanofibers were used to create images that show conformations and relative locations of atoms in segments of polymer molecules, particularly segments near the surface of the nanofiber. Rows of CF2 atomic groups, at 0.25 nm intervals, which marked the paths of segments of the PVDF molecules, were seen. The fact that an electron microscope image of a segment of a PVDF molecule depended upon the particular azimuthal direction, along which the segment was viewed, enabled observation of twist around the molecular axis. The 0.2 nm side-by-side distance between the two fluorine atoms attached to the same carbon atom was clearly resolved. Morphological and chemical changes produced by energetic electrons, ranging from no change to fiber scission, over many orders of magnitude of electrons per unit area, promise quantitative new insights into radiation chemistry. Relative movements of segments of molecules were observed. Promising synergism between high resolution electron microscopy and molecular dynamic modeling was demonstrated. This paper is at the threshold of growing usefulness of electron microscopy to the science and engineering of polymer and other molecules. PMID:26369731

  10. Chemical Quantification of Atomic-Scale EDS Maps under Thin Specimen Conditions

    SciTech Connect

    Lu, Ping; Romero, Eric; Lee, Shinbuhm; MacManus-Driscoll, Judith L.; Jia, Quanxi

    2014-10-13

    We report our effort to quantify atomic-scale chemical maps obtained by collecting energy-dispersive X-ray spectra (EDS) using scanning transmission electron microscopy (STEM) (STEM-EDS). Under a thin specimen condition and when the EDS scattering potential is localized, the X-ray counts from atomic columns can be properly counted by fitting Gaussian peaks at the atomic columns, and can then be used for site-by-site chemical quantification. The effects of specimen thickness and X-ray energy on the Gaussian peak-width are investigated by using SrTiO3 (STO) as a model specimen. The relationship between the peak-width and spatial-resolution of an EDS map is also studied. Furthermore, the method developed by this work is applied to study a Sm-doped STO thin film and antiphase boundaries present within the STO film. We find that Sm atoms occupy both Sr and Ti sites but preferably the Sr sites, and Sm atoms are relatively depleted at the antiphase boundaries likely due to the effect of strain.

  11. Production and Characterization of Atomized U-Mo Powder by the Rotating Electrode Process

    SciTech Connect

    C.R. Clark; B.R. Muntifering; J.F. Jue

    2007-09-01

    In order to produce feedstock fuel powder for irradiation testing, the Idaho National Laboratory has produced a rotating electrode type atomizer to fabricate uranium-molybdenum alloy fuel. Operating with the appropriate parameters, this laboratory-scale atomizer produces fuel in the desired size range for the RERTR dispersion experiments. Analysis of the powder shows a homogenous, rapidly solidified microstructure with fine equiaxed grains. This powder has been used to produce irradiation experiments to further test adjusted matrix U-Mo dispersion fuel.

  12. Atomic-scale photonic hybrids for mid-infrared and terahertz nanophotonics

    NASA Astrophysics Data System (ADS)

    Caldwell, Joshua D.; Vurgaftman, Igor; Tischler, Joseph G.; Glembocki, Orest J.; Owrutsky, Jeffrey C.; Reinecke, Thomas L.

    2016-01-01

    The field of nanophotonics focuses on the ability to confine light to nanoscale dimensions, typically much smaller than the wavelength of light. The goal is to develop light-based technologies that are impossible with traditional optics. Subdiffractional confinement can be achieved using either surface plasmon polaritons (SPPs) or surface phonon polaritons (SPhPs). SPPs can provide a gate-tunable, broad-bandwidth response, but suffer from high optical losses; whereas SPhPs offer a relatively low-loss, crystal-dependent optical response, but only over a narrow spectral range, with limited opportunities for active tunability. Here, motivated by the recent results from monolayer graphene and multilayer hexagonal boron nitride heterostructures, we discuss the potential of electromagnetic hybrids -- materials incorporating mixtures of SPPs and SPhPs -- for overcoming the limitations of the individual polaritons. Furthermore, we also propose a new type of atomic-scale hybrid the crystalline hybrid -- where mixtures of two or more atomic-scale (~3 nm or less) polar dielectric materials lead to the creation of a new material resulting from hybridized optic phonon behaviour of the constituents, potentially allowing direct control over the dielectric function. These atomic-scale hybrids expand the toolkit of materials for mid-infrared to terahertz nanophotonics and could enable the creation of novel actively tunable, yet low-loss optics at the nanoscale.

  13. Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

    SciTech Connect

    Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

    2009-01-01

    A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million atom biological systems scale well up to 30k cores, producing 30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.

  14. Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

    PubMed

    Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

    2009-10-13

    A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million-atom biological systems scale well up to ∼30k cores, producing ∼30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach. PMID:26631792

  15. Scaled plane-wave Born cross sections for atoms and molecules

    NASA Astrophysics Data System (ADS)

    Tanaka, H.; Brunger, M. J.; Campbell, L.; Kato, H.; Hoshino, M.; Rau, A. R. P.

    2016-04-01

    Integral cross sections for optically allowed electronic-state excitations of atoms and molecules by electron impact, by applying scaled plane-wave Born models, are reviewed. Over 40 years ago, Inokuti presented an influential review of charged-particle scattering, based on the theory pioneered by Bethe forty years earlier, which emphasized the importance of reliable cross-section data from low eV energies to high keV energies that are needed in many areas of radiation science with applications to astronomy, plasmas, and medicine. Yet, with a couple of possible exceptions, most computational methods in electron-atom scattering do not, in general, overlap each other's validity range in the region from threshold up to 300 eV and, in particular, in the intermediate region from 30 to 300 eV. This is even more so for electron-molecule scattering. In fact this entire energy range is of great importance and, to bridge the gap between the two regions of low and high energy, scaled plane-wave Born models were developed to provide reliable, comprehensive, and absolute integral cross sections, first for ionization by Kim and Rudd and then extended to optically allowed electronic-state excitation by Kim. These and other scaling models in a broad, general application to electron scattering from atoms and molecules, their theoretical basis, and their results for cross sections along with comparison to experimental measurements are reviewed. Where possible, these data are also compared to results from other computational approaches.

  16. Conductive-probe atomic force microscopy characterization of silicon nanowire

    PubMed Central

    2011-01-01

    The electrical conduction properties of lateral and vertical silicon nanowires (SiNWs) were investigated using a conductive-probe atomic force microscopy (AFM). Horizontal SiNWs, which were synthesized by the in-plane solid-liquid-solid technique, are randomly deployed into an undoped hydrogenated amorphous silicon layer. Local current mapping shows that the wires have internal microstructures. The local current-voltage measurements on these horizontal wires reveal a power law behavior indicating several transport regimes based on space-charge limited conduction which can be assisted by traps in the high-bias regime (> 1 V). Vertical phosphorus-doped SiNWs were grown by chemical vapor deposition using a gold catalyst-driving vapor-liquid-solid process on higly n-type silicon substrates. The effect of phosphorus doping on the local contact resistance between the AFM tip and the SiNW was put in evidence, and the SiNWs resistivity was estimated. PMID:21711623

  17. CHARACTERIZATION OF TANK 18F WALL AND SCALE SAMPLES

    SciTech Connect

    Hay, Michael; Click, Damon; Diprete, c.; Diprete, David

    2010-03-01

    Samples from the wall of Tank 18F were obtained to determine the associated source term using a special wall sampling device. Two wall samples and a scale sample were obtained and characterized at the Savannah River National Laboratory (SRNL). All the analyses of the Tank 18F wall and scale samples met the targeted detection limits. The upper wall samples show {approx}2X to 6X higher concentrations for U, Pu, and Np on an activity per surface area basis than the lower wall samples. On an activity per mass basis, the upper and lower wall samples show similar compositions for U and Pu. The Np activity is still {approx}2.5X higher in the upper wall sample on a per mass basis. The scale sample contains 2-3X higher concentrations of U, Pu, and Sr-90 than the wall samples on an activity per mass basis. The plutonium isotopics differ for all three wall samples (upper, lower, and scale samples). The Pu-238 appears to increase as a proportion of total plutonium as you move up the tank wall from the lowest sample (scale sample) to the upper wall sample. The elemental composition of the scale sample appears similar to other F-Area PUREX sludge compositions. The composition of the scale sample is markedly different than the material on the floor of Tank 18F. However, the scale sample shows elevated Mg and Ca concentrations relative to typical PUREX sludge as do the floor samples.

  18. High-mobility three-atom-thick semiconducting films with wafer-scale homogeneity.

    PubMed

    Kang, Kibum; Xie, Saien; Huang, Lujie; Han, Yimo; Huang, Pinshane Y; Mak, Kin Fai; Kim, Cheol-Joo; Muller, David; Park, Jiwoong

    2015-04-30

    The large-scale growth of semiconducting thin films forms the basis of modern electronics and optoelectronics. A decrease in film thickness to the ultimate limit of the atomic, sub-nanometre length scale, a difficult limit for traditional semiconductors (such as Si and GaAs), would bring wide benefits for applications in ultrathin and flexible electronics, photovoltaics and display technology. For this, transition-metal dichalcogenides (TMDs), which can form stable three-atom-thick monolayers, provide ideal semiconducting materials with high electrical carrier mobility, and their large-scale growth on insulating substrates would enable the batch fabrication of atomically thin high-performance transistors and photodetectors on a technologically relevant scale without film transfer. In addition, their unique electronic band structures provide novel ways of enhancing the functionalities of such devices, including the large excitonic effect, bandgap modulation, indirect-to-direct bandgap transition, piezoelectricity and valleytronics. However, the large-scale growth of monolayer TMD films with spatial homogeneity and high electrical performance remains an unsolved challenge. Here we report the preparation of high-mobility 4-inch wafer-scale films of monolayer molybdenum disulphide (MoS2) and tungsten disulphide, grown directly on insulating SiO2 substrates, with excellent spatial homogeneity over the entire films. They are grown with a newly developed, metal-organic chemical vapour deposition technique, and show high electrical performance, including an electron mobility of 30 cm(2) V(-1) s(-1) at room temperature and 114 cm(2) V(-1) s(-1) at 90 K for MoS2, with little dependence on position or channel length. With the use of these films we successfully demonstrate the wafer-scale batch fabrication of high-performance monolayer MoS2 field-effect transistors with a 99% device yield and the multi-level fabrication of vertically stacked transistor devices for three

  19. Atomic scale study of grain boundary segregation before carbide nucleation in Ni-Cr-Fe Alloys

    NASA Astrophysics Data System (ADS)

    Li, Hui; Xia, Shuang; Liu, Wenqing; Liu, Tingguang; Zhou, Bangxin

    2013-08-01

    Three dimensional chemical information concerning grain boundary segregation before carbide nucleation was characterized by atom probe tomography in two Ni-Cr-Fe alloys which were aged at 500 °C for 0.5 h after homogenizing treatment. B, C and Si atoms segregation at grain boundary in Alloy 690 was observed. B, C, N and P atoms segregation at grain boundary in 304 austenitic stainless steel was observed. C atoms co-segregation with Cr atoms at the grain boundaries both in Alloy 690 and 304 austenitic stainless steel was found, and its effect on the carbide nucleation was discussed. The amount of each segregated element at grain boundaries in the two Ni-Cr-Fe alloys were analyzed quantitatively. Comparison of the grain boundary segregation features of the two Ni-Cr-Fe alloys were carried out based on the experimental results. The impurity and solute atoms segregate inhomogeneously in the same grain boundary both in 304 SS and Alloy 690. The grain boundary segregation tendencies (Sav) are B (11.8 ± 1.4) > P (5.4 ± 1.4) > N (4.7 ± 0.3) > C (3.7 ± 0.4) in 304 SS, and B (6.9 ± 0.9) > C (6.7 ± 0.4) > Si (1.5 ± 0.2) in Alloy 690. Cr atoms may co-segregate with C atoms at grain boundaries before carbide nucleation at the grain boundaries both in 304 SS and Alloy 690. Ni atoms generally deplete at grain boundary both in 304 SS and Alloy 690. The literature shows that the Ni atoms may co-segregate with P atoms at grain boundaries [28], but the P atoms segregation do not leads to Ni segregation in the current study. In the current study, Fe atoms may segregate or deplete at grain boundary in Alloy 690. But Fe atoms generally deplete at grain boundary in 304 SS. B atoms have the strongest grain boundary segregation tendency both in 304 SS and Alloy 690. The grain boundary segregation tendency and Gibbs free energy of B in 304 SS is higher than in Alloy 690. C atoms are easy to segregate at grain boundaries both in 304 SS and Alloy 690. The grain boundary segregation

  20. Characterization of the motion of membrane proteins using high-speed atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Casuso, Ignacio; Khao, Jonathan; Chami, Mohamed; Paul-Gilloteaux, Perrine; Husain, Mohamed; Duneau, Jean-Pierre; Stahlberg, Henning; Sturgis, James N.; Scheuring, Simon

    2012-08-01

    For cells to function properly, membrane proteins must be able to diffuse within biological membranes. The functions of these membrane proteins depend on their position and also on protein-protein and protein-lipid interactions. However, so far, it has not been possible to study simultaneously the structure and dynamics of biological membranes. Here, we show that the motion of unlabelled membrane proteins can be characterized using high-speed atomic force microscopy. We find that the molecules of outer membrane protein F (OmpF) are widely distributed in the membrane as a result of diffusion-limited aggregation, and while the overall protein motion scales roughly with the local density of proteins in the membrane, individual protein molecules can also diffuse freely or become trapped by protein-protein interactions. Using these measurements, and the results of molecular dynamics simulations, we determine an interaction potential map and an interaction pathway for a membrane protein, which should provide new insights into the connection between the structures of individual proteins and the structures and dynamics of supramolecular membranes.

  1. Characterization of the motion of membrane proteins using high-speed atomic force microscopy.

    PubMed

    Casuso, Ignacio; Khao, Jonathan; Chami, Mohamed; Paul-Gilloteaux, Perrine; Husain, Mohamed; Duneau, Jean-Pierre; Stahlberg, Henning; Sturgis, James N; Scheuring, Simon

    2012-08-01

    For cells to function properly, membrane proteins must be able to diffuse within biological membranes. The functions of these membrane proteins depend on their position and also on protein-protein and protein-lipid interactions. However, so far, it has not been possible to study simultaneously the structure and dynamics of biological membranes. Here, we show that the motion of unlabelled membrane proteins can be characterized using high-speed atomic force microscopy. We find that the molecules of outer membrane protein F (OmpF) are widely distributed in the membrane as a result of diffusion-limited aggregation, and while the overall protein motion scales roughly with the local density of proteins in the membrane, individual protein molecules can also diffuse freely or become trapped by protein-protein interactions. Using these measurements, and the results of molecular dynamics simulations, we determine an interaction potential map and an interaction pathway for a membrane protein, which should provide new insights into the connection between the structures of individual proteins and the structures and dynamics of supramolecular membranes. PMID:22772862

  2. Adhesion, friction and wear characterization of skin and skin cream using atomic force microscope.

    PubMed

    Tang, Wei; Bhushan, Bharat

    2010-03-01

    Skin cream is commonly used to improve skin health and create a smooth, soft, and moist perception by altering the surface roughness, friction, and adhesion of skin surface. In this study, a systematic characterization of the friction and adhesion properties of skin and skin cream was carried out, which is essential to develop better skin care products and advance biological, dermatology, and cosmetic science. Since cream rheology is expected to be a function of its thickness as well as the velocity and normal load during its application, friction and adhesion experiments were performed at a range of cream film thickness, velocity, and normal load in order to study their effect on virgin skin and cream treated skin. Since environmental dependence of skin and skin cream is of importance, the effect of relative humidity and temperature on the coefficient of friction and adhesive force was also studied. Durability of the virgin skin and cream treated skin was studied by repeated cycling tests. These experiments were performed by using an atomic force microscope (AFM) and a macroscale friction test apparatus in order to study the scale effects. Friction and wear mechanisms under various operating conditions are discussed. PMID:19879737

  3. Oxide thickness mapping of ultrathin Al2O3 at nanometer scale with conducting atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Olbrich, Alexander; Ebersberger, Bernd; Boit, Christian; Vancea, Johann; Hoffmann, Horst; Altmann, Hans; Gieres, Guenther; Wecker, Joachim

    2001-05-01

    In this work, we introduce conducting atomic force microscopy (C-AFM) for the quantitative electrical characterization of ultrathin Al2O3 films on a nanometer scale length. By applying a voltage between the AFM tip and the conductive Co substrate direct tunneling currents in the sub pA range are measured simultaneously to the oxide surface topography. From the microscopic I-V characteristics the local oxide thickness can be obtained with an accuracy of 0.03 nm. A conversion scheme was developed, which allows the calculation of three-dimensional maps of the local electrical oxide thickness with sub-angstrom thickness resolution and nanometer lateral resolution from the tunneling current images. Local tunneling current variations of up to three decades are correlated with the topography and local variations of the electrical oxide thickness of only a few angstroms.

  4. Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

    DOE PAGESBeta

    Chi, Miaofang; Wang, Chao; Lei, Yinkai; Wang, Guofeng; Li, Dongguo; More, Karren L.; Lupini, Andrew; Allard, Lawrence F.; Markovic, Nenad M.; Stamenkovic, Vojislav R.

    2015-11-18

    The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation ofmore » structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. Furthermore, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.« less

  5. Atomic-Scale Nuclear Spin Imaging Using Quantum-Assisted Sensors in Diamond

    NASA Astrophysics Data System (ADS)

    Ajoy, A.; Bissbort, U.; Lukin, M. D.; Walsworth, R. L.; Cappellaro, P.

    2015-01-01

    Nuclear spin imaging at the atomic level is essential for the understanding of fundamental biological phenomena and for applications such as drug discovery. The advent of novel nanoscale sensors promises to achieve the long-standing goal of single-protein, high spatial-resolution structure determination under ambient conditions. In particular, quantum sensors based on the spin-dependent photoluminescence of nitrogen-vacancy (NV) centers in diamond have recently been used to detect nanoscale ensembles of external nuclear spins. While NV sensitivity is approaching single-spin levels, extracting relevant information from a very complex structure is a further challenge since it requires not only the ability to sense the magnetic field of an isolated nuclear spin but also to achieve atomic-scale spatial resolution. Here, we propose a method that, by exploiting the coupling of the NV center to an intrinsic quantum memory associated with the nitrogen nuclear spin, can reach a tenfold improvement in spatial resolution, down to atomic scales. The spatial resolution enhancement is achieved through coherent control of the sensor spin, which creates a dynamic frequency filter selecting only a few nuclear spins at a time. We propose and analyze a protocol that would allow not only sensing individual spins in a complex biomolecule, but also unraveling couplings among them, thus elucidating local characteristics of the molecule structure.

  6. Atomic-scale motor driven by the current-induced forces

    NASA Astrophysics Data System (ADS)

    Chen, Yu-Chang; Hsu, Bailey C.; Tseng, Allen

    2012-02-01

    From first-principles approaches, we investigate the current-induced forces in an asymmetric molecular junction using Hellmann-Feynman type theorem in the framework of density functional theory in scattering approaches. We observe that it is possible to construct atomic-scale systems where the current-induced forces can be used to rotate the atoms. As an example, we consider a junction formed by the benzene molecule which directly connected to the Pt electrodes, where the benzene molecule is highly tilted. The highly tilted benzene molecule causes the streamline flow of the current to curve considerably to one side of the benzene ring. This could cause a net torque due to the unbalanced current-induced forces, which tend to rotate the benzene molecule in a manner similar to a stream of water rotates a waterwheel. Thus, the highly asymmetric single molecule junctions offer the atomic-scale systems to explore the possibility of nano-motors driven by non-equilibrium electron transport. The authors thank National Science Council (Taiwan) for support under Grant NSC 100-2112-M-012-MY3

  7. Atomic-scale electrochemistry on the surface of a manganite by scanning tunneling microscopy

    SciTech Connect

    Vasudevan, Rama K. Tselev, Alexander; Baddorf, Arthur P.; Gianfrancesco, Anthony G.

    2015-04-06

    The doped manganese oxides (manganites) have been widely studied for their colossal magnetoresistive effects, for potential applications in oxide spintronics, electroforming in resistive switching devices, and are materials of choice as cathodes in modern solid oxide fuel cells. However, little experimental knowledge of the dynamics of the surfaces of perovskite manganites at the atomic scale exists. Here, through in-situ scanning tunneling microscopy (STM), we demonstrate atomic resolution on samples of La{sub 0.625}Ca{sub 0.375}MnO{sub 3} grown on (001) SrTiO{sub 3} by pulsed laser deposition. Furthermore, by applying triangular DC waveforms of increasing amplitude to the STM tip, and measuring the tunneling current, we demonstrate the ability to both perform and monitor surface electrochemical processes at the atomic level, including formation of oxygen vacancies and removal and deposition of individual atomic units or clusters. Our work paves the way for better understanding of surface oxygen reactions in these systems.

  8. Multi-Scale Modeling of Post-Perovskite Deformation Processes: From Atomic Scale to Polycrystal Plasticity

    NASA Astrophysics Data System (ADS)

    Carrez, P.; Cordier, P.; Ferre, D.; Mainprice, D.; Tommasi, A.

    2007-12-01

    The D" layer that extends up to several hundred kilometers at the transition between the silicate mantle and the metallic core is an essential feature of the mantle's convecting system. This layer is known to display a strong and heterogeneous seismic anisotropy. At the same time, seismic velocities change laterally, indicating large thermal and chemical variation. It is generally accepted that D" is essentially composed of (Mg,Fe)SiO3, which can be found in the Perovskite (Pv) structure or in the post perovskite (PPv) structure depending on the temperature of the region of interest. The interpretation of the origin of the anisotropy of D" is still in debate. Essentially, two propositions appear: strain-induced Crystal Preferred Orientation (CPO) of mineral (MgSiO3 PPv or (Mg,Fe)O2) and/or shape preferred orientation (SPO) of inclusions. With the last assumption, to produce azimuthal anisotropy, inclusions have to be inclined or strain-induced CPO has to be invoked. To explore the contribution of CPO due to plastic flow of PPv to seismic anisotropy in the D" layer, we use a multi- scale modeling approach that couple atomistic/continuum models of dislocations at D" pressures to polycrystal plasticity simulations (using a viscoplastic self-consistent (VPSC) model). Indeed to model the development of CPO, we need to determine a fundamental parameter that controls the activity of a dislocation glide system: the critical resolved shear stress (CRSS). Nowadays, dislocation core properties can be calculated from first principles calculation through the Peierls- Nabarro model using the generalized stacking faults approach. Dislocation properties such as planar core spreading and Peierls stresses are thus modeled under a pressure of 120 GPa for 10 potential glide systems of the PPv structure. As lattice friction is commonly considered as the major factor in plastic deformation of minerals, we have then chosen to take the CRSS proportional to the Peierls stresses for

  9. Fractal Characterization of Multitemporal Scaled Remote Sensing Data

    NASA Technical Reports Server (NTRS)

    Quattrochi, Dale A.; Lam, Nina Siu-Ngan; Qiu, Hong-lie

    1998-01-01

    Scale is an "innate" concept in geographic information systems. It is recognized as something that is intrinsic to the ingestion, storage, manipulation, analysis, modeling, and output of space and time data within a GIS purview, yet the relative meaning and ramifications of scaling spatial and temporal data from this perspective remain enigmatic. As GISs become more sophisticated as a product of more robust software and more powerful computer systems, there is an urgent need to examine the issue of scale, and its relationship to the whole body of spatiotemporal data, as imparted in GISS. Scale is fundamental to the characterization of geo-spatial data as represented in GISS, but we have relatively little insight on the effects of, or how to measure the effects of, scale in representing multiscaled data; i.e., data that are acquired in different formats (e.g., map, digital) and exist in varying spatial, temporal, and in the case of remote sensing data, radiometric, configurations. This is particularly true in the emerging era of Integrated GISs (IGIS), wherein spatial data in a variety of formats (e.g., raster, vector) are combined with multiscaled remote sensing data, capable of performing highly sophisticated space-time data analyses and modeling. Moreover, the complexities associated with the integration of multiscaled data sets in a multitude of formats are exacerbated by the confusion of what the term "scale" is from a multidisciplinary perspective; i.e., "scale" takes on significantly different meanings depending upon one's disciplinary background and spatial perspective which can lead to substantive confusion in the input, manipulation, analyses, and output of IGISs (Quattrochi, 1993). Hence, we must begin to look at the universality of scale and begin to develop the theory, methods, and techniques necessary to advance knowledge on the "Science of Scale" across a wide number of spatial disciplines that use GISs.

  10. Aerosol cluster impact and break-up : II. Atomic and Cluster Scale Models.

    SciTech Connect

    Lechman, Jeremy B.; Takato, Yoichi

    2010-09-01

    Understanding the interaction of aerosol particle clusters/flocs with surfaces is an area of interest for a number of processes in chemical, pharmaceutical, and powder manufacturing as well as in steam-tube rupture in nuclear power plants. Developing predictive capabilities for these applications involves coupled phenomena on multiple length and timescales from the process macroscopic scale ({approx}1m) to the multi-cluster interaction scale (1mm-0.1m) to the single cluster scale ({approx}1000 - 10000 particles) to the particle scale (10nm-10{micro}m) interactions, and on down to the sub-particle, atomic scale interactions. The focus of this report is on the single cluster scale; although work directed toward developing better models of particle-particle interactions by considering sub-particle scale interactions and phenomena is also described. In particular, results of mesoscale (i.e., particle to single cluster scale) discrete element method (DEM) simulations for aerosol cluster impact with rigid walls are presented. The particle-particle interaction model is based on JKR adhesion theory and is implemented as an enhancement to the granular package in the LAMMPS code. The theory behind the model is outlined and preliminary results are shown. Additionally, as mentioned, results from atomistic classical molecular dynamics simulations are also described as a means of developing higher fidelity models of particle-particle interactions. Ultimately, the results from these and other studies at various scales must be collated to provide systems level models with accurate 'sub-grid' information for design, analysis and control of the underlying systems processes.

  11. Atomic-scale observation of dynamical fluctuation and three-dimensional structure of gold clusters

    SciTech Connect

    Li, Junjie; Yin, Deqiang; Chen, Chunlin; Lin, Liyang; Wang, Zhongchang; Li, Qiang; Sun, Rong; Huang, Sumei

    2015-02-28

    Unravelling three-dimensional structures and dynamical fluctuation of metal nanoclusters is critical to understanding reaction process and the origin of catalytic activity in many heterogeneous catalytic systems. We obtain three-dimensional structures of ultra-small Au clusters by combining aberration-corrected scanning transmission electron microscopy, density functional theory calculations, and imaging simulations. The configurations of unique Au clusters are revealed at the atomic scale and the corresponding electronic states are given. The sequential observations reveal a transition of ultra-small Au clusters with about 25 atoms from a near-square to an elongated structure. We also find a transition from two dimensions to three dimensions for the Au clusters. The obtained three-dimensional geometry and associated electronic states help to clarify atomistic mechanism of shape- and number-dependent catalytic activities of Au clusters.

  12. Visualization and dimensional scaling for some three-body problems in atomic and molecular quantum mechanics

    SciTech Connect

    Chen Goong; Ding Zhonghai; Perronnet, Alain; Zhang Zhigang

    2008-06-15

    Three-body problems in atomic and molecular quantum mechanics, comprising one electron-two nuclei and two electron-one nucleus, are studied from their Schroedinger-Born-Oppenheimer models. The following are main topics of interest in this paper: (1) review of foundational mathematical properties of the multiparticle Schroedinger operator, (2) visualization of H{sub 2}{sup +} (hydrogen molecular ion)-like and He (helium)-like molecular and atomic states, and (3) spectrum of He obtained by the large-dimension scaling limit. The authors begin with topic (1) for the tutorial purpose and devote topics (2) and (3) to new contributions of the analytical, numerical, and visualization nature. Relevant heuristics, graphics, proofs, and calculations are presented.

  13. Continuous description of a grain boundary in forsterite from atomic scale simulations: the role of disclinations

    NASA Astrophysics Data System (ADS)

    Sun, Xiao-Yu; Cordier, Patrick; Taupin, Vincent; Fressengeas, Claude; Jahn, Sandro

    2016-06-01

    We present continuous modelling at inter-atomic scale of a high-angle symmetric tilt boundary in forsterite. The model is grounded in periodic arrays of dislocation and disclination dipoles built on information gathered from discrete atomistic configurations generated by molecular dynamics simulations. The displacement, distortion (strain and rotation), curvature, dislocation and disclination density fields are determined in the boundary area using finite difference and interpolation techniques between atomic sites. The distortion fields of the O, Si and Mg sub-lattices are detailed to compare their roles in the accommodation of lattice incompatibility along the boundary. It is shown that the strain and curvature fields associated with the dislocation and disclination fields in the 'skeleton' O and Si sub-lattices accommodate the tilt incompatibility, whereas the elastic strain and rotation fields of the Mg sub-lattice are essentially compatible and induce stresses balancing the incompatibility stresses in the overall equilibrium.

  14. Visualization of atomic-scale phenomena in superconductors: application to FeSe

    DOE PAGESBeta

    Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas; Cao, Chao; Hirschfeld, Peter J.

    2014-10-31

    Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observedmore » near defects in superconducting FeSe.« less

  15. Applicability of Macroscopic Wear and Friction Laws on the Atomic Length Scale

    NASA Astrophysics Data System (ADS)

    Eder, S. J.; Feldbauer, G.; Bianchi, D.; Cihak-Bayr, U.; Betz, G.; Vernes, A.

    2015-07-01

    Using molecular dynamics, we simulate the abrasion process of an atomically rough Fe surface with multiple hard abrasive particles. By quantifying the nanoscopic wear depth in a time-resolved fashion, we show that Barwell's macroscopic wear law can be applied at the atomic scale. We find that in this multiasperity contact system, the Bowden-Tabor term, which describes the friction force as a function of the real nanoscopic contact area, can predict the kinetic friction even when wear is involved. From this the Derjaguin-Amontons-Coulomb friction law can be recovered, since we observe a linear dependence of the contact area on the applied load in accordance with Greenwood-Williamson contact mechanics.

  16. Atomic-Scale Structure of a Liquid Metal-Insulator Interface

    SciTech Connect

    Ocko, B.M.; Tamam, L.; Pontoni, D.; Hofmann, T.; Reichert, H.; Deutsch, M.

    2010-04-01

    The structure of the liquid Hg/sapphire interface was measured with angstrom-scale resolution by high-energy X-ray reflectivity. The atomic Hg layering found at the interface is less pronounced than at the Hg/vapor interface, showing a twice-shorter decay length with depth, and a weaker peak/valley density contrast. We also find a near-interface, 8 {+-} 3 {angstrom} thick layer, the density of which, although depth-varying, is enhanced, on average, by 10 {+-} 5% relative to the bulk. The enhancement is assigned to a 0.13 {+-} 0.05 e/atom charge transfer from the Hg to the substrate, somewhat less than theory. The unexplained anomalous temperature dependence previously reported for the mercury/vapor density profile is absent here, implying a nonstructural origin for the anomaly.

  17. Combined short scale roughness and surface dielectric function gradient effects on the determination of tip-sample force in atomic force microscopy

    SciTech Connect

    Gusso, André

    2013-11-11

    The contribution of tip roughness to the van der Waals force between an atomic force microscopy probe tip and the sample is calculated using the multilayer effective medium model, which allows us to consider the relevant case of roughness characterized by correlation length and amplitude in the nanometer scale. The effect of the surface dielectric function gradient is incorporated in the tip-sample force model. It is concluded that for rms roughness in the few nanometers range the effect of short scale tip roughness is quite significant.

  18. In Situ Atom Scale Visualization of Domain Wall Dynamics in VO2 Insulator-Metal Phase Transition

    PubMed Central

    He, Xinfeng; Xu, Tao; Xu, Xiaofeng; Zeng, Yijie; Xu, Jing; Sun, Litao; Wang, Chunrui; Xing, Huaizhong; Wu, Binhe; Lu, Aijiang; Liu, Dingquan; Chen, Xiaoshuang; Chu, Junhao

    2014-01-01

    A domain wall, as a device, can bring about a revolution in developing manipulation of semiconductor heterostructures devices at the atom scale. However, it is a challenge for these new devices to control domain wall motion through insulator-metal transition of correlated-electron materials. To fully understand and harness this motion, it requires visualization of domain wall dynamics in real space. Here, domain wall dynamics in VO2 insulator-metal phase transition was observed directly by in situ TEM at atom scale. Experimental results depict atom scale evolution of domain morphologies and domain wall exact positions in (202) and (040) planes referring to rutile structure at 50°C. In addition, microscopic mechanism of domain wall dynamics and accurate lattice basis vector relationship of two domains were investigated with the assistance of X-ray diffraction, ab initio calculations and image simulations. This work offers a route to atom scale tunable heterostructure device application. PMID:25292447

  19. Atomic-scale modeling of particle size effects for the oxygen reduction reaction on Pt.

    SciTech Connect

    Tritsaris, G. A.; Greeley, J.; Rossmeisl, J.; Norskov, J. K.

    2011-07-01

    We estimate the activity of the oxygen reduction reaction on platinum nanoparticles of sizes of practical importance. The proposed model explicitly accounts for surface irregularities and their effect on the activity of neighboring sites. The model reproduces the experimentally observed trends in both the specific and mass activities for particle sizes in the range between 2 and 30 nm. The mass activity is calculated to be maximized for particles of a diameter between 2 and 4 nm. Our study demonstrates how an atomic-scale description of the surface microstructure is a key component in understanding particle size effects on the activity of catalytic nanoparticles.

  20. Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces.

    PubMed

    Calle-Vallejo, F; Martínez, J I; García-Lastra, J M; Rossmeisl, J; Koper, M T M

    2012-03-16

    Despite their importance in physics and chemistry, the origin and extent of the scaling relations between the energetics of adsorbed species on surfaces remain elusive. We demonstrate here that scalability is not exclusive to adsorbed atoms and their hydrogenated species but rather a general phenomenon between any set of adsorbates bound similarly to the surface. On the example of the near-surface alloys of Pt, we show that scalability is a result of identical variations of adsorption energies with respect to the valence configuration of both the surface components and the adsorbates. PMID:22540492

  1. Atomic-scale studies on the effect of boundary coherency on stability in twinned Cu

    SciTech Connect

    Niu, Rongmei; Han, Ke Su, Yi-Feng; Salters, Vincent J.

    2014-01-06

    The stored energy and hardness of nanotwinned (NT) Cu are related to interaction between dislocations and (111)-twin boundaries (TBs) studied at atomic scales by high-angle annular dark-field scanning transmission electron microscope. Lack of mobile dislocations at coherent TBs (CTBs) provides as-deposited NT Cu a rare combination of stability and hardness. The introduction of numerous incoherent TBs (ITBs) reduces both the stability and hardness. While storing more energy in their ITBs than in the CTBs, deformed NT Cu also exhibits high dislocation density and TB mobility and therefore has increased the driving force for recovery, coarsening, and recrystallization.

  2. Atomic-scale microstructure underneath nanoindentation in Al-Cr-N ceramic films

    NASA Astrophysics Data System (ADS)

    Zhuang, Chunqiang; Li, Zhipeng; Lin, Songsheng

    2015-12-01

    In this work, Al-Cr-N ceramic films deformed by nanoindentation were peeled off from silicon substrates and their atomic-scale microstructures underneath the indenter were investigated by high resolution transmission electron microscope (HR-TEM). Dislocations were formed underneath the indenter and they accumulated along nano-grain boundaries. The accumulative dislocations triggered the crack initiation along grain boundaries, and further resulted in the crack propagation. Dislocations were also observed in nano-grains on the lateral contact area. A model was proposed to describe the variation of microstructures under nanoindentation.

  3. Atomic-scale microstructure underneath nanoindentation in Al-Cr-N ceramic films

    SciTech Connect

    Zhuang, Chunqiang Li, Zhipeng; Lin, Songsheng

    2015-12-15

    In this work, Al-Cr-N ceramic films deformed by nanoindentation were peeled off from silicon substrates and their atomic-scale microstructures underneath the indenter were investigated by high resolution transmission electron microscope (HR-TEM). Dislocations were formed underneath the indenter and they accumulated along nano-grain boundaries. The accumulative dislocations triggered the crack initiation along grain boundaries, and further resulted in the crack propagation. Dislocations were also observed in nano-grains on the lateral contact area. A model was proposed to describe the variation of microstructures under nanoindentation.

  4. Characterization and calibration of the EOIM-III flight mass spectrometer in a high velocity oxygen atom beam

    NASA Technical Reports Server (NTRS)

    Koontz, S. L.; Cross, J. B.; Hunton, D.; Lan, E.

    1990-01-01

    Calibration and characterization of the quadrupole mass spectrometer component of the Evaluation of Oxygen Effects on Materials III (EOIM-III) space-flight experiment are reported in this paper. A high-velocity atom beam system was used to characterize the response of the flight mass spectrometer to high velocity oxygen atoms as well as the reaction/scattering products formed when the atom beam struck a surface. Carbon dioxide, carbon monoxide, and water were observed to form in the mass spectrometer whenever high velocity oxygen atoms were present. The major gaseous products formed from high-velocity atom-beam polymer reactions were easily detected and identified.

  5. Atomic-Scale Engineering of Abrupt Interface for Direct Spin Contact of Ferromagnetic Semiconductor with Silicon

    PubMed Central

    Averyanov, Dmitry V.; Karateeva, Christina G.; Karateev, Igor A.; Tokmachev, Andrey M.; Vasiliev, Alexander L.; Zolotarev, Sergey I.; Likhachev, Igor A.; Storchak, Vyacheslav G.

    2016-01-01

    Control and manipulation of the spin of conduction electrons in industrial semiconductors such as silicon are suggested as an operating principle for a new generation of spintronic devices. Coherent injection of spin-polarized carriers into Si is a key to this novel technology. It is contingent on our ability to engineer flawless interfaces of Si with a spin injector to prevent spin-flip scattering. The unique properties of the ferromagnetic semiconductor EuO make it a prospective spin injector into silicon. Recent advances in the epitaxial integration of EuO with Si bring the manufacturing of a direct spin contact within reach. Here we employ transmission electron microscopy to study the interface EuO/Si with atomic-scale resolution. We report techniques for interface control on a submonolayer scale through surface reconstruction. Thus we prevent formation of alien phases and imperfections detrimental to spin injection. This development opens a new avenue for semiconductor spintronics. PMID:26957146

  6. Atomic-Scale Engineering of Abrupt Interface for Direct Spin Contact of Ferromagnetic Semiconductor with Silicon

    NASA Astrophysics Data System (ADS)

    Averyanov, Dmitry V.; Karateeva, Christina G.; Karateev, Igor A.; Tokmachev, Andrey M.; Vasiliev, Alexander L.; Zolotarev, Sergey I.; Likhachev, Igor A.; Storchak, Vyacheslav G.

    2016-03-01

    Control and manipulation of the spin of conduction electrons in industrial semiconductors such as silicon are suggested as an operating principle for a new generation of spintronic devices. Coherent injection of spin-polarized carriers into Si is a key to this novel technology. It is contingent on our ability to engineer flawless interfaces of Si with a spin injector to prevent spin-flip scattering. The unique properties of the ferromagnetic semiconductor EuO make it a prospective spin injector into silicon. Recent advances in the epitaxial integration of EuO with Si bring the manufacturing of a direct spin contact within reach. Here we employ transmission electron microscopy to study the interface EuO/Si with atomic-scale resolution. We report techniques for interface control on a submonolayer scale through surface reconstruction. Thus we prevent formation of alien phases and imperfections detrimental to spin injection. This development opens a new avenue for semiconductor spintronics.

  7. An assessment of the formation of electrodeposited scales using scanning electron and atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Morizot, A. P.; Neville, A.; Taylor, J. D.

    2002-04-01

    The deposition of insoluble salts onto surfaces in process systems represents an important operational problem. Mineral scale formation (e.g. CaCO 3 and BaSO 4) can result from fluid streams becoming supersaturated when incompatible waters combine (e.g. in oil recovery) or can be formed when cathodic protection is applied and electrodeposition occurs. In this study, electrodeposition is studied on metal rotating disk electrodes (RDE) in artificial seawater under static conditions and under rotation at 400 rpm. Also, a Ca-free brine and a Mg-free brine of the same dissolved solids level were used in static tests. The focus of the study is the assessment of the electrochemical response of the system under potentiostatic control and correlation of the current versus time measurements to the characteristics of the scale determined via scanning electron microscopy and atomic force microscopy analysis.

  8. Fabrication Of Atomic-scale Gold Junctions By Electrochemical Plating Technique Using A Common Medical Disinfectant

    NASA Astrophysics Data System (ADS)

    Umeno, Akinori; Hirakawa, Kazuhiko

    2005-06-01

    Iodine tincture, a medical liquid familiar as a disinfectant, was introduced as an etching/deposition electrolyte for the fabrication of nanometer-separated gold electrodes. In the gold dissolved iodine tincture, the gold electrodes were grown or eroded slowly in atomic scale, enough to form quantum point contacts. The resistance evolution during the electrochemical deposition showed plateaus at integer multiples of the resistance quantum, (2e2/h)-1, at the room temperature. The iodine tincture is a commercially available common material, which makes the fabrication process to be the simple and cost effective. Moreover, in contrast to the conventional electrochemical approaches, this method is free from highly toxic cyanide compounds or extraordinary strong acid. We expect this method to be a useful interface between single-molecular-scale structures and macroscopic opto-electronic devices.

  9. Atomic-Scale Engineering of Abrupt Interface for Direct Spin Contact of Ferromagnetic Semiconductor with Silicon.

    PubMed

    Averyanov, Dmitry V; Karateeva, Christina G; Karateev, Igor A; Tokmachev, Andrey M; Vasiliev, Alexander L; Zolotarev, Sergey I; Likhachev, Igor A; Storchak, Vyacheslav G

    2016-01-01

    Control and manipulation of the spin of conduction electrons in industrial semiconductors such as silicon are suggested as an operating principle for a new generation of spintronic devices. Coherent injection of spin-polarized carriers into Si is a key to this novel technology. It is contingent on our ability to engineer flawless interfaces of Si with a spin injector to prevent spin-flip scattering. The unique properties of the ferromagnetic semiconductor EuO make it a prospective spin injector into silicon. Recent advances in the epitaxial integration of EuO with Si bring the manufacturing of a direct spin contact within reach. Here we employ transmission electron microscopy to study the interface EuO/Si with atomic-scale resolution. We report techniques for interface control on a submonolayer scale through surface reconstruction. Thus we prevent formation of alien phases and imperfections detrimental to spin injection. This development opens a new avenue for semiconductor spintronics. PMID:26957146

  10. Tomography, control, and characterization of entanglement in a three-level atomic system

    SciTech Connect

    Sandhya, S. N.; Ravishankar, V.

    2010-12-15

    We study the quantum correlations of the radiation emitted by three-level atoms (cascade type) interacting with two driving fields. In the linear regime, and in the Weisskopf-Wigner approximation, we show that the atomic and the two-photon density matrix are equivalent to each other. This facilitates the tomography of the two-mode state to be realized by measurements on either the atomic system or the emitted fields. While, in general, one needs 4{sup N} measurements for the tomography of an N-photon state, we show that one needs (N+1){sup 2}-1 observables for the tomography of photons emitted by an atomic system. Thus there is an exponential reduction in the number of observables for the reconstruction of the class of N-photon states emitted by atoms. We show that the driving field strengths and detunings provide the control parameters for the preparation of a specific target state. Finally, we study the characterization of entanglement of the two-photon state. We observe that a characterization of entanglement in terms of a single parameter is not possible when the system is in a mixed state; therefore, we provide a description in terms of the newly introduced probability distribution for entanglement, in various regimes of interest.

  11. Products of two atoms in Krull monoids and arithmetical characterizations of class groups☆

    PubMed Central

    Baginski, Paul; Geroldinger, Alfred; Grynkiewicz, David J.; Philipp, Andreas

    2013-01-01

    Let H be a Krull monoid with finite class group G such that every class contains a prime divisor and let D(G) be the Davenport constant of G. Then a product of two atoms of H can be written as a product of at most D(G) atoms. We study this extremal case and consider the set U{2,D(G)}(H) defined as the set of all l∈N with the following property: there are two atoms u,v∈H such that uv can be written as a product of l atoms as well as a product of D(G) atoms. If G is cyclic, then U{2,D(G)}(H)={2,D(G)}. If G has rank two, then we show that (apart from some exceptional cases) U{2,D(G)}(H)=[2,D(G)]∖{3}. This result is based on the recent characterization of all minimal zero-sum sequences of maximal length over groups of rank two. As a consequence, we are able to show that the arithmetical factorization properties encoded in the sets of lengths of a rank 2 prime power order group uniquely characterizes the group. PMID:27087726

  12. Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation

    NASA Astrophysics Data System (ADS)

    Bertolus, Marjorie; Freyss, Michel; Dorado, Boris; Martin, Guillaume; Hoang, Kiet; Maillard, Serge; Skorek, Richard; Garcia, Philippe; Valot, Carole; Chartier, Alain; Van Brutzel, Laurent; Fossati, Paul; Grimes, Robin W.; Parfitt, David C.; Bishop, Clare L.; Murphy, Samuel T.; Rushton, Michael J. D.; Staicu, Dragos; Yakub, Eugen; Nichenko, Sergii; Krack, Matthias; Devynck, Fabien; Ngayam-Happy, Raoul; Govers, Kevin; Deo, Chaitanya S.; Behera, Rakesh K.

    2015-07-01

    This article presents a synthesis of the investigations at the atomic scale of the transport properties of defects and fission gases in uranium dioxide, as well as of the transfer of results from the atomic scale to models at the mesoscopic scale, performed during the F-BRIDGE European project (2008-2012). We first present the mesoscale models used to investigate uranium oxide fuel under irradiation, and in particular the cluster dynamics and kinetic Monte Carlo methods employed to model the behaviour of defects and fission gases in UO2, as well as the parameters of these models. Second, we describe briefly the atomic scale methods employed, i.e. electronic structure calculations and empirical potential methods. Then, we show the results of the calculation of the data necessary for the mesoscale models using these atomic scale methods. Finally, we summarise the links built between the atomic and mesoscopic scale by listing the data calculated at the atomic scale which are to be used as input in mesoscale modelling. Despite specific difficulties in the description of fuel materials, the results obtained in F-BRIDGE show that atomic scale modelling methods are now mature enough to obtain precise data to feed higher scale models and help interpret experiments on nuclear fuels. These methods bring valuable insight, in particular the formation, binding and migration energies of point and extended defects, fission product localization, incorporation energies and migration pathways, elementary mechanisms of irradiation induced processes. These studies open the way for the investigation of other significant phenomena involved in fuel behaviour, in particular the thermochemical and thermomechanical properties and their evolution in-pile, complex microstructures, as well as of more complex fuels.

  13. Fabrication of large scale nanostructures based on a modified atomic force microscope nanomechanical machining system.

    PubMed

    Hu, Z J; Yan, Y D; Zhao, X S; Gao, D W; Wei, Y Y; Wang, J H

    2011-12-01

    The atomic force microscope (AFM) tip-based nanomechanical machining has been demonstrated to be a powerful tool for fabricating complex 2D∕3D nanostructures. But the machining scale is very small, which holds back this technique severely. How to enlarge the machining scale is always a major concern for the researches. In the present study, a modified AFM tip-based nanomechanical machining system is established through combination of a high precision X-Y stage with the moving range of 100 mm × 100 mm and a commercial AFM in order to enlarge the machining scale. It is found that the tracing property of the AFM system is feasible for large scale machining by controlling the constant normal load. Effects of the machining parameters including the machining direction and the tip geometry on the uniform machined depth with a large scale are evaluated. Consequently, a new tip trace and an increasing load scheme are presented to achieve a uniform machined depth. Finally, a polymer nanoline array with the dimensions of 1 mm × 0.7 mm, the line density of 1000 lines/mm and the average machined depth of 150 nm, and a 20 × 20 polymer square holes array with the scale of 380 μm × 380 μm and the average machined depth of 250 nm are machined successfully. The uniform of the machined depths for all the nanostructures is acceptable. Therefore, it is verified that the AFM tip-based nanomechanical machining method can be used to machine millimeter scale nanostructures. PMID:22225244

  14. Energy corrugation in atomic-scale friction on graphite revisited by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Sun, Xiao-Yu; Qi, Yi-Zhou; Ouyang, Wengen; Feng, Xi-Qiao; Li, Qunyang

    2015-12-01

    Although atomic stick-slip friction has been extensively studied since its first demonstration on graphite, the physical understanding of this dissipation-dominated phenomenon is still very limited. In this work, we perform molecular dynamics (MD) simulations to study the frictional behavior of a diamond tip sliding over a graphite surface. In contrast to the common wisdom, our MD results suggest that the energy barrier associated lateral sliding (known as energy corrugation) comes not only from interaction between the tip and the top layer of graphite but also from interactions among the deformed atomic layers of graphite. Due to the competition of these two subentries, friction on graphite can be tuned by controlling the relative adhesion of different interfaces. For relatively low tip-graphite adhesion, friction behaves normally and increases with increasing normal load. However, for relatively high tip-graphite adhesion, friction increases unusually with decreasing normal load leading to an effectively negative coefficient of friction, which is consistent with the recent experimental observations on chemically modified graphite. Our results provide a new insight into the physical origins of energy corrugation in atomic scale friction.

  15. Gas Atomization Precursor Powder Approach for Simplified Large-Scale Production of Oxide Dispersion

    SciTech Connect

    Meyer, John; Anderson, Iver; Rieken, Joel; Byrd, David

    2011-04-01

    Oxide dispersion strengthened (ODS) Ni-based alloys show promise for future energy applications that require high-temperature and oxidation resistant properties. Gas atomization reaction synthesis (GARS), with a mixed (Ar/O{sub 2}) atomization gas, is being developed as a simplified route for producing ODS precursor powders. Internal oxidation studies determined Ni-Cr-Y-(Hf or Ti) containing systems are suitable for production of ODS alloys via hot consolidation, which is used to encourage oxygen exchange between the less stable surface oxide phase and reactive alloying elements, resulting in highly stable nano-metric dispersoid formation. Size control of powders is key to optimizing microstructural and strengthening features. Aspiration and, previously, water modeling experiments were used to develop atomization process parameters that encourage controlled powder production while maintaining reduced operating costs when implemented on an industrial scale. For an increase in pour tube extension: aspiration base pressure at any given operating pressure was found to decrease while wake closure pressure was found to increase. Aspiration hysteresis was observed as recorded previously in the literature. Light emission was observed above wake closure pressures.

  16. Atomic Scale Imaging of Nucleation and Growth Trajectories of an Interfacial Bismuth Nanodroplet.

    PubMed

    Li, Yingxuan; Bunes, Benjamin R; Zang, Ling; Zhao, Jie; Li, Yan; Zhu, Yunqing; Wang, Chuanyi

    2016-02-23

    Because of the lack of experimental evidence, much confusion still exists on the nucleation and growth dynamics of a nanostructure, particularly of metal. The situation is even worse for nanodroplets because it is more difficult to induce the formation of a nanodroplet while imaging the dynamic process with atomic resolution. Here, taking advantage of an electron beam to induce the growth of Bi nanodroplets on a SrBi2Ta2O9 platelet under a high resolution transmission electron microscope (HRTEM), we directly observed the detailed growth pathways of Bi nanodroplets from the earliest stage of nucleation that were previously inaccessible. Atomic scale imaging reveals that the dynamics of nucleation involves a much more complex trajectory than previously predicted based on classical nucleation theory (CNT). The monatomic Bi layer was first formed in the nucleation process, which induced the formation of the prenucleated clusters. Following that, critical nuclei for the nanodroplets formed both directly from the addition of atoms to the prenucleated clusters by the classical growth process and indirectly through transformation of an intermediate liquid film based on the Stranski-Krastanov growth mode, in which the liquid film was induced by the self-assembly of the prenucleated clusters. Finally, the growth of the Bi nanodroplets advanced through the classical pathway and sudden droplet coalescence. This study allows us to visualize the critical steps in the nucleation process of an interfacial nanodroplet, which suggests a revision of the perspective of CNT. PMID:26751625

  17. Optical characterization of subwavelength-scale solid immersion lenses

    NASA Astrophysics Data System (ADS)

    Kim, Myun-Sik; Scharf, Toralf; Haq, Mohammad Tahdiul; Nakagawa, Wataru; Herzig, Hans Peter

    2012-03-01

    We present the fabrication and optical characterization of nano-scale solid immersion lenses (nano-SILs) with sizes down to a subwavelength range. Submicron-scale cylinders fabricated by electron-beam lithography (EBL) are thermally reflowed to form a spherical shape. Subsequent soft lithography leads to nano-SILs on transparent substrates, i.e. glass, for optical characterization with visible light. The optical characterization is performed using a high-resolution interference microscope (HRIM) with illumination at 642 nm wavelength. The measurements of the 3D amplitude and phase fields provide information on the spot size and the peak intensity. In particular, the phase measurement is a more convincing proof of the Airy disc size reduction rather than the full-width at half maximum (FWHM) spot size. The focal spots produced by the nano-SILs show both spot-size reduction and enhanced optical intensity, which are consistent with the immersion effect. In this way, we experimentally confirm the immersion effect of a subwavelength-size SIL (d = 530 nm and h = 45 nm) with a spot reduction ratio of 1.35, which is less than the expected value of 1.5, most likely due to the slightly non-ideal shape of the nano-SIL.

  18. Long-lived BLOCH oscillations with bosonic sr atoms and application to gravity measurement at the micrometer scale.

    PubMed

    Ferrari, G; Poli, N; Sorrentino, F; Tino, G M

    2006-08-11

    We report on the observation of Bloch oscillations on the unprecedented time scale of several seconds. The experiment is carried out with ultracold bosonic 88Sr atoms loaded into a vertical optical standing wave. The negligible atom-atom elastic cross section and zero angular momentum in the ground state makes 88Sr an almost ideal Bose gas, insensitive to typical mechanisms of decoherence due to thermalization and external stray fields. The small size of the system enables precision measurements of forces at micrometer scale. This is a challenge in physics for studies of surfaces, Casimir effects, and searches for deviations from Newtonian gravity predicted by theories beyond the standard model. PMID:17026151

  19. Observation of atomic scale compositional and displacive modulations in incommensurate melilite electrolytes

    SciTech Connect

    Wei, Fengxia; Williams, Tim; An, Tao; Baikie, Tom; Kloc, Christian; Wei, Jun; White, Tim

    2013-07-15

    The paradigm that functional materials are adequately described as three-dimensional crystal structures is not universally tenable. Gallate melilites are efficient oxide ion conductors at intermediate temperatures (∼750 °C) with non-rational crystallographic modulations presumed to play a key role in significantly enhancing oxygen mobility. Lattice distortions associated with incommensuration are usually extrapolated from diffraction analysis of volumes greatly exceeding the scale of modulation. Therefore, opportunities for making direct nanometric measurements are exceptionally valuable for correlating structure with function. In [CaLn]{sub 2}[Ga]{sub 2}[Ga{sub 2}O{sub 7}]{sub 2} (Ln=Nd, La) melilites, atomic displacive and compositional modulation waves can be imaged by high angle annular dark field and bright field scanning transmission electron microscopy with contrast quantified through electron scattering simulation. Here, we present atomic scale observations of (3+2)-dimensional modulations in gallate melilites which expands our understanding of the ion conduction mechanism and provides guidance for enhancing the performance of solid oxide fuel cells through crystal chemical tailoring. - Highlights: • Characterise the (3+2)-dimensional melilite electrolytes using STEM technique. • Direct observation on displacive and compositional modulation in melilites. • Structural flexibility reduces when increasing interstitial oxygen. • Domain-like incommensurate modulation model is proposed.

  20. Atomic-scale effects behind structural instabilities in Si lamellae during ion beam thinning

    SciTech Connect

    Holmstroem, E.; Nordlund, K.; Kotakoski, J.; Lechner, L.; Kaiser, U.

    2012-03-15

    The rise of nanotechnology has created an ever-increasing need to probe structures on the atomic scale, to which transmission electron microscopy has largely been the answer. Currently, the only way to efficiently thin arbitrary bulk samples into thin lamellae in preparation for this technique is to use a focused ion beam (FIB). Unfortunately, the established FIB thinning method is limited to producing samples of thickness above {approx}20 nm. Using atomistic simulations alongside experiments, we show that this is due to effects from finite ion beam sharpness at low milling energies combined with atomic-scale effects at high energies which lead to shrinkage of the lamella. Specifically, we show that attaining thickness below 26 nm using a milling energy of 30 keV is fundamentally prevented by atomistic effects at the top edge of the lamella. Our results also explain the success of a recently proposed alternative FIB thinning method, which is free of the limitations of the conventional approach due to the absence of these physical processes.

  1. Large-scale synthesis of WSe2 atomic layers on SiO2/Si

    NASA Astrophysics Data System (ADS)

    Cao, Hui-Wen; Zhao, Hai-Ming; Xin, Xin; Shao, Peng-Zhi; Qi, Han-Yu; Jian, Mu-Qiang; Zhang, Ying-Ying; Yang, Yi; Ren, Tian-Ling

    2016-06-01

    We report a systematic study of large-scale growth of high-quality WSe2 atomic layers directly on SiO2/Si substrates using a convenient method. Various parameters, especially growth temperatures, flow rate of carrier gas and tube pressure, are investigated in affecting the properties of as-grown WSe2 flakes in terms of their sizes, shapes and thickness. The pre-annealing step is demonstrated to be a key role in achieving the large-scale growth. Under an optimized condition, the lateral size of triangular single-crystal monolayer WSe2 is up to 30 μm and the area of the monolayer thin film can be up to 0.25 mm2. And some other interesting features, such as nanoflowers, are observed, which are a promising for catalyzing research. Raman spectrum and microphotoluminescence indicate distinct layer dependent efficiency. Auger electron spectroscopy (AES) studies demonstrate the atomic concentration of the as-grown WSe2. Electrical transport further shows that the p-type WSe2 field-effect transistors exhibit excellent electrical properties with carrier mobility of ˜64 cm2ṡV‑1ṡs‑1 and current on/off ratio over 105. These results are comparable to the exfoliated materials.

  2. Atomic-scale investigations of the struct. and dynamics of complex catalytic materials

    SciTech Connect

    Karl Sohlberg, Drexel University

    2007-05-16

    By some accounts, catalysis impacts ≥ 30% of GDP in developed countries [Maxwell, I. E. Nature 394, 325-326 (1998)]. Catalysis is the enabling technology for petroleum production, for control of gaseous emissions from petroleum combustion, and for the production of industrial and consumer chemicals. Future applications of catalysis are potentially even more far reaching. There is an ever-growing need to move the economy from a fossil-fuel energy base to cleaner alternatives. Hydrogen-based combustion systems and fuel cells could play a dominant role, given a plentiful and inexpensive source of hydrogen. Photocatalysis is the most promising clean technology for hydrogen production, relying solely on water and sunlight, but performance enhancements in photocatalysis are needed to make this technology economically competitive. Given the enormously wide spread utilization of catalysts, even incremental performance enhancements would have far-reaching benefits for multiple end-use sectors. In the area of fuel and chemical production, such improvements would translate into vast reductions in energy consumption. At the consumption end, improvements in the catalysts involved would yield tremendous reductions in pollution. In the area of photocatalysis, such efficiency improvements could finally render hydrogen an economically viable fuel. Prerequisite to the non-empirical design and refinement of improved catalysts is the identification of the atomic-scale structure and properties of the catalytically active sites. This has become a major industrial research priority. The focus of this research program was to combine atomic-resolution Z-contrast electron microscopy with first-principles density functional theory calculations to deliver an atomic-scale description of heterogeneous catalytic systems that could form the basis for non-empirical design of improved catalysts with greater energy efficiency.

  3. Soil hydrologic characterization for modeling large scale soil remediation protocols

    NASA Astrophysics Data System (ADS)

    Romano, Nunzio; Palladino, Mario; Di Fiore, Paola; Sica, Benedetto; Speranza, Giuseppe

    2014-05-01

    In Campania Region (Italy), the Ministry of Environment identified a National Interest Priority Sites (NIPS) with a surface of about 200,000 ha, characterized by different levels and sources of pollution. This area, called Litorale Domitio-Agro Aversano includes some polluted agricultural land, belonging to more than 61 municipalities in the Naples and Caserta provinces. In this area, a high level spotted soil contamination is moreover due to the legal and outlaw industrial and municipal wastes dumping, with hazardous consequences also on the quality of the water table. The EU-Life+ project ECOREMED (Implementation of eco-compatible protocols for agricultural soil remediation in Litorale Domizio-Agro Aversano NIPS) has the major aim of defining an operating protocol for agriculture-based bioremediation of contaminated agricultural soils, also including the use of crops extracting pollutants to be used as biomasses for renewable energy production. In the framework of this project, soil hydrologic characterization plays a key role and modeling water flow and solute transport has two main challenging points on which we focus on. A first question is related to the fate of contaminants infiltrated from stormwater runoff and the potential for groundwater contamination. Another question is the quantification of fluxes and spatial extent of root water uptake by the plant species employed to extract pollutants in the uppermost soil horizons. Given the high variability of spatial distribution of pollutants, we use soil characterization at different scales, from field scale when facing root water uptake process, to regional scale when simulating interaction between soil hydrology and groundwater fluxes.

  4. Geophysical characterization of Hydrogeological processes at the catchment scale

    NASA Astrophysics Data System (ADS)

    Flores Orozco, Adrian; Gallistl, Jakob; Schlögel, Ingrid; Chwatal, Werner; Oismüller, Markus; Blöschl, Günter

    2016-04-01

    The characterization of hydrogeological properties in the subsurface with high resolution across space and time scales is critical to improve our understanding of water flow and transport processes. However, to date, hydrogeological investigations are mainly performed through well-tests or the analysis of samples, thus, limiting the spatial resolution of the investigation. To properly capture heterogeneities in the subsurface controlling surface-groundwater interactions, modern hydrogeological studies require the development of innovative investigation techniques that permit to gain continuous information about subsurface state with high spatial and temporal resolution at different scales: from the pore-space all the way to the catchment. To achieve this, we propose the conduction of geophysical surveys, in particular field-scale Spectral Induced Polarization (SIP) imaging measurements. SIP images provide information about the complex electrical conductivity (CEC), which is controlled by important hydrogeological parameters, such as porosity, water content and the chemical properties of the pore-water. Here, we present imaging results collected at the catchment scale (approximately 66 ha), which permitted to gain detailed information about the spatial variability of hydrogeological parameters at different scales. The heterogeneities observed in the geophysical images revealed consistency with independent information collected at the study area. In addition to this, and taking into account that different geophysical methods yield information about different properties and at diverse scales, interpretation of the SIP images was improved by incorporation of complementary measurements, such as: ElectroMagnetic Induction (EMI), Ground Penetrating Radar (GPR), Multichannel Analysis of Surface-Waves (MASW) and Seismic Refraction-Reflection (SRR).

  5. Instrumentation Development for Large Scale Hypersonic Inflatable Aerodynamic Decelerator Characterization

    NASA Technical Reports Server (NTRS)

    Swanson, Gregory T.; Cassell, Alan M.

    2011-01-01

    Hypersonic Inflatable Aerodynamic Decelerator (HIAD) technology is currently being considered for multiple atmospheric entry applications as the limitations of traditional entry vehicles have been reached. The Inflatable Re-entry Vehicle Experiment (IRVE) has successfully demonstrated this technology as a viable candidate with a 3.0 m diameter vehicle sub-orbital flight. To further this technology, large scale HIADs (6.0 8.5 m) must be developed and tested. To characterize the performance of large scale HIAD technology new instrumentation concepts must be developed to accommodate the flexible nature inflatable aeroshell. Many of the concepts that are under consideration for the HIAD FY12 subsonic wind tunnel test series are discussed below.

  6. Co-Occurring Atomic Contacts for the Characterization of Protein Binding Hot Spots

    PubMed Central

    Liu, Qian; Ren, Jing; Song, Jiangning; Li, Jinyan

    2015-01-01

    A binding hot spot is a small area at a protein-protein interface that can make significant contribution to binding free energy. This work investigates the substantial contribution made by some special co-occurring atomic contacts at a binding hot spot. A co-occurring atomic contact is a pair of atomic contacts that are close to each other with no more than three covalent-bond steps. We found that two kinds of co-occurring atomic contacts can play an important part in the accurate prediction of binding hot spot residues. One is the co-occurrence of two nearby hydrogen bonds. For example, mutations of any residue in a hydrogen bond network consisting of multiple co-occurring hydrogen bonds could disrupt the interaction considerably. The other kind of co-occurring atomic contact is the co-occurrence of a hydrophobic carbon contact and a contact between a hydrophobic carbon atom and a π ring. In fact, this co-occurrence signifies the collective effect of hydrophobic contacts. We also found that the B-factor measurements of several specific groups of amino acids are useful for the prediction of hot spots. Taking the B-factor, individual atomic contacts and the co-occurring contacts as features, we developed a new prediction method and thoroughly assessed its performance via cross-validation and independent dataset test. The results show that our method achieves higher prediction performance than well-known methods such as Robetta, FoldX and Hotpoint. We conclude that these contact descriptors, in particular the novel co-occurring atomic contacts, can be used to facilitate accurate and interpretable characterization of protein binding hot spots. PMID:26675422

  7. Characterization of a binary karst aquifer using process time scales

    NASA Astrophysics Data System (ADS)

    Birk, Steffen; Wagner, Thomas

    2013-04-01

    Within "a theoretical framework for the interpretation of karst spring signals" (Covington, EGU2012-853-1) process length scales that characterize the travel distances required for damping pulses of physicochemical parameters of spring waters such as electrical conductivity and temperature were derived (Covington et al., J. Geophys. Res., 2012). These length scales can be converted to corresponding process time scales characterizing the travel times needed for damping the pulses. This is particularly convenient if the travel distance is unknown. In this case the time lag between the increase of spring discharge and subsequent physicochemical responses at the spring may provide an estimate of the travel time. In binary karst aquifers with localized recharge from a sinking stream, the recharge pulse can be directly observed and thus travel times are readily obtained from the time delay of the physicochemical spring responses. If the spring response is strongly damped travel times can be inferred from artificial tracer testing. In this work, time scales for carbonate dissolution and heat transport were used for characterizing the binary Lurbach-Tanneben karst aquifer (Austria). This aquifer receives allogenic recharge from the sinking stream Lurbach and is drained by two springs, namely the Hammerbach and the Schmelzbach. The two springs show different thermal responses to two recharge events in December 2008: Whereas the temperature of the Schmelzbach responds within one day after the flood pulse in the Lurbach, the temperature signal is strongly damped at the Hammerbach. The evaluation based on the thermal time scale thus suggests that the Schmelzbach spring is fed by conduits with hydraulic diameters at least in the order of decimetres. In contrast, the damping of the thermal responses at the Hammerbach may be due to lower hydraulic diameters and/or longer residence times. Interestingly, the Hammerbach did show thermal responses in the time before a flood event in

  8. Multiscale Hydrogeophysical Data Assimilation for Plume-Scale Subsurface Characterization

    NASA Astrophysics Data System (ADS)

    Wainwright, H. M.; Sassen, D. S.; Chen, J.; Hubbard, S. S.

    2011-12-01

    Predictions of subsurface contaminant plume evolution and natural attenuation capacity often fail due to the difficulty to tractably characterize heterogeneity of flow-and-transport properties at the plume-relevant scales. This study presents a stochastic-estimation framework for assimilating multiscale datasets and characterizing a plume-scale subsurface domain. We utilize the concept of reactive facies, which is based on the hypothesis that we can identify packages of sediments that have distinct distributions of properties influencing reactive transport, such as effective surface area, mineralogy and permeability. Because geophysical attributes are often sensitive to some of those properties, this concept allows us to take advantage of both geophysical and lithological datasets, to characterize the spatial distribution of reactive transport parameters. Previous research has illustrated that crosshole geophysical methods can be used to identify and spatially distribute reactive facies at the local scale. To map the spatial distribution of reactive facies at the plume-scale, we must (1) honor the large-scale trend without smoothing out the detail structure of facies, and (2) assimilate multi-source, multiscale datasets in a consistent manner, including wellbore data and crosshole and surface geophysical data. To tackle these challenges, we have developed a hierarchical Bayesian framework, which consists of three statistical sub-models: a data model, a process model, and a prior model. The data model - developed according to the stochastic feature of measurement errors - provides the linkage between the multiple geophysical datasets and the spatially distributed geophysical attributes through linear/nonlinear forward models. The process model describes the spatial distribution of reactive facies and geophysical attributes as spatial random processes controlled by geostatistical and petrophysical parameters. We use an indicator random field with a trend function for

  9. Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate antiporter

    NASA Astrophysics Data System (ADS)

    Moradi, Mahmoud; Enkavi, Giray; Tajkhorshid, Emad

    2015-09-01

    Membrane transporters actively translocate their substrate by undergoing large-scale structural transitions between inward- (IF) and outward-facing (OF) states (`alternating-access' mechanism). Despite extensive structural studies, atomic-level mechanistic details of such structural transitions, and as importantly, their coupling to chemical events supplying the energy, remain amongst the most elusive aspects of the function of these proteins. Here we present a quantitative, atomic-level description of the functional thermodynamic cycle for the glycerol-3-phosphate:phosphate antiporter GlpT by using a novel approach in reconstructing the free energy landscape governing the IF<-->OF transition along a cyclic transition pathway involving both apo and substrate-bound states. Our results provide a fully atomic description of the complete transport process, offering a structural model for the alternating-access mechanism and substantiating the close coupling between global structural transitions and local chemical events.

  10. Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate antiporter

    PubMed Central

    Moradi, Mahmoud; Enkavi, Giray; Tajkhorshid, Emad

    2015-01-01

    Membrane transporters actively translocate their substrate by undergoing large-scale structural transitions between inward- (IF) and outward-facing (OF) states (‘alternating-access' mechanism). Despite extensive structural studies, atomic-level mechanistic details of such structural transitions, and as importantly, their coupling to chemical events supplying the energy, remain amongst the most elusive aspects of the function of these proteins. Here we present a quantitative, atomic-level description of the functional thermodynamic cycle for the glycerol-3-phosphate:phosphate antiporter GlpT by using a novel approach in reconstructing the free energy landscape governing the IF↔OF transition along a cyclic transition pathway involving both apo and substrate-bound states. Our results provide a fully atomic description of the complete transport process, offering a structural model for the alternating-access mechanism and substantiating the close coupling between global structural transitions and local chemical events. PMID:26417850

  11. Characterization of molecular and atomic species adsorbed on ferroelectric and semiconductor surfaces

    NASA Astrophysics Data System (ADS)

    Bharath, Satyaveda Chavi

    In order to clarify the mechanisms behind the adsorption of atomic and molecular species adsorbed on ferroelectric surfaces, single crystalline lithium niobate (LiNbO3, LN), 'Z-cut' along the (0001) plane, has been prepared, characterized and subsequently exposed to molecular and atomic species. 4-n-octyl-4'-cyanobiphenyl (8CB) liquid crystal was chosen as a polar molecule for our model system for this study. Low-energy electron diffraction (LEED), atomic force microscopy (AFM), surface contact angles (CA), and X-ray photoelectron spectroscopy (XPS) were used to characterize the surface of LN as well as the nature of the liquid crystal films grown on the surface. Atomically flat LN surfaces were prepared as a support for monolayer thick, 8CB molecular domains. Also, for the purpose of gaining a fundamental understanding of low coverage interactions of metal atoms on ferroelectric surfaces, we choose to deposit gold onto the LN surface. These gold atomic layers were grown under UHV conditions and characterized. Understanding anchoring mechanisms and thin film organization for LC molecules and metal atoms on uniformly poled surfaces allows for a fuller appreciation of how molecular deposition of other polarizable molecules on patterned poled LN surfaces would occur as well as yielding greater insight on the atomic characteristics of metal on ferroelectric interfaces. Also, to reveal the mechanisms involved in the adsorption of organic aromatic molecules on high-index Si surfaces, thiophene (C4H 4S) and pyrrole (C4H5N) molecules were dosed on prepared Si(5 5 12)-2x1 surfaces as our experimental system. The Si(5 5 12) surface was prepared to produce a 2x1 reconstruction after which molecules were dosed at low exposure to observe the preferred adsorption sites on the surface. All surface preparation and experiments were performed in UHV and measurements of the surface before and after deposition were performed using scanning tunneling microscopy (STM). Fundamental

  12. Micro- and Nano-scale Measurement of the Thermophysical Properties of Polymeric Materials Using Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Dawson, Angela; Rides, Martin; Cuenat, Alexandre; Winkless, Laurie

    2013-05-01

    To realize the benefits and optimize the performance of micro- and nano-structured materials and thin films, designers need to understand and thus be able to characterize their thermal, thermophysical, and thermomechanical properties on appropriate length scales. This paper describes the determination of glass-transition temperatures of polymers on the micro-scale, obtained from contact force-distance curves for poly(methyl methacrylate) and poly(vinyl acetate) measured using an atomic force microscope (AFM). Measurements were made using a standard AFM tip where thin films were heated using a temperature controlled hot stage and by using a scanning thermal microscopy (SThM) probe. The latter was used either with the hot stage or with the SThM probe providing a localized heating source via Joule heating. Differences in the glass-transition temperature measured using the hot stage and Joule heating were apparent and considered to be due to heat transfer effects between the probe, specimen, and surroundings. Gradients of force-distance curves, pull-off and snap-in forces, and adhesion energy were obtained. The results suggest that the onset of changes in the material's mechanical properties at the glass transition was found to be dependent on the mechanical property measured, with pull-off force values changing at lower temperatures than the snap-in force and adhesion energy.

  13. Scaling relations in hyperfine shifts of impurity atoms in rare gas crystals

    SciTech Connect

    Bucher, M. )

    1991-06-15

    The hf interaction of impurity atoms in rare gas crystals is investiga The ratio of the orbital moments of the impurity atom and the rare gas atom serveas a measure of each constituent's contribution to the net interaction energy. (AIP)

  14. Effective atomic number accuracy for kidney stone characterization using spectral CT

    NASA Astrophysics Data System (ADS)

    Joshi, M.; Langan, D. A.; Sahani, D. S.; Kambadakone, A.; Aluri, S.; Procknow, K.; Wu, X.; Bhotika, R.; Okerlund, D.; Kulkarni, N.; Xu, D.

    2010-04-01

    The clinical application of Gemstone Spectral ImagingTM, a fast kV switching dual energy acquisition, is explored in the context of noninvasive kidney stone characterization. Utilizing projection-based material decomposition, effective atomic number and monochromatic images are generated for kidney stone characterization. Analytical and experimental measurements are reported and contrasted. Phantoms were constructed using stone specimens extracted from patients. This allowed for imaging of the different stone types under similar conditions. The stone specimens comprised of Uric Acid, Cystine, Struvite and Calcium-based compositions. Collectively, these stone types span an effective atomic number range of approximately 7 to 14. While Uric Acid and Calcium based stones are generally distinguishable in conventional CT, stone compositions like Cystine and Struvite are difficult to distinguish resulting in treatment uncertainty. Experimental phantom measurements, made under increasingly complex imaging conditions, illustrate the impact of various factors on measurement accuracy. Preliminary clinical studies are reported.

  15. Characterization of intramolecular hydrogen bonds by atomic charges and charge fluxes.

    PubMed

    Baranović, Goran; Biliškov, Nikola; Vojta, Danijela

    2012-08-16

    The electronic charge redistribution and the infrared intensities of the two types of intramolecular hydrogen bonds, O-H···O and O-H···π, of o-hydroxy- and o-ethynylphenol, respectively, together with a set of related intermolecular hydrogen bond complexes are described in terms of atomic charges and charge fluxes derived from atomic polar tensors calculated at the B3LYP/cc-pVTZ level of theory. The polarizable continuum model shows that both the atomic charges and charge fluxes are strongly dependent on solvent. It is shown that their values for the OH bond in an intramolecular hydrogen bond are not much different from those for the "free" OH bond, but the changes are toward the values found for an intermolecular hydrogen bond. The intermolecular hydrogen bond is characterized not only by the decreased atomic charge but also by the enlarged charge flux term of the same sign producing thus an enormous increase in IR intensity. The overall behavior of the charges and fluxes of the hydrogen atom in OH and ≡CH bonds agree well with the observed spectroscopic characteristics of inter- and intramolecular hydrogen bonding. The main reason for the differences between the two types of the hydrogen bond lies in the molecular structure because favorable linear proton donor-acceptor arrangement is not possible to achieve within a small molecule. The calculated intensities (in vacuo and in polarizable continuum) are only in qualitative agreement with the measured data. PMID:22809455

  16. Chip Scale Atomic Resonator Frequency Stabilization System With Ultra-Low Power Consumption for Optoelectronic Oscillators.

    PubMed

    Zhao, Jianye; Zhang, Yaolin; Lu, Haoyuan; Hou, Dong; Zhang, Shuangyou; Wang, Zhong

    2016-07-01

    We present a long-term chip scale stabilization scheme for optoelectronic oscillators (OEOs) based on a rubidium coherent population trapping (CPT) atomic resonator. By locking a single mode of an OEO to the (85)Rb 3.035-GHz CPT resonance utilizing an improved phase-locked loop (PLL) with a PID regulator, we achieved a chip scale frequency stabilization system for the OEO. The fractional frequency stability of the stabilized OEO by overlapping Allan deviation reaches 6.2 ×10(-11) (1 s) and  ∼ 1.45 ×10 (-11) (1000 s). This scheme avoids a decrease in the extra phase noise performance induced by the electronic connection between the OEO and the microwave reference in common injection locking schemes. The total physical package of the stabilization system is [Formula: see text] and the total power consumption is 400 mW, which provides a chip scale and portable frequency stabilization approach with ultra-low power consumption for OEOs. PMID:26529751

  17. Acoustical and Flowfield Characterization of a Scaled Tabletop Rocket

    NASA Technical Reports Server (NTRS)

    Kandula, Max; Margasahayam, Ravi; Norton, Michael; Caimi, Raoul; Steinrock, T. (Technical Monitor); Venegas, Augusto (Technical Monitor)

    2001-01-01

    An analysis of the acoustical and flowfield environment for the scaled 1-pound-force (lbf) thrust tabletop motor was performed. This tabletop motor from NASA Stennis Space Center Is composed of Plexiglas burning In gaseous oxygen with a graphite insert for the nozzle portion. The nozzle has a throat diameter of 0.2 inch and an exit diameter of 0.38 Inch. With a chamber pressure at 55 pounds per square Inch absolute (psia), a normal shock is formed immediately downstream of the nozzle exit plane as the combustion products exhaust into the ambient at atmospheric pressure. The jet characterization Is based on computational fluid dynamics (CFD) in conjunction with Kirchhoff surface integral formulation and compared with correlations developed for measured rocket noise and a pressure fluctuation scaling (PFS) method. Predictions and comparisons are made for the overall sound pressure levels (OASPL's) and spectral dependence of sound pressure level (SPL). The overall objective of this effort is to develop methods for scaling the acoustic and flowfield environment of rockets with a wide range of thrust (1 lbf to 1 million lbf).

  18. Multi-scale Characterization of Cellulose TEMPO-Nanofiber Suspension

    NASA Astrophysics Data System (ADS)

    Mao, Yimin; Liu, Kai; Hsiao, Benjamin

    Cellulose nanofiber (CNF) suspensions were characterized at multiple length scales. CNF suspension was prepared by applying 2,2,6,6-tetramethyl-1- piperidinyloxy (TEMPO) oxidation method to dry wood pulp. TEMPO method was able to produce fine fibers with a cross section dimension being in the order of magnitude of several nanometers, and length being several hundred nanometers. The surface was negatively charged. Charge density was characterized by Zeta-potential measurement. Both small-angle X-ray (SAXS) and small-angle neutron (SANS) methods were employed to examine fiber dimensions in solution. Data fitting indicated that newly-developed ribbon model was able to capture the essence of CNF's geometry, which is also computationally economic. The rectangular-shaped cross section was consistent to cellulose's crystal structure; and was able to provide insights into how cellulose crystals were biologically synthesized and packed in nature. Multi-angle dynamic light scattering (DLS) was used to study CNF's diffusion properties. A strong scattering-angle dependence of auto-correlation function was observed. The characterization is useful to understanding suspension quality of CNF, and can provide guideline for follow-up research aimed for a variety of applications.

  19. Characterizing nano-scale electrocatalysis during partial oxidation of methane

    PubMed Central

    Lee, Daehee; Kim, Dongha; Kim, Joosun; Moon, Jooho

    2014-01-01

    Electrochemical analysis allows in situ characterization of solid oxide electrochemical cells (SOCs) under operating conditions. However, the SOCs that have been analyzed in this way have ill-defined or uncommon microstructures in terms of porosity and tortuosity. Therefore, the nano-scale characterization of SOCs with respect to three-phase boundaries has been hindered. We introduce novel in situ electrochemical analysis for SOCs that uses combined solid electrolyte potentiometry (SEP) and impedance measurements. This method is employed to investigate the oscillatory behavior of a porous Ni-yttria-stabilized zirconia (YSZ) anode during the partial oxidation of methane under ambient pressure at 800°C. The cyclic oxidation and reduction of nickel induces the oscillatory behavior in the impedance and electrode potential. The in situ characterization of the nickel surface suggests that the oxidation of the nickel occurs predominantly at the two-phase boundaries, whereas the nickel at the three-phase boundaries remains in the metallic state during the cyclic redox reaction. PMID:24487242

  20. Nanoscale assembly for molecular electronics and in situ characterization during atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Na, Jeong-Seok

    The work in this dissertation consists of a two-part study concerning molecular-based electronics and atomic layer deposition (ALD). As conventional "top-down" silicon-based technology approaches its expected physical and technical limits, researchers have paid considerable attention to "bottom-up" approaches including molecular-based electronics that self assembles molecular components and ALD techniques that deposit thin films with atomic layer control. Reliable fabrication of molecular-based devices and a lack of understanding of the conduction mechanisms through individual molecules still remain critical issues in molecular-based electronics. Nanoparticle/molecule(s)/nanoparticle assemblies of "dimers" and "trimers", consisting of two and three nanoparticles bridged by oligomeric ethynylene phenylene molecules (OPEs), respectively, are successfully synthesized by coworkers and applied to contact nanogap electrodes (< 70 nm) fabricated by an angled metal evaporation technique. We demonstrate successful trapping of nanoparticle dimers across nanogap electrodes by dielectrophoresis at 2 VAC, 1 MHz, and 60 s. The structures can be maintained electrically connected for long periods of time, enabling time- and temperature-dependent current-voltage (I-V) characterization. Conduction mechanisms through independent molecules are investigated by temperature dependent I-V measurements. An Arrhenius plot of log (I) versus 1/T exhibits a change of slope at ˜1.5 V, indicating the transition from direct tunneling to Fowler-Nordheim tunneling. Monitoring of the conductance is also performed in real-time during trapping as well as during other modification and exposure sequences after trapping over short-term and long-term time scales. The real-time monitoring of conductance through dimer structures during trapping offers immediate detection of a specific fault which is ascribed to a loss of active molecules and fusing of the nanoparticles in the junction occurring mostly at a

  1. Atom-scale compositional distribution in InAlAsSb-based triple junction solar cells by atom probe tomography.

    PubMed

    Hernández-Saz, J; Herrera, M; Delgado, F J; Duguay, S; Philippe, T; Gonzalez, M; Abell, J; Walters, R J; Molina, S I

    2016-07-29

    The analysis by atom probe tomography (APT) of InAlAsSb layers with applications in triple junction solar cells (TJSCs) has shown the existence of In- and Sb-rich regions in the material. The composition variation found is not evident from the direct observation of the 3D atomic distribution and because of this a statistical analysis has been required. From previous analysis of these samples, it is shown that the small compositional fluctuations determined have a strong effect on the optical properties of the material and ultimately on the performance of TJSCs. PMID:27306098

  2. Atom-scale compositional distribution in InAlAsSb-based triple junction solar cells by atom probe tomography

    NASA Astrophysics Data System (ADS)

    Hernández-Saz, J.; Herrera, M.; Delgado, F. J.; Duguay, S.; Philippe, T.; Gonzalez, M.; Abell, J.; Walters, R. J.; Molina, S. I.

    2016-07-01

    The analysis by atom probe tomography (APT) of InAlAsSb layers with applications in triple junction solar cells (TJSCs) has shown the existence of In- and Sb-rich regions in the material. The composition variation found is not evident from the direct observation of the 3D atomic distribution and because of this a statistical analysis has been required. From previous analysis of these samples, it is shown that the small compositional fluctuations determined have a strong effect on the optical properties of the material and ultimately on the performance of TJSCs.

  3. Atomic solid state energy scale: Universality and periodic trends in oxidation state

    NASA Astrophysics Data System (ADS)

    Pelatt, Brian D.; Kokenyesi, Robert S.; Ravichandran, Ram; Pereira, Clifford B.; Wager, John F.; Keszler, Douglas A.

    2015-11-01

    The atomic solid state energy (SSE) scale originates from a plot of the electron affinity (EA) and ionization potential (IP) versus band gap (EG). SSE is estimated for a given atom by assessing an average EA (for a cation) or an average IP (for an anion) for binary inorganic compounds having that specific atom as a constituent. Physically, SSE is an experimentally-derived average frontier orbital energy referenced to the vacuum level. In its original formulation, 69 binary closed-shell inorganic semiconductors and insulators were employed as a database, providing SSE estimates for 40 elements. In this contribution, EA and IP versus EG are plotted for an additional 92 compounds, thus yielding SSE estimates for a total of 64 elements from the s-, p-, d-, and f-blocks of the periodic table. Additionally, SSE is refined to account for its dependence on oxidation state. Although most cations within the SSE database are found to occur in a single oxidation state, data are available for nine d-block transition metals and one p-block main group metal in more than one oxidation state. SSE is deeper in energy for a higher cation oxidation state. Two p-block main group non-metals within the SSE database are found to exist in both positive and negative oxidation states so that they can function as a cation or anion. SSEs for most cations are positioned above -4.5 eV with respect to the vacuum level, and SSEs for all anions are positioned below. Hence, the energy -4.5 eV, equal to the hydrogen donor/acceptor ionization energy ε(+/-) or equivalently the standard hydrogen electrode energy, is considered to be an absolute energy reference for chemical bonding in the solid state.

  4. Bridged single-walled carbon nanotube-based atomic-scale mass sensors

    NASA Astrophysics Data System (ADS)

    Ali-Akbari, H. R.; Shaat, M.; Abdelkefi, A.

    2016-08-01

    The potentials of carbon nanotubes (CNTs) as mechanical resonators for atomic-scale mass sensing are presented. To this aim, a nonlocal continuum-based model is proposed to study the dynamic behavior of bridged single-walled carbon nanotube-based mass nanosensors. The carbon nanotube (CNT) is considered as an elastic Euler-Bernoulli beam with von Kármán type geometric nonlinearity. Eringen's nonlocal elastic field theory is utilized to model the interatomic long-range interactions within the structure of the CNT. This developed model accounts for the arbitrary position of the deposited atomic-mass. The natural frequencies and associated mode shapes are determined based on an eigenvalue problem analysis. An atom of xenon (Xe) is first considered as a specific case where the results show that the natural frequencies and mode shapes of the CNT are strongly dependent on the location of the deposited Xe and the nonlocal parameter of the CNT. It is also indicated that the first vibrational mode is the most sensitive when the mass is deposited at the middle of a single-walled carbon nanotube. However, when deposited in other locations, it is demonstrated that the second or third vibrational modes may be more sensitive. To investigate the sensitivity of bridged single-walled CNTs as mass sensors, different noble gases are considered, namely Xe, argon (Ar), and helium (He). It is shown that the sensitivity of the single-walled CNT to the Ar and He gases is much lower than the Xe gas due to the significant decrease in their masses. The derived model and performed analysis are so needed for mass sensing applications and particularly when the detected mass is randomly deposited.

  5. Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide.

    PubMed

    Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J; Schlom, Darrell G; Alem, Nasim; Gopalan, Venkatraman

    2016-01-01

    Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure. PMID:27578622

  6. Atomic-scale compositional mapping reveals Mg-rich amorphous calcium phosphate in human dental enamel.

    PubMed

    La Fontaine, Alexandre; Zavgorodniy, Alexander; Liu, Howgwei; Zheng, Rongkun; Swain, Michael; Cairney, Julie

    2016-09-01

    Human dental enamel, the hardest tissue in the body, plays a vital role in protecting teeth from wear as a result of daily grinding and chewing as well as from chemical attack. It is well established that the mechanical strength and fatigue resistance of dental enamel are derived from its hierarchical structure, which consists of periodically arranged bundles of hydroxyapatite (HAP) nanowires. However, we do not yet have a full understanding of the in vivo HAP crystallization process that leads to this structure. Mg(2+) ions, which are present in many biological systems, regulate HAP crystallization by stabilizing its precursor, amorphous calcium phosphate (ACP), but their atomic-scale distribution within HAP is unknown. We use atom probe tomography to provide the first direct observations of an intergranular Mg-rich ACP phase between the HAP nanowires in mature human dental enamel. We also observe Mg-rich elongated precipitates and pockets of organic material among the HAP nanowires. These observations support the postclassical theory of amelogenesis (that is, enamel formation) and suggest that decay occurs via dissolution of the intergranular phase. This information is also useful for the development of more accurate models to describe the mechanical behavior of teeth. PMID:27617291

  7. Atomic-scale compositional mapping reveals Mg-rich amorphous calcium phosphate in human dental enamel

    PubMed Central

    La Fontaine, Alexandre; Zavgorodniy, Alexander; Liu, Howgwei; Zheng, Rongkun; Swain, Michael; Cairney, Julie

    2016-01-01

    Human dental enamel, the hardest tissue in the body, plays a vital role in protecting teeth from wear as a result of daily grinding and chewing as well as from chemical attack. It is well established that the mechanical strength and fatigue resistance of dental enamel are derived from its hierarchical structure, which consists of periodically arranged bundles of hydroxyapatite (HAP) nanowires. However, we do not yet have a full understanding of the in vivo HAP crystallization process that leads to this structure. Mg2+ ions, which are present in many biological systems, regulate HAP crystallization by stabilizing its precursor, amorphous calcium phosphate (ACP), but their atomic-scale distribution within HAP is unknown. We use atom probe tomography to provide the first direct observations of an intergranular Mg-rich ACP phase between the HAP nanowires in mature human dental enamel. We also observe Mg-rich elongated precipitates and pockets of organic material among the HAP nanowires. These observations support the postclassical theory of amelogenesis (that is, enamel formation) and suggest that decay occurs via dissolution of the intergranular phase. This information is also useful for the development of more accurate models to describe the mechanical behavior of teeth. PMID:27617291

  8. Atomic-Scale Imaging and Spectroscopy for In Situ Liquid Scanning Transmission Electron Microscopy

    SciTech Connect

    Jungjohann, K. L.; Evans, James E.; Aguiar, Jeff; Arslan, Ilke; Browning, Nigel D.

    2012-06-04

    Observation of growth, synthesis, dynamics and electrochemical reactions in the liquid state is an important yet largely unstudied aspect of nanotechnology. The only techniques that can potentially provide the insights necessary to advance our understanding of these mechanisms is simultaneous atomic-scale imaging and quantitative chemical analysis (through spectroscopy) under environmental conditions in the transmission electron microscope (TEM). In this study we describe the experimental and technical conditions necessary to obtain electron energy loss (EEL) spectra from a nanoparticle in colloidal suspension using aberration corrected scanning transmission electron microscopy (STEM) combined with the environmental liquid stage. At a fluid path length below 400 nm, atomic resolution images can be obtained and simultaneous compositional analysis can be achieved. We show that EEL spectroscopy can be used to quantify the total fluid path length around the nanoparticle, and demonstrate characteristic core-loss signals from the suspended nanoparticles can be resolved and analyzed to provide information on the local interfacial chemistry with the surrounding environment. The combined approach using aberration corrected STEM and EEL spectra with the in situ fluid stage demonstrates a plenary platform for detailed investigations of solution based catalysis and biological research.

  9. Dissecting the Mechanism of Martensitic Transformation via Atomic-Scale Observations

    NASA Astrophysics Data System (ADS)

    Yang, Xu-Sheng; Sun, Sheng; Wu, Xiao-Lei; Ma, Evan; Zhang, Tong-Yi

    2014-08-01

    Martensitic transformation plays a pivotal role in the microstructural evolution and plasticity of many engineering materials. However, so far the underlying atomic processes that accomplish the displacive transformation have been obscured by the difficulty in directly observing key microstructural signatures on atomic scale. To resolve this long-standing problem, here we examine an AISI 304 austenitic stainless steel that has a strain/microstructure-gradient induced by surface mechanical attrition, which allowed us to capture in one sample all the key interphase regions generated during the γ(fcc) --> ɛ(hcp) --> α'(bcc) transition, a prototypical case of deformation induced martensitic transformation (DIMT). High-resolution transmission electron microscopy (HRTEM) observations confirm the crucial role of partial dislocations, and reveal tell-tale features including the lattice rotation of the α' martensite inclusion, the transition lattices at the ɛ/α' interfaces that cater the shears, and the excess reverse shear-shuffling induced γ necks in the ɛ martensite plates. These direct observations verify for the first time the 50-year-old Bogers-Burgers-Olson-Cohen (BBOC) model, and enrich our understanding of DIMT mechanisms. Our findings have implications for improved microstructural control in metals and alloys.

  10. Dissecting the mechanism of martensitic transformation via atomic-scale observations.

    PubMed

    Yang, Xu-Sheng; Sun, Sheng; Wu, Xiao-Lei; Ma, Evan; Zhang, Tong-Yi

    2014-01-01

    Martensitic transformation plays a pivotal role in the microstructural evolution and plasticity of many engineering materials. However, so far the underlying atomic processes that accomplish the displacive transformation have been obscured by the difficulty in directly observing key microstructural signatures on atomic scale. To resolve this long-standing problem, here we examine an AISI 304 austenitic stainless steel that has a strain/microstructure-gradient induced by surface mechanical attrition, which allowed us to capture in one sample all the key interphase regions generated during the γ(fcc) → ε(hcp) → α'(bcc) transition, a prototypical case of deformation induced martensitic transformation (DIMT). High-resolution transmission electron microscopy (HRTEM) observations confirm the crucial role of partial dislocations, and reveal tell-tale features including the lattice rotation of the α' martensite inclusion, the transition lattices at the ε/α' interfaces that cater the shears, and the excess reverse shear-shuffling induced γ necks in the ε martensite plates. These direct observations verify for the first time the 50-year-old Bogers-Burgers-Olson-Cohen (BBOC) model, and enrich our understanding of DIMT mechanisms. Our findings have implications for improved microstructural control in metals and alloys. PMID:25142283

  11. Dissecting the Mechanism of Martensitic Transformation via Atomic-Scale Observations

    PubMed Central

    Yang, Xu-Sheng; Sun, Sheng; Wu, Xiao-Lei; Ma, Evan; Zhang, Tong-Yi

    2014-01-01

    Martensitic transformation plays a pivotal role in the microstructural evolution and plasticity of many engineering materials. However, so far the underlying atomic processes that accomplish the displacive transformation have been obscured by the difficulty in directly observing key microstructural signatures on atomic scale. To resolve this long-standing problem, here we examine an AISI 304 austenitic stainless steel that has a strain/microstructure-gradient induced by surface mechanical attrition, which allowed us to capture in one sample all the key interphase regions generated during the γ(fcc) → ε(hcp) → α′(bcc) transition, a prototypical case of deformation induced martensitic transformation (DIMT). High-resolution transmission electron microscopy (HRTEM) observations confirm the crucial role of partial dislocations, and reveal tell-tale features including the lattice rotation of the α′ martensite inclusion, the transition lattices at the ε/α′ interfaces that cater the shears, and the excess reverse shear-shuffling induced γ necks in the ε martensite plates. These direct observations verify for the first time the 50-year-old Bogers-Burgers-Olson-Cohen (BBOC) model, and enrich our understanding of DIMT mechanisms. Our findings have implications for improved microstructural control in metals and alloys. PMID:25142283

  12. Atomic Scale Picture of the Ion Conduction Mechanism in Tetrahedral Network of Lanthanum Barium Gallate

    SciTech Connect

    Jalarvo, Niina H; Gourdon, Olivier; Bi, Zhonghe; Gout, Delphine J; Ohl, Michael E; Paranthaman, Mariappan Parans

    2013-01-01

    Combined experimental study of impedance spectroscopy, neutron powder diffraction and quasielastic neutron scattering was performed to shed light into the atomic scale ion migration processes in proton and oxide ion conductor; La0.8Ba1.2GaO3.9 . This material consist of tetrahedral GaO4 units, which are rather flexible and rocking motion of these units promotes the ionic migration process. The oxide ion (vacancy) conduction takes place on channels along c axis, involving a single elementary step, which occurs between adjacent tetrahedron (inter-tetrahedron jump). The proton conduction mechanism consists of intra-tetrahedron and inter-tetrahedron elementary processes. The intra-tetrahedron proton transport is the rate-limiting process, with activation energy of 0.44 eV. The rocking motion of the GaO4 tetrahedron aids the inter-tetrahedral proton transport, which has the activation energy of 0.068 eV.

  13. Atomic-scale bonding of bulk metallic glass to crystalline aluminum

    SciTech Connect

    Liu, K. X.; Liu, W. D.; Wang, J. T.; Yan, H. H.; Li, X. J.; Huang, Y. J.; Wei, X. S.; Shen, J.

    2008-08-25

    A Ti{sub 40}Zr{sub 25}Cu{sub 12}Ni{sub 3}Be{sub 20} bulk metallic glass (BMG) was welded to a crystalline aluminum by the parallel plate explosive welding method. Experimental evidence and numerical simulation show that atomic-scale bonding between the BMG and the crystalline aluminum can be achieved, and the weldment on the BMG side can retain its amorphous state without any indication of crystallization in the welding process. Nanoindentation tests reveal that the interface of the explosive joints exhibits a significant increase in hardness compared to the matrix on its two sides. The joining of BMG and crystalline materials opens a window to the applications of BMGs in engineering.

  14. Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics

    PubMed Central

    Selzer, Michael; Nestler, Britta

    2013-01-01

    Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. While the first describes the evolution of a system on the basis of motion equations of particles, the second grounds on the evolution of continuous local order parameter field. The aim of this study is to probe the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. For this purpose the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. The system in study is Ni modeled with the embedded atom method (EAM). The bulk and interfacial properties required in the PF method are obtained from MD simulations. Also the initial configuration obtained from MD data is used in the PF as input. Results for the evolution of the cluster volume at high and moderate undercooling are presented. PMID:24453874

  15. Homotopy-Theoretic Study &Atomic-Scale Observation of Vortex Domains in Hexagonal Manganites.

    PubMed

    Li, Jun; Chiang, Fu-Kuo; Chen, Zhen; Ma, Chao; Chu, Ming-Wen; Chen, Cheng-Hsuan; Tian, Huanfang; Yang, Huaixin; Li, Jianqi

    2016-01-01

    Essential structural properties of the non-trivial "string-wall-bounded" topological defects in hexagonal manganites are studied through homotopy group theory and spherical aberration-corrected scanning transmission electron microscopy. The appearance of a "string-wall-bounded" configuration in RMnO3 is shown to be strongly linked with the transformation of the degeneracy space. The defect core regions (~50 Å) mainly adopt the continuous U(1) symmetry of the high-temperature phase, which is essential for the formation and proliferation of vortices. Direct visualization of vortex strings at atomic scale provides insight into the mechanisms and macro-behavior of topological defects in crystalline materials. PMID:27324701

  16. Nanometer-scale flow of molten polyethylene from a heated atomic force microscope tip.

    PubMed

    Felts, Jonathan R; Somnath, Suhas; Ewoldt, Randy H; King, William P

    2012-06-01

    We investigate the nanometer-scale flow of molten polyethylene from a heated atomic force microscope (AFM) cantilever tip during thermal dip-pen nanolithography (tDPN). Polymer nanostructures were written for cantilever tip temperatures and substrate temperatures controlled over the range 100-260 °C and while the tip was either moving with speed 0.5-2.0 µm s(-1) or stationary and heated for 0.1-100 s. We find that polymer flow depends on surface capillary forces and not on shear between tip and substrate. The polymer mass flow rate is sensitive to the temperature-dependent polymer viscosity. The polymer flow is governed by thermal Marangoni forces and non-equilibrium wetting dynamics caused by a solidification front within the feature. PMID:22551550

  17. Nanometer-scale flow of molten polyethylene from a heated atomic force microscope tip

    NASA Astrophysics Data System (ADS)

    Felts, Jonathan R.; Somnath, Suhas; Ewoldt, Randy H.; King, William P.

    2012-06-01

    We investigate the nanometer-scale flow of molten polyethylene from a heated atomic force microscope (AFM) cantilever tip during thermal dip-pen nanolithography (tDPN). Polymer nanostructures were written for cantilever tip temperatures and substrate temperatures controlled over the range 100-260 °C and while the tip was either moving with speed 0.5-2.0 µm s-1 or stationary and heated for 0.1-100 s. We find that polymer flow depends on surface capillary forces and not on shear between tip and substrate. The polymer mass flow rate is sensitive to the temperature-dependent polymer viscosity. The polymer flow is governed by thermal Marangoni forces and non-equilibrium wetting dynamics caused by a solidification front within the feature.

  18. Nanometer-scale free surface flow of molten polyethylene from a heated atomic force microscope tip

    NASA Astrophysics Data System (ADS)

    Ewoldt, Randy; Felts, Jonathan; Somnath, Suhas; King, William

    2012-11-01

    We experimentally investigate nanometer-scale free surface flow of molten polyethylene from a heated atomic force microscope (AFM) cantilever, a nanofabrication process known as thermal dip-pen nanolithography (tDPN). Fluid is deposited from the AFM tip onto non-porous substrates whether the tip is moving or fixed. We find that polymer flow depends on surface capillary forces and not on shear between tip and substrate. The polymer mass flow rate is sensitive to the temperature-dependent polymer viscosity. Additionally, the flow rate increases when a temperature gradient exists between the tip and substrate. We hypothesize that the polymer flow is governed by thermal Marangoni forces and non-equilibrium wetting dynamics caused by a solidification front within the feature.

  19. Fabrication of atomic-scale gold junctions by electrochemical plating using a common medical liquid

    NASA Astrophysics Data System (ADS)

    Umeno, A.; Hirakawa, K.

    2005-04-01

    Fabrication of nanometer-separated gold junctions has been performed using "iodine tincture," a medical liquid known as a disinfectant, as an etching/deposition electrolyte. In the gold-dissolved iodine tincture, gold electrodes were grown or eroded slowly enough to form quantum point contacts in an atomic scale. The resistance evolution during the electrochemical deposition showed plateaus at integer multiples of the resistance quantum, (2e2/h)-1, at room temperature (e: the elementary charge, h: the Planck constant). Iodine tincture is a commercially available common material, which makes the fabrication process to be simple and cost effective. Moreover, in contrast to the conventional electrochemical approaches, this method is free from highly toxic cyanide compounds or extraordinarily strong acids.

  20. Homotopy-Theoretic Study & Atomic-Scale Observation of Vortex Domains in Hexagonal Manganites

    PubMed Central

    Li, Jun; Chiang, Fu-Kuo; Chen, Zhen; Ma, Chao; Chu, Ming-Wen; Chen, Cheng-Hsuan; Tian, Huanfang; Yang, Huaixin; Li, Jianqi

    2016-01-01

    Essential structural properties of the non-trivial “string-wall-bounded” topological defects in hexagonal manganites are studied through homotopy group theory and spherical aberration-corrected scanning transmission electron microscopy. The appearance of a “string-wall-bounded” configuration in RMnO3 is shown to be strongly linked with the transformation of the degeneracy space. The defect core regions (~50 Å) mainly adopt the continuous U(1) symmetry of the high-temperature phase, which is essential for the formation and proliferation of vortices. Direct visualization of vortex strings at atomic scale provides insight into the mechanisms and macro-behavior of topological defects in crystalline materials. PMID:27324701

  1. Effects of Stone-Wales and vacancy defects in atomic-scale friction on defective graphite

    SciTech Connect

    Sun, Xiao-Yu; Wu, RunNi; Xia, Re; Chu, Xi-Hua; Xu, Yuan-Jie

    2014-05-05

    Graphite is an excellent solid lubricant for surface coating, but its performance is significantly weakened by the vacancy or Stone-Wales (SW) defect. This study uses molecular dynamics simulations to explore the frictional behavior of a diamond tip sliding over a graphite which contains a single defect or stacked defects. Our results suggest that the friction on defective graphite shows a strong dependence on defect location and type. The 5-7-7-5 structure of SW defect results in an effectively negative slope of friction. For defective graphite containing a defect in the surface, adding a single vacancy in the interior layer will decrease the friction coefficients, while setting a SW defect in the interior layer may increase the friction coefficients. Our obtained results may provide useful information for understanding the atomic-scale friction properties of defective graphite.

  2. Atomic-Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy.

    PubMed

    Zheng, Hao; Xu, Su-Yang; Bian, Guang; Guo, Cheng; Chang, Guoqing; Sanchez, Daniel S; Belopolski, Ilya; Lee, Chi-Cheng; Huang, Shin-Ming; Zhang, Xiao; Sankar, Raman; Alidoust, Nasser; Chang, Tay-Rong; Wu, Fan; Neupert, Titus; Chou, Fangcheng; Jeng, Horng-Tay; Yao, Nan; Bansil, Arun; Jia, Shuang; Lin, Hsin; Hasan, M Zahid

    2016-01-26

    Weyl semimetals may open a new era in condensed matter physics, materials science, and nanotechnology after graphene and topological insulators. We report the first atomic scale view of the surface states of a Weyl semimetal (NbP) using scanning tunneling microscopy/spectroscopy. We observe coherent quantum interference patterns that arise from the scattering of quasiparticles near point defects on the surface. The measurements reveal the surface electronic structure both below and above the chemical potential in both real and reciprocal spaces. Moreover, the interference maps uncover the scattering processes of NbP's exotic surface states. Through comparison between experimental data and theoretical calculations, we further discover that the orbital and/or spin texture of the surface bands may suppress certain scattering channels on NbP. These results provide a comprehensive understanding of electronic properties on Weyl semimetal surfaces. PMID:26743693

  3. Sacrificial Microchannel Sealing by Glass-Frit Reflow for Chip Scale Atomic Magnetometer

    NASA Astrophysics Data System (ADS)

    Tsujimoto, Kazuya; Hirai, Yoshikazu; Sugano, Koji; Tsuchiya, Toshiyuki; Tabata, Osamu

    A novel sealing technique using sacrificial microchannels was proposed for atmosphere control in a micromachined alkali gas-filled cell for a chip scale atomic magnetometer. The microchannels act as feedthrough connecting the cell to outside atmosphere during evacuation and gas-filling steps, and eventually they are sealed by glass-frit reflow. Si microchannel dedicated as a sacrificial microchannel was proposed and its feasibility was successfully demonstrated by experiments. The simulation results clarified the glass-frit reflow characteristics and its dependence on cross-sectional shape of the microchannel. Hermeticity of the proposed sealing technique of less than 10-12Pa·m3/s leak rate was verified by a high resolution helium leak test.

  4. Atomic Scale Imaging of the Electronic Structure and Chemistry of Graphene and Its Precursors on Metal Surfaces

    SciTech Connect

    Flynn, George W

    2015-02-16

    Executive Summary of Final Report for Award DE-FG02-88ER13937 Project Title: Atomic Scale Imaging of the Electronic Structure and Chemistry of Graphene and its Precursors on Metal Surfaces Applicant/Institution: Columbia University Principal Investigator: George W. Flynn Objectives: The objectives of this project were to reveal the mechanisms and reaction processes that solid carbon materials undergo when combining with gases such as oxygen, water vapor and hydrocarbons. This research was focused on fundamental chemical events taking place on single carbon sheets of graphene, a two-dimensional, polycyclic carbon material that possesses remarkable chemical and electronic properties. Ultimately, this work is related to the role of these materials in mediating the formation of polycyclic aromatic hydrocarbons (PAH’s), their reactions at interfaces, and the growth of soot particles. Our intent has been to contribute to a fundamental understanding of carbon chemistry and the mechanisms that control the formation of PAH’s, which eventually lead to the growth of undesirable particulates. We expect increased understanding of these basic chemical mechanisms to spur development of techniques for more efficient combustion of fossil fuels and to lead to a concomitant reduction in the production of undesirable solid carbon material. Project Description: Our work treated specifically the surface chemistry aspects of carbon reactions by using proximal probe (atomic scale imaging) techniques to study model systems of graphene that have many features in common with soot forming reactions of importance in combustion flames. Scanning tunneling microscopy (STM) is the main probe technique that we used to study the interfacial structure and chemistry of graphene, mainly because of its ability to elucidate surface structure and dynamics with molecular or even atomic resolution. Scanning tunneling spectroscopy (STS), which measures the local density of quantum states over a single

  5. Atomic Scale Structure-Chemistry Relationships at Oxide Catalyst Surfaces and Interfaces

    NASA Astrophysics Data System (ADS)

    McBriarty, Martin E.

    Oxide catalysts are integral to chemical production, fuel refining, and the removal of environmental pollutants. However, the atomic-scale phenomena which lead to the useful reactive properties of catalyst materials are not sufficiently understood. In this work, the tools of surface and interface science and electronic structure theory are applied to investigate the structure and chemical properties of catalytically active particles and ultrathin films supported on oxide single crystals. These studies focus on structure-property relationships in vanadium oxide, tungsten oxide, and mixed V-W oxides on the surfaces of alpha-Al2O3 and alpha-Fe2O 3 (0001)-oriented single crystal substrates, two materials with nearly identical crystal structures but drastically different chemical properties. In situ synchrotron X-ray standing wave (XSW) measurements are sensitive to changes in the atomic-scale geometry of single crystal model catalyst surfaces through chemical reaction cycles, while X-ray photoelectron spectroscopy (XPS) reveals corresponding chemical changes. Experimental results agree with theoretical calculations of surface structures, allowing for detailed electronic structure investigations and predictions of surface chemical phenomena. The surface configurations and oxidation states of V and W are found to depend on the coverage of each, and reversible structural shifts accompany chemical state changes through reduction-oxidation cycles. Substrate-dependent effects suggest how the choice of oxide support material may affect catalytic behavior. Additionally, the structure and chemistry of W deposited on alpha-Fe 2O3 nanopowders is studied using X-ray absorption fine structure (XAFS) measurements in an attempt to bridge single crystal surface studies with real catalysts. These investigations of catalytically active material surfaces can inform the rational design of new catalysts for more efficient and sustainable chemistry.

  6. Characterization of Residential Scale Biofuel Boilers and Fuels

    NASA Astrophysics Data System (ADS)

    Chandrasekaran, Sriraam R.

    The objectives of this study were to: 1) characterize commercially available wood pellets and wood chips for basic properties such as calorific, ash, moisture contents; 2) analyze elements and ions and other possible contamination during the pellet manufacturing processes; 3) characterize the chemical and thermo-chemical property of grass pellets for their combustion potential; 4) characterize the emissions from 6 different residential scale boiler/furnace appliances burning grass and wood pellets; 5) characterize the emitted particulate matter for toxic and marker species with respect to combustion appliance and combustion conditions; and 6) determine the effects of the biomass fuel properties of 5 different grass pellets on particulate and gaseous emissions from a single type of boiler. The results from characterization of wood pellets and chips indicated that the wood pellet samples generally meet the quality standards. However, there are some samples that would fail the ash content requirements. Only the German standards have extensive trace element limits. Most of the samples would meet these standards, but some samples failed to meet these standards based on their lead, arsenic, cadmium, and copper concentrations. It is likely that inclusion of extraneous materials such as painted or pressure treated lumber led to the observed high concentrations. Given increasing use of pellets and chips as a renewable fuel, standards for the elemental composition of commercial wood pellets and chips are needed in United States to avoid the inclusion of extraneous materials. Such standards would reduce the environmental impact of toxic species that would be released when the wood is burned. Grass pellets were characterized for chemical and thermochemical properties. Switch grass pellets were studied for it thermal degradation process under inert and oxidizing atmosphere using TGA. The thermal degradation of grass pellet measured the activation energy and pre

  7. Hydrogen atom temperature measured with wavelength-modulated laser absorption spectroscopy in large scale filament arc negative hydrogen ion source

    SciTech Connect

    Nakano, H. Goto, M.; Tsumori, K.; Kisaki, M.; Ikeda, K.; Nagaoka, K.; Osakabe, M.; Takeiri, Y.; Kaneko, O.; Nishiyama, S.; Sasaki, K.

    2015-04-08

    The velocity distribution function of hydrogen atoms is one of the useful parameters to understand particle dynamics from negative hydrogen production to extraction in a negative hydrogen ion source. Hydrogen atom temperature is one of the indicators of the velocity distribution function. To find a feasibility of hydrogen atom temperature measurement in large scale filament arc negative hydrogen ion source for fusion, a model calculation of wavelength-modulated laser absorption spectroscopy of the hydrogen Balmer alpha line was performed. By utilizing a wide range tunable diode laser, we successfully obtained the hydrogen atom temperature of ∼3000 K in the vicinity of the plasma grid electrode. The hydrogen atom temperature increases as well as the arc power, and becomes constant after decreasing with the filling of hydrogen gas pressure.

  8. Large-scale characterization of the murine cardiac proteome.

    PubMed

    Cosme, Jake; Emili, Andrew; Gramolini, Anthony O

    2013-01-01

    Cardiomyopathies are diseases of the heart that result in impaired cardiac muscle function. This dysfunction can progress to an inability to supply blood to the body. Cardiovascular diseases play a large role in overall global morbidity. Investigating the protein changes in the heart during disease can uncover pathophysiological mechanisms and potential therapeutic targets. Establishing a global protein expression "footprint" can facilitate more targeted studies of diseases of the heart.In the technical review presented here, we present methods to elucidate the heart's proteome through subfractionation of the cellular compartments to reduce sample complexity and improve detection of lower abundant proteins during multidimensional protein identification technology analysis. Analysis of the cytosolic, microsomal, and mitochondrial subproteomes separately in order to characterize the murine cardiac proteome is advantageous by simplifying complex cardiac protein mixtures. In combination with bioinformatic analysis and genome correlation, large-scale protein changes can be identified at the cellular compartment level in this animal model. PMID:23606244

  9. Characterization of Launched Atoms Leading to Observations of Cold Rydberg Atoms in the Field of a Charged Wire

    NASA Astrophysics Data System (ADS)

    Goodsell, Anne; Erwin, Emma

    2016-05-01

    We are preparing to accelerate and decelerate cold Rydberg atoms in the field of a charged wire. We cool and launch rubidium atoms and observe the distribution of atoms up to 16 mm above the trap location. We report a transverse speed less than 1/10 of the longitudinal launch speed. For Rydberg-atom observations, the cold cloud will be illuminated in mid-flight to promote atoms into the desired Rydberg state (e.g. n = 33-40). With a three-photon sequence we will access nf states and the nearby manifolds with linear Stark shifts. We observed the first two steps of this process using counter-propagating beams of 780 nm and 776 nm in a Rb cell. For cold Rydberg atoms, we will compare states that are strongly accelerated to states that are strongly decelerated by the field around the charged-wire target. We calculate that the displacement during the Rydberg lifetime (e.g. n = 35, τ = 30 μs) will be 200-300 μm farther for extreme attracted states. Detection will occur by spatially-dependent field ionization. Observations of atoms with zero angular momentum around the wire can be extended to atoms with nonzero angular momentum and also to study dynamics of Rydberg atoms with a quadratic Stark shift, building on previous work with ground-state atoms.

  10. Atomic scale dynamics of a solid state chemical reaction directly determined by annular dark-field electron microscopy

    PubMed Central

    Pennycook, Timothy J.; Jones, Lewys; Pettersson, Henrik; Coelho, João; Canavan, Megan; Mendoza-Sanchez, Beatriz; Nicolosi, Valeria; Nellist, Peter D.

    2014-01-01

    Dynamic processes, such as solid-state chemical reactions and phase changes, are ubiquitous in materials science, and developing a capability to observe the mechanisms of such processes on the atomic scale can offer new insights across a wide range of materials systems. Aberration correction in scanning transmission electron microscopy (STEM) has enabled atomic resolution imaging at significantly reduced beam energies and electron doses. It has also made possible the quantitative determination of the composition and occupancy of atomic columns using the atomic number (Z)-contrast annular dark-field (ADF) imaging available in STEM. Here we combine these benefits to record the motions and quantitative changes in the occupancy of individual atomic columns during a solid-state chemical reaction in manganese oxides. These oxides are of great interest for energy-storage applications such as for electrode materials in pseudocapacitors. We employ rapid scanning in STEM to both drive and directly observe the atomic scale dynamics behind the transformation of Mn3O4 into MnO. The results demonstrate we now have the experimental capability to understand the complex atomic mechanisms involved in phase changes and solid state chemical reactions. PMID:25532123

  11. Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.

    PubMed

    Arita, Michiaki; Bowler, David R; Miyazaki, Tsuyoshi

    2014-12-01

    The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of the simulations is very limited. In this paper, we show that efficient and robust O(N) FPMD simulations are now possible by the combination of the extended Lagrangian Born-Oppenheimer molecular dynamics method, which was recently proposed by Niklasson ( Phys. Rev. Lett. 2008 , 100 , 123004 ), and the density matrix method as an O(N) technique. Using our linear-scaling DFT code Conquest, we investigate the reliable calculation conditions for accurate O(N) FPMD and demonstrate that we are now able to do practical, reliable self-consistent FPMD simulations of a very large system containing 32768 atoms. PMID:26583225

  12. Epitaxial B-Graphene: Large-Scale Growth and Atomic Structure.

    PubMed

    Usachov, Dmitry Yu; Fedorov, Alexander V; Petukhov, Anatoly E; Vilkov, Oleg Yu; Rybkin, Artem G; Otrokov, Mikhail M; Arnau, Andrés; Chulkov, Evgueni V; Yashina, Lada V; Farjam, Mani; Adamchuk, Vera K; Senkovskiy, Boris V; Laubschat, Clemens; Vyalikh, Denis V

    2015-07-28

    Embedding foreign atoms or molecules in graphene has become the key approach in its functionalization and is intensively used for tuning its structural and electronic properties. Here, we present an efficient method based on chemical vapor deposition for large scale growth of boron-doped graphene (B-graphene) on Ni(111) and Co(0001) substrates using carborane molecules as the precursor. It is shown that up to 19 at. % of boron can be embedded in the graphene matrix and that a planar C-B sp(2) network is formed. It is resistant to air exposure and widely retains the electronic structure of graphene on metals. The large-scale and local structure of this material has been explored depending on boron content and substrate. By resolving individual impurities with scanning tunneling microscopy we have demonstrated the possibility for preferential substitution of carbon with boron in one of the graphene sublattices (unbalanced sublattice doping) at low doping level on the Ni(111) substrate. At high boron content the honeycomb lattice of B-graphene is strongly distorted, and therefore, it demonstrates no unballanced sublattice doping. PMID:26121999

  13. Applications of finite-size scaling for atomic and non-equilibrium systems

    NASA Astrophysics Data System (ADS)

    Antillon, Edwin A.

    We apply the theory of Finite-size scaling (FSS) to an atomic and a non-equilibrium system in order to extract critical parameters. In atomic systems, we look at the energy dependence on the binding charge near threshold between bound and free states, where we seek the critical nuclear charge for stability. We use different ab initio methods, such as Hartree-Fock, Density Functional Theory, and exact formulations implemented numerically with the finite-element method (FEM). Using Finite-size scaling formalism, where in this case the size of the system is related to the number of elements used in the basis expansion of the wavefunction, we predict critical parameters in the large basis limit. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that this combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems. In the second part we look at non-equilibrium one-dimensional model known as the raise and peel model describing a growing surface which grows locally and has non-local desorption. For a specific values of adsorption ( ua) and desorption (ud) the model shows interesting features. At ua = ud, the model is described by a conformal field theory (with conformal charge c = 0) and its stationary probability can be mapped to the ground state of a quantum chain and can also be related a two dimensional statistical model. For ua ≥ ud, the model shows a scale invariant phase in the avalanche distribution. In this work we study the surface dynamics by looking at avalanche distributions using FSS formalism and explore the effect of changing the boundary conditions of the model. The model shows the same universality for the cases with and with our the wall for an odd number of tiles removed, but we find a new exponent in the presence of a wall for an even number of avalanches released. We provide new conjecture for the probability distribution of

  14. Soil hydrophobicity - relating effects at atomic, molecular, core and national scales

    NASA Astrophysics Data System (ADS)

    Matthews, Peter; Doerr, Stefan; Van Keulen, Geertje; Dudley, Ed; Francis, Lewis; Whalley, Richard; Gazze, Andrea; Hallin, Ingrid; Quinn, Gerry; Sinclair, Kat; Ashton, Rhys

    2016-04-01

    The detrimental impacts of soil hydrophobicity include increased runoff, erosion and flooding, reduced biomass production, inefficient use of irrigation water and preferential leaching of pollutants. Its impacts may exacerbate flood risk associated with more extreme drought and precipitation events predicted with UK climate change scenarios. The UK's Natural Environment Research Council (NERC) has therefore funded a major research programme to investigate soil hydrophobicity over length scales ranging from atomic through molecular, core and landscape scale. This presentation gives an overview of the findings to date. The programme is predicated on the hypothesis that changes in soil protein abundance and localization, induced by variations in soil moisture and temperature, are crucial driving forces for transitions between hydrophobic and hydrophilic conditions at soil particle surfaces. Three soils were chosen based on the severity of hydrophobicity that can be achieved in the field: severe to extreme (Cefn Bryn, Gower, Wales), intermediate to severe (National Botanical Garden, Wales), and subcritical (Park Grass, Rothamsted Research near London). The latter is already highly characterised so was also used as a control. Hydrophobic/ hydrophilic transitions were measured from water droplet penetration times. Scientific advances in the following five areas will be described: (i) the identification of these soil proteins by proteomic methods, using a novel separation method which reduces interference by humic acids, and allows identification by ESI and MALDI TOF mass spectrometry and database searches, (ii) the examination of such proteins, which form ordered hydrophobic ridges, and measurement of their elasticity, stickiness and hydrophobicity at nano- to microscale using atomic force microscopy adapted for the rough surfaces of soil particles, (iii) the novel use of a picoliter goniometer to show hydrophobic effects at a 1 micron diameter droplet level, which

  15. Characterization results of the JUNGFRAU full scale readout ASIC

    NASA Astrophysics Data System (ADS)

    Mozzanica, A.; Bergamaschi, A.; Brueckner, M.; Cartier, S.; Dinapoli, R.; Greiffenberg, D.; Jungmann-Smith, J.; Maliakal, D.; Mezza, D.; Ramilli, M.; Ruder, C.; Schaedler, L.; Schmitt, B.; Shi, X.; Tinti, G.

    2016-02-01

    The two-dimensional pixel detector JUNGFRAU is designed for high performance photon science applications at free electron lasers and synchrotron light sources. It is developed for the SwissFEL currently under construction at the Paul Scherrer Institut, Switzerland. The detector is a hybrid pixel detector with a charge integration readout ASIC characterized by single photon sensitivity and a low noise performance over a dynamic range of 104 12 keV photons. Geometrically, a JUNGFRAU readout chip consists of 256×256 pixels of 75×75 μm2. The chips are bump bonded to 320 μm thick silicon sensors. Arrays of 2×4 chips are tiled to form modules of 4×8 cm2 area. Several multi-module systems with up to 16 Mpixels per system will be delivered to the two end stations at SwissFEL. The JUNGFRAU full scale readout ASIC and module design are presented along with characterization results of the first systems. Experiments from fluorescence X-ray, visible light illumination, and synchrotron irradiation are shown. The results include an electronic noise of ~50 electrons r.m.s., which enables single photon detection energies below 2 keV and a noise well below the Poisson statistical limit over the entire dynamic range. First imaging experiments are also shown.

  16. Light-induced atom desorption from glass surfaces characterized by X-ray photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Kumagai, Ryo; Hatakeyama, Atsushi

    2016-07-01

    We analyzed the surfaces of vitreous silica (quartz) and borosilicate glass (Pyrex) substrates exposed to rubidium (Rb) vapor by X-ray photoelectron spectroscopy (XPS) to understand the surface conditions of alkali metal vapor cells. XPS spectra indicated that Rb atoms adopted different bonding states in quartz and Pyrex. Furthermore, Rb atoms in quartz remained in the near-surface region, while they diffused into the bulk in Pyrex. For these characterized surfaces, we measured light-induced atom desorption (LIAD) of Rb atoms. Clear differences in time evolution, photon energy dependence, and substrate temperature dependence were found; the decay of LIAD by continuous ultraviolet irradiation for quartz was faster than that for Pyrex, a monotonic increase in LIAD with increasing photon energy from 1.8 to 4.3 eV was more prominent for quartz, and LIAD from quartz was more efficient at higher temperatures in the range from 300 to 580 K, while that from Pyrex was almost independent of temperature.

  17. Atomic connectomics signatures for characterization and differentiation of mild cognitive impairment.

    PubMed

    Ou, Jinli; Xie, Li; Li, Xiang; Zhu, Dajiang; Terry, Douglas P; Puente, A Nicholas; Jiang, Rongxin; Chen, Yaowu; Wang, Lihong; Shen, Dinggang; Zhang, Jing; Miller, L Stephen; Liu, Tianming

    2015-12-01

    In recent years, functional connectomics signatures have been shown to be a very valuable tool in characterizing and differentiating brain disorders from normal controls. However, if the functional connectivity alterations in a brain disease are localized within sub-networks of a connectome, then accurate identification of such disease-specific sub-networks is critical and this capability entails both fine-granularity definition of connectome nodes and effective clustering of connectome nodes into disease-specific and non-disease-specific sub-networks. In this work, we adopted the recently developed DICCCOL (dense individualized and common connectivity-based cortical landmarks) system as a fine-granularity high-resolution connectome construction method to deal with the first issue, and employed an effective variant of non-negative matrix factorization (NMF) method to pinpoint disease-specific sub-networks, which we called atomic connectomics signatures in this work. We have implemented and applied this novel framework to two mild cognitive impairment (MCI) datasets from two different research centers, and our experimental results demonstrated that the derived atomic connectomics signatures can effectively characterize and differentiate MCI patients from their normal controls. In general, our work contributed a novel computational framework for deriving descriptive and distinctive atomic connectomics signatures in brain disorders. PMID:25355371

  18. Electrical characterization of grain boundaries of CZTS thin films using conductive atomic force microscopy techniques

    SciTech Connect

    Muhunthan, N.; Singh, Om Pal; Toutam, Vijaykumar; Singh, V.N.

    2015-10-15

    Graphical abstract: Experimental setup for conducting AFM (C-AFM). - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film was grown by reactive co-sputtering. • The electronic properties were probed using conducting atomic force microscope, scanning Kelvin probe microscopy and scanning capacitance microscopy. • C-AFM current flow mainly through grain boundaries rather than grain interiors. • SKPM indicated higher potential along the GBs compared to grain interiors. • The SCM explains that charge separation takes place at the interface of grain and grain boundary. - Abstract: Electrical characterization of grain boundaries (GB) of Cu-deficient CZTS (Copper Zinc Tin Sulfide) thin films was done using atomic force microscopic (AFM) techniques like Conductive atomic force microscopy (CAFM), Kelvin probe force microscopy (KPFM) and scanning capacitance microscopy (SCM). Absorbance spectroscopy was done for optical band gap calculations and Raman, XRD and EDS for structural and compositional characterization. Hall measurements were done for estimation of carrier mobility. CAFM and KPFM measurements showed that the currents flow mainly through grain boundaries (GB) rather than grain interiors. SCM results showed that charge separation mainly occurs at the interface of grain and grain boundaries and not all along the grain boundaries.

  19. Characterizing the Scaling Behavior of Rainfall Using Imperfect Data

    NASA Astrophysics Data System (ADS)

    Prat, O. P.; Barros, A. P.; Sun, X.

    2009-12-01

    Scaling analysis provides a generalized framework to describe the spatial and temporal variability of geophysical states with universal metrics. A key implication of scale invariance for applications in Hydrometeorology is that it is possible to infer the statistical properties of individual processes from observations over a limited range of scales. Besides the limited range of observational scales, one common difficulty in Hydrometeorology, especially in the case of remote sensing observations, is that very few data sets correspond to direct measurements of the processes of interest. Rather, such data sets correspond to estimates (retrievals) derived from related observable states, which implies the need for estimation (retrieval) models to describe the underlying physical and, or statistical relationships. Besides the errors and uncertainties intrinsic to measurement generally, there is therefore in the case of remote sensing an additional pathway to introduce errors, uncertainty and ambiguity. In this presentation we describe recent work focusing on downscaling of rainfall products and characterization of rainfall extremes. First, fractal downscaling was used to address the disparity between the spatial and temporal resolution of existing, and anticipated, satellite-based quantitative precipitation estimates and the need for high spatial resolution in hydrometeorological and hydrological applications using TRMM 3B42 V6 precipitation product (~ 25 km grid spacing) and NCEP Stage IV products (~ 4 km grid spacing). The results show that fractal interpolation performs well with regard to operational QPE skill scores, and does meet the additional requirement of generating structurally consistent fields. However, severe limitations were detected and identified that are specifically associated with the measurement system and retrieval algorithms. Second, a multifractal framework was applied to three distinct types of rainfall data to assess the statistical differences

  20. Study of thermal and acoustic noise interferences in low stiffness atomic force microscope cantilevers and characterization of their dynamic properties

    SciTech Connect

    Boudaoud, Mokrane; Haddab, Yassine; Le Gorrec, Yann; Lutz, Philippe

    2012-01-15

    The atomic force microscope (AFM) is a powerful tool for the measurement of forces at the micro/nano scale when calibrated cantilevers are used. Besides many existing calibration techniques, the thermal calibration is one of the simplest and fastest methods for the dynamic characterization of an AFM cantilever. This method is efficient provided that the Brownian motion (thermal noise) is the most important source of excitation during the calibration process. Otherwise, the value of spring constant is underestimated. This paper investigates noise interference ranges in low stiffness AFM cantilevers taking into account thermal fluctuations and acoustic pressures as two main sources of noise. As a result, a preliminary knowledge about the conditions in which thermal fluctuations and acoustic pressures have closely the same effect on the AFM cantilever (noise interference) is provided with both theoretical and experimental arguments. Consequently, beyond the noise interference range, commercial low stiffness AFM cantilevers are calibrated in two ways: using the thermal noise (in a wide temperature range) and acoustic pressures generated by a loudspeaker. We then demonstrate that acoustic noises can also be used for an efficient characterization and calibration of low stiffness AFM cantilevers. The accuracy of the acoustic characterization is evaluated by comparison with results from the thermal calibration.

  1. In situ characterization of an optically thick atom-filled cavity

    NASA Astrophysics Data System (ADS)

    Munns, J. H. D.; Qiu, C.; Ledingham, P. M.; Walmsley, I. A.; Nunn, J.; Saunders, D. J.

    2016-01-01

    A means for precise experimental characterization of the dielectric susceptibility of an atomic gas inside an optical cavity is important for the design and operation of quantum light-matter interfaces, particularly in the context of quantum information processing. Here we present a numerically optimized theoretical model to predict the spectral response of an atom-filled cavity, accounting for both homogeneous and inhomogeneous broadening at high optical densities. We investigate the regime where the two broadening mechanisms are of similar magnitude, which makes the use of common approximations invalid. Our model agrees with an experimental implementation with warm caesium vapor in a ring cavity. From the cavity response, we are able to extract important experimental parameters, for instance the ground-state populations, total number density, and the magnitudes of both homogeneous and inhomogeneous broadening.

  2. Construction and Characterization of External Cavity Diode Lasers for Atomic Physics

    PubMed Central

    Hardman, Kyle S.; Bennetts, Shayne; Debs, John E.; Kuhn, Carlos C. N.; McDonald, Gordon D.; Robins, Nick

    2014-01-01

    Since their development in the late 1980s, cheap, reliable external cavity diode lasers (ECDLs) have replaced complex and expensive traditional dye and Titanium Sapphire lasers as the workhorse laser of atomic physics labs1,2. Their versatility and prolific use throughout atomic physics in applications such as absorption spectroscopy and laser cooling1,2 makes it imperative for incoming students to gain a firm practical understanding of these lasers. This publication builds upon the seminal work by Wieman3, updating components, and providing a video tutorial. The setup, frequency locking and performance characterization of an ECDL will be described. Discussion of component selection and proper mounting of both diodes and gratings, the factors affecting mode selection within the cavity, proper alignment for optimal external feedback, optics setup for coarse and fine frequency sensitive measurements, a brief overview of laser locking techniques, and laser linewidth measurements are included. PMID:24796259

  3. Construction and characterization of external cavity diode lasers for atomic physics.

    PubMed

    Hardman, Kyle S; Bennetts, Shayne; Debs, John E; Kuhn, Carlos C N; McDonald, Gordon D; Robins, Nick

    2014-01-01

    Since their development in the late 1980s, cheap, reliable external cavity diode lasers (ECDLs) have replaced complex and expensive traditional dye and Titanium Sapphire lasers as the workhorse laser of atomic physics labs. Their versatility and prolific use throughout atomic physics in applications such as absorption spectroscopy and laser cooling makes it imperative for incoming students to gain a firm practical understanding of these lasers. This publication builds upon the seminal work by Wieman, updating components, and providing a video tutorial. The setup, frequency locking and performance characterization of an ECDL will be described. Discussion of component selection and proper mounting of both diodes and gratings, the factors affecting mode selection within the cavity, proper alignment for optimal external feedback, optics setup for coarse and fine frequency sensitive measurements, a brief overview of laser locking techniques, and laser linewidth measurements are included. PMID:24796259

  4. Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films.

    PubMed

    Pronschinske, Alex; Pedevilla, Philipp; Coughlin, Benjamin; Murphy, Colin J; Lucci, Felicia R; Payne, Matthew A; Gellman, Andrew J; Michaelides, Angelos; Sykes, E Charles H

    2016-02-23

    Two-dimensional radioactive (125)I monolayers are a recent development that combines the fields of radiochemistry and nanoscience. These Au-supported monolayers show great promise for understanding the local interaction of radiation with 2D molecular layers, offer different directions for surface patterning, and enhance the emission of chemically and biologically relevant low-energy electrons. However, the elemental composition of these monolayers is in constant flux due to the nuclear transmutation of (125)I to (125)Te, and their precise composition and stability under ambient conditions has yet to be elucidated. Unlike I, which is stable and unreactive when bound to Au, the newly formed Te atoms would be expected to be more reactive. We have used electron emission and X-ray photoelectron spectroscopy (XPS) to quantify the emitted electron energies and to track the film composition in vacuum and the effect of exposure to ambient conditions. Our results reveal that the Auger electrons emitted during the ultrafast radioactive decay process have a kinetic energy corresponding to neutral Te. By combining XPS and scanning tunneling microscopy experiments with density functional theory, we are able to identify the reaction of newly formed Te to TeO2 and its subsequent dimerization. The fact that the Te2O4 units stay intact during major lateral rearrangement of the monolayer illustrates their stability. These results provide an atomic-scale picture of the composition and mobility of surface species in a radioactive monolayer as well as an understanding of the stability of the films under ambient conditions, which is a critical aspect in their future applications. PMID:26735687

  5. Probing Local Ionic Dynamics in Functional Oxides: From Nanometer to Atomic Scale

    NASA Astrophysics Data System (ADS)

    Kalinin, Sergei

    2014-03-01

    Vacancy-mediated electrochemical reactions in oxides underpin multiple applications ranging from electroresistive memories, to chemical sensors to energy conversion systems such as fuel cells. Understanding the functionality in these systems requires probing reversible (oxygen reduction/evolution reaction) and irreversible (cathode degradation and activation, formation of conductive filaments) electrochemical processes. In this talk, I summarize recent advances in probing and controlling these transformations locally on nanometer level using scanning probe microscopy. The localized tip concentrates the electric field in the nanometer scale volume of material, inducing local transition. Measured simultaneously electromechanical response (piezoresponse) or current (conductive AFM) provides the information on the bias-induced changes in material. Here, I illustrate how these methods can be extended to study local electrochemical transformations, including vacancy dynamics in oxides such as titanates, LaxSr1-xCoO3, BiFeO3, and YxZr1-xO2. The formation of electromechanical hysteresis loops and their bias-, temperature- and environment dependences provide insight into local electrochemical mechanisms. In materials such as lanthanum-strontium cobaltite, mapping both reversible vacancy motion and vacancy ordering and static deformation is possible, and can be corroborated by post mortem STEM/EELS studies. In ceria, a broad gamut of electrochemical behaviors is observed as a function of temperature and humidity. The possible strategies for elucidation ionic motion at the electroactive interfaces in oxides using high-resolution electron microscopy and combined ex-situ and in-situ STEM-SPM studies are discussed. In the second part of the talk, probing electrochemical phenomena on in-situ grown surfaces with atomic resolution is illustrated. I present an approach based on the multivariate statistical analysis of the coordination spheres of individual atoms to reveal

  6. Influence of the Electronic Structure and Optical Properties of CeO2 and UO2 for Characterization with UV-Laser Assisted Atom Probe Tomography

    SciTech Connect

    Billy Valderrama; H.B. Henderson; C. Yablinsky; J. Gan; T.R. Allen; M.V. Manuel

    2015-09-01

    Oxide materials are used in numerous applications such as thermal barrier coatings, nuclear fuels, and electrical conductors and sensors, all applications where nanometer-scale stoichiometric changes can affect functional properties. Atom probe tomography can be used to characterize the precise chemical distribution of individual species and spatially quantify the oxygen to metal ratio at the nanometer scale. However, atom probe analysis of oxides can be accompanied by measurement artifacts caused by laser-material interactions. In this investigation, two technologically relevant oxide materials with the same crystal structure and an anion to cation ratio of 2.00, pure cerium oxide (CeO2) and uranium oxide (UO2) are studied. It was determined that electronic structure, optical properties, heat transfer properties, and oxide stability strongly affect their evaporation behavior, thus altering their measured stoichiometry, with thermal conductance and thermodynamic stability being strong factors.

  7. Fabrication and Characterization of Oriented Carbon Atom Wires Assembled on Gold

    SciTech Connect

    Xue,K.H.; Wu,L.; Chen, S.-P.; Wanga, L.X.; Wei, R.-B.; Xu, S.-M.; Cui, L.; Mao, B.-W.; Tian, Z.-Q.; Zen, C.-H.; Sun, S.-G.; Zhu, Y.-M.

    2009-02-17

    Carbon atom wires (CAWs) are of the sp-hybridized allotrope of carbon. To augment the extraordinary features based on sp-hybridization, we developed an approach to make CAWs be self-assembled and orderly organized on Au substrate. The self-assembling process was investigated in situ by using scanning tunneling microscopy (STM) and electrochemical quartz crystal microbalance (EQCM). The properties of the assembled film were characterized by voltammetry, Raman spectroscopy, electron energy loss spectroscopy (EELS), and the contact angle measurements. Experimental results indicated that the assembled CAW film was of the good structural integrity and well organized, with the sp-hybridized features enhanced.

  8. Characterization of material surfaces exposed to atomic oxygen on space shuttle missions

    NASA Technical Reports Server (NTRS)

    Fromhold, A. T.

    1985-01-01

    Material samples prepared for exposure to ambient atomic oxygen encountered during space shuttle flights in low Earth orbit were characterized by the experimental techniques of ELLIPSOMETRY, ESCA, PIXE, and RBS. The first group of samples, which were exposed during the STS-8 mission, exhibited some very interesting results. The second group of samples, which are to be exposed during the upcoming STS-17 mission, have been especially prepared to yield quantitative information on the optical changes, oxygen solution, and surface layer formation on metal films of silver, gold, nickel, chromium, aluminum, platinum, and palladium evaporated onto optically polished silicon wafers.

  9. Quantitative Nanostructure Characterization Using Atomic Pair Distribution Functions Obtained From Laboratory Electron Microscopes

    SciTech Connect

    Abeykoon M.; Billinge S.; Malliakas, C.D.; Juhas, P.; Bozin, E.S.; Kanatzidis, M.G.

    2012-05-01

    Quantitatively reliable atomic pair distribution functions (PDFs) have been obtained from nanomaterials in a straightforward way from a standard laboratory transmission electron microscope (TEM). The approach looks very promising for making electron derived PDFs (ePDFs) a routine step in the characterization of nanomaterials because of the ubiquity of such TEMs in chemistry and materials laboratories. No special attachments such as energy filters were required on the microscope. The methodology for obtaining the ePDFs is described as well as some opportunities and limitations of the method.

  10. Characterization of CZTSSe photovoltaic device with an atomic layer-deposited passivation layer

    SciTech Connect

    Wu, Wei Cao, Yanyan; Caspar, Jonathan V.; Guo, Qijie; Johnson, Lynda K.; Mclean, Robert S.; Malajovich, Irina; Choudhury, Kaushik Roy

    2014-07-28

    We describe a CZTSSe (Cu{sub 2}ZnSn(S{sub 1−x},Se{sub x}){sub 4}) photovoltaic (PV) device with an ALD (atomic layer deposition) coated buffer dielectric layer for CZTSSe surface passivation. An ALD buffer layer, such as TiO{sub 2}, can be applied in order to reduce the interface recombination and improve the device's open-circuit voltage. Detailed characterization data including current-voltage, admittance spectroscopy, and capacitance profiling are presented in order to compare the performance of PV devices with and without the ALD layer.

  11. Multi-scale characterization by FIB-SEM/TEM/3DAP.

    PubMed

    Ohkubo, T; Sepehri-Amin, H; Sasaki, T T; Hono, K

    2014-11-01

    In order to improve properties of functional materials, it is important to understand the relation between the structure and the properties since the structure has large effect to the properties. This can be done by using multi-scale microstructure analysis from macro-scale to nano and atomic scale. Scanning electron microscope (SEM) equipped with focused ion beam (FIB), transmission electron microscope (TEM) and 3D atom probe (3DAP) are complementary analysis tools making it possible to know the structure and the chemistry from micron to atomic resolution. SEM gives us overall microstructural and chemical information by various kinds of detectors such as secondary electron, backscattered electron, EDS and EBSD detectors. Also, it is possible to analyze 3D structure and chemistry via FIB serial sectioning. In addition, using TEM we can focus on desired region to get more complementary information from HRTEM/STEM/Lorentz images, SAED/NBD patterns and EDS/EELS to see the detail micro or nano-structure and chemistry. Especially, combination of probe Cs corrector and split EDS detectors with large detector size enable us to analyze the atomic scale elemental distribution. Furthermore, if the specimen has a complicated 3D nanostructure, or we need to analyze light elements such as hydrogen, lithium or boron, 3DAP can be used as the only technique which can visualize and analyze distribution of all constituent atoms of our materials within a few hundreds nm area. Hence, site-specific sample preparation using FIB/SEM is necessary to get desired information from region of interest. Therefore, this complementary analysis combination works very well to understand the detail of materials.In this presentation, we will show the analysis results obtained from some of functional materials by Carl Zeiss CrossBeam 1540EsB FIB/SEM, FEI Tecnai G(2) F30, Titan G2 80-200 TEMs and locally build laser assisted 3DAP. As the one of the example, result of multi-scale characterization for

  12. Effects of Atomic-Scale Structure on the Fracture Properties of Amorphous Carbon - Carbon Nanotube Composites

    NASA Technical Reports Server (NTRS)

    Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

    2015-01-01

    The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT

  13. Atomic-Scale Observation of Migration and Coalescence of Au Nanoclusters on YSZ Surface by Aberration-Corrected STEM

    PubMed Central

    Li, Junjie; Wang, Zhongchang; Chen, Chunlin; Huang, Sumei

    2014-01-01

    Unraveling structural dynamics of noble metal nanoclusters on oxide supports is critical to understanding reaction process and origin of catalytic activity in heterogeneous catalysts. Here, we show that aberration-corrected scanning transmission electron microscopy can provide direct atomic-resolution imaging of surface migration, coalescence, and atomic rearrangement of Au clusters on an Y:ZrO2 (YSZ) support. The high resolution enables us to reveal migration and coalescence process of Au clusters at the atomic scale, and to demonstrate that the coalesced clusters undergo a cooperative atomic rearrangement, which transforms the coherent into incoherent Au/YSZ interface. This approach can help to elucidate atomistic mechanism of catalytic activities and to develop novel catalysts with enhanced functionality. PMID:24980655

  14. Selective visualization of point defects in carbon nanotubes at the atomic scale by an electron-donating molecular tip.

    PubMed

    Nishino, Tomoaki; Kanata, Satoshi; Umezawa, Yoshio

    2011-07-14

    Electron-donating molecular tips were used for the observation of single-walled carbon nanotubes (SWNTs). Defects in SWNTs were selectively visualized at the atomic scale on the basis of charge-transfer interaction with the molecular tip. PMID:21629907

  15. An Atomic-Scale X-ray View of Functional Oxide Films

    NASA Astrophysics Data System (ADS)

    Tung, I.-Cheng

    atomically controlled synthesis of single-crystalline La3Ni2O7. By building upon this knowledge, I have completed the first to date study of in situ surface X-ray scattering during homoepitaxial MBE growth of SrTiO3, which demonstrates codeposition is consistent with a 2D island growth mode with SrTiO3 islands, but shuttered deposition proceeds by the growth of SrO islands which then restructure into atomically flat SrTiO3 layer during the deposition of the TiO2. From this point, we have conducted a detailed microscopic study of epitaxial LaNiO3 ultrathin films grown on SrTiO3 (001) by using reactive MBE with in situ surface X-ray diffraction and ex situ soft XAS to explore the influence of polar mismatch on the resulting structural and electronic properties. Overall, this thesis highlights the power of artificial confinement to harness control over competing phases in complex oxides with atomic-scale precision.

  16. Atomic-scale decoration for improving the pitting corrosion resistance of austenitic stainless steels

    NASA Astrophysics Data System (ADS)

    Zhou, Y. T.; Zhang, B.; Zheng, S. J.; Wang, J.; San, X. Y.; Ma, X. L.

    2014-01-01

    Stainless steels are susceptible to the localized pitting corrosion that leads to a huge loss to our society. Studies in the past decades confirmed that the pitting events generally originate from the local dissolution in MnS inclusions which are more or less ubiquitous in stainless steels. Although a recent study indicated that endogenous MnCr2O4 nano-octahedra within the MnS medium give rise to local nano-galvanic cells which are responsible for the preferential dissolution of MnS, effective solutions of restraining the cells from viewpoint of electrochemistry are being tantalizingly searched. Here we report such a galvanic corrosion can be greatly resisted via bathing the steels in Cu2+-containing solutions. This chemical bath generates Cu2-δS layers on the surfaces of MnS inclusions, invalidating the nano-galvanic cells. Our study provides a low-cost approach via an atomic scale decoration to improve the pitting corrosion resistance of stainless steels in a volume-treated manner.

  17. Atomic scale enhancement of the adhesion of beryllium films to carbon substrates

    SciTech Connect

    Musket, R.G.; Wirtenson, G.R.

    1995-12-01

    We have used 200 keV carbon ions to enhance the adhesion of 240-nm thick Be films to polished, vitreous carbon substrates. Adhesion of the as-deposited films was below that necessary to pass the scotch-tape test. Carbon ion fluences less than 1.6x10{sup 14} C/cm{sup 2} were sufficient to ensure the passage of the tape test without affecting the optical properties of the films. Adhesion failure of the as-deposited film was attributed to an inner oxide layer between the Be and the carbon. Because this oxide ({approximately}5 nm of BeO) was not measurably changed by the irradiation process, these results are consistent with adhesion enhancement occurring on the atomic scale at the interface between the inner oxide and the carbon substrate. This conclusion was supported by Rutherford backscattering (RBS) data, and potential adhesion mechanisms are discussed with consideration of relative contributions from electronic and nuclear stopping.

  18. Wafer-scale growth of MoS2 thin films by atomic layer deposition.

    PubMed

    Pyeon, Jung Joon; Kim, Soo Hyun; Jeong, Doo Seok; Baek, Seung-Hyub; Kang, Chong-Yun; Kim, Jin-Sang; Kim, Seong Keun

    2016-05-19

    The wafer-scale synthesis of MoS2 layers with precise thickness controllability and excellent uniformity is essential for their application in the nanoelectronics industry. Here, we demonstrate the atomic layer deposition (ALD) of MoS2 films with Mo(CO)6 and H2S as the Mo and S precursors, respectively. A self-limiting growth behavior is observed in the narrow ALD window of 155-175 °C. Long H2S feeding times are necessary to reduce the impurity contents in the films. The as-grown MoS2 films are amorphous due to the low growth temperature. Post-annealing at high temperatures under a H2S atmosphere efficiently improves the film properties including the crystallinity and chemical composition. An extremely uniform film growth is achieved even on a 4 inch SiO2/Si wafer. These results demonstrate that the current ALD process is well suited for the synthesis of MoS2 layers for application in industry. PMID:27166838

  19. Wafer-scale growth of MoS2 thin films by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Pyeon, Jung Joon; Kim, Soo Hyun; Jeong, Doo Seok; Baek, Seung-Hyub; Kang, Chong-Yun; Kim, Jin-Sang; Kim, Seong Keun

    2016-05-01

    The wafer-scale synthesis of MoS2 layers with precise thickness controllability and excellent uniformity is essential for their application in the nanoelectronics industry. Here, we demonstrate the atomic layer deposition (ALD) of MoS2 films with Mo(CO)6 and H2S as the Mo and S precursors, respectively. A self-limiting growth behavior is observed in the narrow ALD window of 155-175 °C. Long H2S feeding times are necessary to reduce the impurity contents in the films. The as-grown MoS2 films are amorphous due to the low growth temperature. Post-annealing at high temperatures under a H2S atmosphere efficiently improves the film properties including the crystallinity and chemical composition. An extremely uniform film growth is achieved even on a 4 inch SiO2/Si wafer. These results demonstrate that the current ALD process is well suited for the synthesis of MoS2 layers for application in industry.

  20. Low-temperature indium-bonded alkali vapor cell for chip-scale atomic clocks

    NASA Astrophysics Data System (ADS)

    Straessle, R.; Pellaton, M.; Affolderbach, C.; Pétremand, Y.; Briand, D.; Mileti, G.; de Rooij, N. F.

    2013-02-01

    A low-temperature sealing technique for micro-fabricated alkali vapor cells for chip-scale atomic clock applications is developed and evaluated. A thin-film indium bonding technique was used for sealing the cells at temperatures of ≤140 °C. These sealing temperatures are much lower than those reported for other approaches, and make the technique highly interesting for future micro-fabricated cells, using anti-relaxation wall coatings. Optical and microwave spectroscopy performed on first indium-bonded cells without wall coatings are used to evaluate the cleanliness of the process as well as a potential leak rate of the cells. Both measurements confirm a stable pressure inside the cell and therefore an excellent hermeticity of the indium bonding. The double-resonance measurements performed over several months show an upper limit for the leak rate of 1.5 × 10-13 mbar.l/s. This is in agreement with additional leak-rate measurements using a membrane deflection method on indium-bonded test structures.

  1. Atomic-scale insights into structural and thermodynamic stability of Pd-Ni bimetallic nanoparticles.

    PubMed

    Huang, Rao; Wen, Yu-Hua; Zhu, Zi-Zhong; Sun, Shi-Gang

    2016-03-30

    Atomic-scale understanding of structures and thermodynamic stability of core-shell nanoparticles is important for both their synthesis and application. In this study, we systematically investigated the structural stability and thermodynamic evolution of core-shell structured Pd-Ni nanoparticles by molecular dynamics simulations. It has been revealed that dislocations and stacking faults occur in the shell and their amounts are strongly dependent on the core/shell ratio. The presence of these defects lowers the structural and thermal stability of these nanoparticles, resulting in even lower melting points than both Pd and Ni monometallic nanoparticles. Furthermore, different melting behaviors have been disclosed in Pd-core/Ni-shell and Ni-core/Pd-shell nanoparticles. These diverse behaviors cause different relationships between the melting temperature and the amount of stacking faults. Our results display direct evidence for the tunable stability of bimetallic nanoparticles. This study provides a fundamental perspective on core-shell structured nanoparticles and has important implications for further tailoring their structural and thermodynamic stability by core/shell ratio or composition controlling. PMID:27003035

  2. Influence of Aromatic Residues on the Material Characteristics of Aβ Amyloid Protofibrils at the Atomic Scale.

    PubMed

    Chang, Hyun Joon; Baek, Inchul; Lee, Myeongsang; Na, Sungsoo

    2015-08-01

    Amyloid fibrils, which cause a number of degenerative diseases, are insoluble under physiological conditions and are supported by native contacts. Recently, the effects of the aromatic residues on the Aβ amyloid protofibril were investigated in a ThT fluorescence study. However, the relationship between the material characteristics of the Aβ protofibril and its aromatic residues has not yet been investigated on the atomic scale. Here, we successfully constructed wild-type (WT) and mutated types of Aβ protofibrils by using molecular dynamics simulations. Through principle component analysis, we established the structural stability and vibrational characteristics of F20L Aβ protofibrils and compared them with WT and other mutated models such as F19L and F19LF20L. In addition, structural stability was assessed by calculating the elastic modulus, which showed that the F20L model has higher values than the other models studied. From our results, it is shown that aromatic residues influence the structural and material characteristics of Aβ protofibrils. PMID:26037071

  3. Atomic-scale decoration for improving the pitting corrosion resistance of austenitic stainless steels.

    PubMed

    Zhou, Y T; Zhang, B; Zheng, S J; Wang, J; San, X Y; Ma, X L

    2014-01-01

    Stainless steels are susceptible to the localized pitting corrosion that leads to a huge loss to our society. Studies in the past decades confirmed that the pitting events generally originate from the local dissolution in MnS inclusions which are more or less ubiquitous in stainless steels. Although a recent study indicated that endogenous MnCr2O4 nano-octahedra within the MnS medium give rise to local nano-galvanic cells which are responsible for the preferential dissolution of MnS, effective solutions of restraining the cells from viewpoint of electrochemistry are being tantalizingly searched. Here we report such a galvanic corrosion can be greatly resisted via bathing the steels in Cu(2+)-containing solutions. This chemical bath generates Cu(2-δ)S layers on the surfaces of MnS inclusions, invalidating the nano-galvanic cells. Our study provides a low-cost approach via an atomic scale decoration to improve the pitting corrosion resistance of stainless steels in a volume-treated manner. PMID:24398863

  4. Atomic-scale magnetometry of distant nuclear spin clusters via nitrogen-vacancy spin in diamond.

    PubMed

    Zhao, Nan; Hu, Jian-Liang; Ho, Sai-Wah; Wan, Jones T K; Liu, R B

    2011-04-01

    The detection of single nuclear spins is an important goal in magnetic resonance spectroscopy. Optically detected magnetic resonance can detect single nuclear spins that are strongly coupled to an electron spin, but the detection of distant nuclear spins that are only weakly coupled to the electron spin has not been considered feasible. Here, using the nitrogen-vacancy centre in diamond as a model system, we numerically demonstrate that it is possible to detect two or more distant nuclear spins that are weakly coupled to a centre electron spin if these nuclear spins are strongly bonded to each other in a cluster. This cluster will stand out from other nuclear spins by virtue of characteristic oscillations imprinted onto the electron spin decoherence profile, which become pronounced under dynamical decoupling control. Under many-pulse dynamical decoupling, the centre electron spin coherence can be used to measure nuclear magnetic resonances of single molecules. This atomic-scale magnetometry should improve the performance of magnetic resonance spectroscopy for applications in chemical, biological, medical and materials research, and could also have applications in solid-state quantum computing. PMID:21358646

  5. Atomic-scale decoration for improving the pitting corrosion resistance of austenitic stainless steels

    PubMed Central

    Zhou, Y. T.; Zhang, B.; Zheng, S. J.; Wang, J.; San, X. Y.; Ma, X. L.

    2014-01-01

    Stainless steels are susceptible to the localized pitting corrosion that leads to a huge loss to our society. Studies in the past decades confirmed that the pitting events generally originate from the local dissolution in MnS inclusions which are more or less ubiquitous in stainless steels. Although a recent study indicated that endogenous MnCr2O4 nano-octahedra within the MnS medium give rise to local nano-galvanic cells which are responsible for the preferential dissolution of MnS, effective solutions of restraining the cells from viewpoint of electrochemistry are being tantalizingly searched. Here we report such a galvanic corrosion can be greatly resisted via bathing the steels in Cu2+-containing solutions. This chemical bath generates Cu2−δS layers on the surfaces of MnS inclusions, invalidating the nano-galvanic cells. Our study provides a low-cost approach via an atomic scale decoration to improve the pitting corrosion resistance of stainless steels in a volume-treated manner. PMID:24398863

  6. Analysis of atomic scale chemical environments of boron in coal by 11B solid state NMR.

    PubMed

    Takahashi, Takafumi; Kashiwakura, Shunsuke; Kanehashi, Koji; Hayashi, Shunichi; Nagasaka, Tetsuya

    2011-02-01

    Atomic scale chemical environments of boron in coal has been studied by solid state NMR spectroscopy including magic angle spinning (MAS), satellite transition magic angle spinning (STMAS), and cross-polarization magic angle spinning (CPMAS). The (11)B NMR spectra can be briefly classified according to the degree of coalification. On the (11)B NMR spectra of lignite, bituminous, and sub-bituminous coals (carbon content of 70-90mass%), three sites assigned to four-coordinate boron ([4])B with small quadrupolar coupling constants (≤0.9 MHz) are observed. Two of the ([4])B sites in downfield are considered organoboron complexes with aromatic ligands, while the other in the most upper field is considered inorganic tetragonal boron (BO(4)). By contrast, on the (11)B NMR spectra of blind coal (carbon content >90mass%), the ([4])B which substitutes tetrahedral silicon of Illite is observed as a representative species. It has been considered that the organoboron is decomposed and released from the parent phase with the advance of coal maturation, and then the released boron reacts with the inorganic phase to substitute an element of inorganic minerals. Otherwise boron contained originally in inorganic minerals might remain preserved even under the high temperature condition that is generated during coalification. PMID:21175186

  7. The molecular mechanism of nuclear transport revealed by atomic-scale measurements

    PubMed Central

    Hough, Loren E; Dutta, Kaushik; Sparks, Samuel; Temel, Deniz B; Kamal, Alia; Tetenbaum-Novatt, Jaclyn; Rout, Michael P; Cowburn, David

    2015-01-01

    Nuclear pore complexes (NPCs) form a selective filter that allows the rapid passage of transport factors (TFs) and their cargoes across the nuclear envelope, while blocking the passage of other macromolecules. Intrinsically disordered proteins (IDPs) containing phenylalanyl-glycyl (FG)-rich repeats line the pore and interact with TFs. However, the reason that transport can be both fast and specific remains undetermined, through lack of atomic-scale information on the behavior of FGs and their interaction with TFs. We used nuclear magnetic resonance spectroscopy to address these issues. We show that FG repeats are highly dynamic IDPs, stabilized by the cellular environment. Fast transport of TFs is supported because the rapid motion of FG motifs allows them to exchange on and off TFs extremely quickly through transient interactions. Because TFs uniquely carry multiple pockets for FG repeats, only they can form the many frequent interactions needed for specific passage between FG repeats to cross the NPC. DOI: http://dx.doi.org/10.7554/eLife.10027.001 PMID:26371551

  8. Composite organic-inorganic butterfly scales: production of photonic structures with atomic layer deposition.

    PubMed

    Gaillot, Davy P; Deparis, Olivier; Welch, Victoria; Wagner, Brent K; Vigneron, Jean Pol; Summers, Christopher J

    2008-09-01

    Recent advances in the photonics and optics industries have produced great demand for ever more sophisticated optical devices, such as photonic crystals. However, photonic crystals are notoriously difficult to manufacture. Increasingly, therefore, researchers have turned towards naturally occurring photonic structures for inspiration and a wide variety of elaborate techniques have been attempted to copy and harness biological processes to manufacture artificial photonic structures. Here, we describe a simple, direct process for producing an artificial photonic device by using a naturally occurring structure from the wings of the butterfly Papilio blumei as a template and low-temperature atomic layer deposition of TiO2 to create a faithful cast of the structure. The optical properties of the organic-inorganic diffraction structures produced are assessed by normal-incidence specular reflectance and found to be well described by multilayer computation method using a two-dimensional photonic crystal model. Depending on the structural integrity of the initially sealed scale, it was found possible not only to replicate the outer but also the inner and more complex surfaces of the structure, each resulting in distinct multicolor optical behavior as revealed by experimental and theoretical data. In this paper, we also explore tailoring the process to design composite skeleton architectures with desired optical properties and integrated multifunctional (mechanical, thermal, optical, fluidic) properties. PMID:18851080

  9. An atomic scale STM study of the Fe 3O 4(0 0 1) surface

    NASA Astrophysics Data System (ADS)

    Ceballos, S. F.; Mariotto, G.; Jordan, K.; Murphy, S.; Seoighe, C.; Shvets, I. V.

    2004-01-01

    Despite the intensive investigation into the electronic properties of magnetite, fundamental issues related to the Verwey transition and the electronic transport mechanism are not fully understood. These issues are further complicated at the surface of magnetite crystals, due to the large number of possible surface terminations. The preparation procedure plays a fundamental role in determining the O/Fe ratio, and therefore the electronic properties of a magnetite crystal. We present a detailed investigation of the influence of the preparation conditions on the morphology of Fe 3O 4(0 0 1) single crystal surfaces using AES, LEED, and STM. We show that long anneals of single crystals in UHV cause segregation of contaminants to the surface and that a series of surface reconstructions is induced. A different preparation procedure gives rise to a clean surface exhibiting a ( 2× 2)R 45° reconstruction. This surface is terminated at the octahedral plane and has been imaged down to the atomic scale. This provides a useful test system to study the Verwey transition at the surface.

  10. Exterior complex scaling method in TDDFT: HHG of Ar atoms in intense laser fields

    NASA Astrophysics Data System (ADS)

    Sosnova, K. E.; Telnov, D. A.; Rozenbaum, E. B.; Chu, S. I.

    2014-04-01

    The exterior complex scaling (ECS) method is applied in the framework of time-dependent density-functional theory (TDDFT) to study high-order harmonic generation (HHG) of multielectron atoms in intense laser fields. With the help of ECS, correct outgoing-wave boundary conditions can be imposed on the wave functions at large distances. In our implementation, ECS is combined with the time-dependent generalized pseudospectral method for accurate and efficient solution of the time-dependent Kohn-Sham equations. We make use of LB94 exchange-correlation potential which appears quite accurate in calculations of unperturbed electronic structure of Ar. Calculations of HHG are performed for the laser fields with the wavelength of 800 nm and several peak intensities. The HHG spectrum exhibits an intensity-independent minimum corresponding to the photon energy of about 51 eV which is closely related to the Cooper minimum in the photoionization cross section of Ar. We found that HHG spectra calculated with the frozen-core potential (not including dynamic response of the electron density) differ significantly from those obtained by TDDFT.

  11. Characterization of Residential Scale Biofuel Boilers and Fuels

    NASA Astrophysics Data System (ADS)

    Chandrasekaran, Sriraam R.

    The objectives of this study were to: 1) characterize commercially available wood pellets and wood chips for basic properties such as calorific, ash, moisture contents; 2) analyze elements and ions and other possible contamination during the pellet manufacturing processes; 3) characterize the chemical and thermo-chemical property of grass pellets for their combustion potential; 4) characterize the emissions from 6 different residential scale boiler/furnace appliances burning grass and wood pellets; 5) characterize the emitted particulate matter for toxic and marker species with respect to combustion appliance and combustion conditions; and 6) determine the effects of the biomass fuel properties of 5 different grass pellets on particulate and gaseous emissions from a single type of boiler. The results from characterization of wood pellets and chips indicated that the wood pellet samples generally meet the quality standards. However, there are some samples that would fail the ash content requirements. Only the German standards have extensive trace element limits. Most of the samples would meet these standards, but some samples failed to meet these standards based on their lead, arsenic, cadmium, and copper concentrations. It is likely that inclusion of extraneous materials such as painted or pressure treated lumber led to the observed high concentrations. Given increasing use of pellets and chips as a renewable fuel, standards for the elemental composition of commercial wood pellets and chips are needed in United States to avoid the inclusion of extraneous materials. Such standards would reduce the environmental impact of toxic species that would be released when the wood is burned. Grass pellets were characterized for chemical and thermochemical properties. Switch grass pellets were studied for it thermal degradation process under inert and oxidizing atmosphere using TGA. The thermal degradation of grass pellet measured the activation energy and pre

  12. Aeroacoustic characterization of scaled canonical nose landing gear configurations

    NASA Astrophysics Data System (ADS)

    Zawodny, Nikolas S.

    Aircraft noise is a critical issue in the commercial airline industry. Airframe noise is a subcomponent of aircraft noise and is generally dominant over jet engine noise during approach conditions, which can lead to high community impact. Landing gears have been identified as major components of airframe noise during landing configurations for commercial aircraft. They are perhaps the least understood contributors to airframe noise due to complex flow patterns associated with intricate gear component geometries. Nose landing gear in particular have received much attention in recent years, exhibiting acoustic signatures on the order of the main landing gear assembly of an aircraft, while simultaneously being more amenable to scaled wind tunnel testing. In order to characterize the acoustic signature of a complex geometry such as a nose landing gear, it is important to isolate, study, and understand the acoustic contributions of individual component geometries. The purpose of this dissertation is to develop a correlation between the complex flow field nature and far-field acoustic signature of a nose landing gear sub-system. The model under investigation is a 1/2-scale shock-strut cylinder coupled with an adjustable torque link apparatus. This geometry was chosen due to its fundamental importance and implementation across a wide span of commercial aircraft. The fluid dynamic (surface pressure and stereoscopic particle image velocimety) and aeroacoustic (far-field microphone and phased array) experiments were performed in the University of Florida Aeroacoustic Flow Facility. The experimental data compare favorably with the results of a numerical simulation using PowerFLOW, a lattice-Boltzmann solver developed by the Exa Corporation. The far-field acoustic results of this dissertation have shown non-uniform scaling behavior as a function of frequency for the different model configurations tested. For frequencies that appropriately satisfied the condition of acoustic

  13. Characterizing entanglement of an artificial atom and a cavity cat state with Bell's inequality

    NASA Astrophysics Data System (ADS)

    Vlastakis, Brian; Petrenko, Andrei; Ofek, Nissim; Sun, Luyan; Leghtas, Zaki; Sliwa, Katrina; Liu, Yehan; Hatridge, Michael; Blumoff, Jacob; Frunzio, Luigi; Mirrahimi, Mazyar; Jiang, Liang; Devoret, M. H.; Schoelkopf, R. J.

    2015-11-01

    The Schrodinger's cat thought experiment highlights the counterintuitive concept of entanglement in macroscopically distinguishable systems. The hallmark of entanglement is the detection of strong correlations between systems, most starkly demonstrated by the violation of a Bell inequality. No violation of a Bell inequality has been observed for a system entangled with a superposition of coherent states, known as a cat state. Here we use the Clauser-Horne-Shimony-Holt formulation of a Bell test to characterize entanglement between an artificial atom and a cat state, or a Bell-cat. Using superconducting circuits with high-fidelity measurements and real-time feedback, we detect correlations that surpass the classical maximum of the Bell inequality. We investigate the influence of decoherence with states up to 16 photons in size and characterize the system by introducing joint Wigner tomography. Such techniques demonstrate that information stored in superpositions of coherent states can be extracted efficiently, a crucial requirement for quantum computing with resonators.

  14. Characterizing unknown systematics in large scale structure surveys

    SciTech Connect

    Agarwal, Nishant; Ho, Shirley; Myers, Adam D.; Seo, Hee-Jong; Ross, Ashley J.; Bahcall, Neta; Brinkmann, Jonathan; Eisenstein, Daniel J.; Muna, Demitri; Palanque-Delabrouille, Nathalie; Yèche, Christophe; Petitjean, Patrick; Schneider, Donald P.; Streblyanska, Alina; Weaver, Benjamin A.

    2014-04-01

    Photometric large scale structure (LSS) surveys probe the largest volumes in the Universe, but are inevitably limited by systematic uncertainties. Imperfect photometric calibration leads to biases in our measurements of the density fields of LSS tracers such as galaxies and quasars, and as a result in cosmological parameter estimation. Earlier studies have proposed using cross-correlations between different redshift slices or cross-correlations between different surveys to reduce the effects of such systematics. In this paper we develop a method to characterize unknown systematics. We demonstrate that while we do not have sufficient information to correct for unknown systematics in the data, we can obtain an estimate of their magnitude. We define a parameter to estimate contamination from unknown systematics using cross-correlations between different redshift slices and propose discarding bins in the angular power spectrum that lie outside a certain contamination tolerance level. We show that this method improves estimates of the bias using simulated data and further apply it to photometric luminous red galaxies in the Sloan Digital Sky Survey as a case study.

  15. Characterizing Oxidation State using Bader Analysis, Maximally Localized Wannier Functions and Atomic Orbitals Projection

    NASA Astrophysics Data System (ADS)

    Reeves, Kyle; Kanai, Yosuke

    2013-03-01

    The concept of oxidation state of atoms in molecules and materials is widely used to predict and understand chemical and physical properties. This concept is perhaps driven more empirically than by any rigorous criteria differentiating one oxidation state from another. Within the oxidation state framework, an integer number of electrons is assigned to the nuclei within a system. In practice, a distribution of electron density makes it difficult to quantify such discrete assignments without some ambiguities. We explore three different charge analysis approaches in density functional theory calculations for addressing the oxidation state of important organometallic molecules [Ru(bpy)3]2+ and [Ru(bpy)3]3+, which are widely used for solar energy conversion applications. Bader charge analysis, Wannier function analysis, and atomic orbital projection are employed in this work. Given the highly-localized nature of the d-electrons of the ruthenium atom, the charge analysis methods are also compared with Hubbard-U correction. We also discuss how the solvation by water molecules influences the oxidation state characterization for these organometallic complexes.

  16. Characterization of a state-insensitive dipole trap for cesium atoms

    SciTech Connect

    Phoonthong, P.; Douglas, P.; Wickenbrock, A.; Renzoni, F.

    2010-07-15

    In this work we characterize a state-insensitive dipole trap for cold cesium atoms, as realized by tightly focusing a single running laser beam at the magic wavelength. The use of trapping light at the magic wavelength of 935.6 nm resulted in the same ac Stark shift for the {sup 6}S{sub 1/2} ground state and the {sup 6}P{sub 3/2} excited state. A complete characterization of the trap is given, which includes the dependence of the lifetime on the trap depth, an analysis of the important role played by a depumper beam, and a comparison with dipole trapping at different (nonmagic) wavelengths. In particular, we measured the differential light shift of the relevant optical transition as a function of the trapping light wavelength, and showed that it becomes zero at the magic wavelength. Our results are compared to previous realizations of state-insensitive dipole traps for cesium atoms. We also discuss the possible role of the state-insensitive trap, its limitations, and possible developments for the study of ground-state quantum coherence phenomena and related applications.

  17. Characterization of a state-insensitive dipole trap for cesium atoms

    NASA Astrophysics Data System (ADS)

    Phoonthong, P.; Douglas, P.; Wickenbrock, A.; Renzoni, F.

    2010-07-01

    In this work we characterize a state-insensitive dipole trap for cold cesium atoms, as realized by tightly focusing a single running laser beam at the magic wavelength. The use of trapping light at the magic wavelength of 935.6 nm resulted in the same ac Stark shift for the 6S1/2 ground state and the 6P3/2 excited state. A complete characterization of the trap is given, which includes the dependence of the lifetime on the trap depth, an analysis of the important role played by a depumper beam, and a comparison with dipole trapping at different (nonmagic) wavelengths. In particular, we measured the differential light shift of the relevant optical transition as a function of the trapping light wavelength, and showed that it becomes zero at the magic wavelength. Our results are compared to previous realizations of state-insensitive dipole traps for cesium atoms. We also discuss the possible role of the state-insensitive trap, its limitations, and possible developments for the study of ground-state quantum coherence phenomena and related applications.

  18. Characterization of the geometry and topology of DNA pictured as a discrete collection of atoms

    PubMed Central

    Olson, Wilma K.

    2014-01-01

    The structural and physical properties of DNA are closely related to its geometry and topology. The classical mathematical treatment of DNA geometry and topology in terms of ideal smooth space curves was not designed to characterize the spatial arrangements of atoms found in high-resolution and simulated double-helical structures. We present here new and rigorous numerical methods for the rapid and accurate assessment of the geometry and topology of double-helical DNA structures in terms of the constituent atoms. These methods are well designed for large DNA datasets obtained in detailed numerical simulations or determined experimentally at high-resolution. We illustrate the usefulness of our methodology by applying it to the analysis of three canonical double-helical DNA chains, a 65-bp minicircle obtained in recent molecular dynamics simulations, and a crystallographic array of protein-bound DNA duplexes. Although we focus on fully base-paired DNA structures, our methods can be extended to treat the geometry and topology of melted DNA structures as well as to characterize the folding of arbitrary molecules such as RNA and cyclic peptides. PMID:24791158

  19. Micro- and nano-scale characterization to study the thermal degradation of cement-based materials

    SciTech Connect

    Lim, Seungmin Mondal, Paramita

    2014-06-01

    The degradation of hydration products of cement is known to cause changes in the micro- and nano-structure, which ultimately drive thermo-mechanical degradation of cement-based composite materials at elevated temperatures. However, a detailed characterization of these changes is still incomplete. This paper presents results of an extensive experimental study carried out to investigate micro- and nano-structural changes that occur due to exposure of cement paste to high temperatures. Following heat treatment of cement paste up to 1000 °C, damage states were studied by compressive strength test, thermogravimetric analysis (TGA), scanning electron microscopy (SEM) atomic force microscopy (AFM) and AFM image analysis. Using experimental results and research from existing literature, new degradation processes that drive the loss of mechanical properties of cement paste are proposed. The development of micro-cracks at the interface between unhydrated cement particles and paste matrix, a change in C–S–H nano-structure and shrinkage of C–S–H, are considered as important factors that cause the thermal degradation of cement paste. - Highlights: • The thermal degradation of hydration products of cement is characterized at micro- and nano-scale using scanning electron microscopy (SEM) and atomic force microscopy (AFM). • The interface between unhydrated cement particles and the paste matrix is considered the origin of micro-cracks. • When cement paste is exposed to temperatures above 300 ºC, the nano-structure of C-S-H becomes a more loosely packed globular structure, which could be indicative of C-S-H shrinkage.

  20. STM studies of an atomic-scale gate electrode formed by a single charged vacancy in GaAs

    NASA Astrophysics Data System (ADS)

    Lee, Donghun; Daughton, David; Gupta, Jay

    2009-03-01

    Electric-field control of spin-spin interactions at the atomic level is desirable for the realization of spintronics and spin-based quantum computation. Here we demonstrate the realization of an atomic-scale gate electrode formed by a single charged vacancy on the GaAs(110) surface[1]. We can position these vacancies with atomic precision using the tip of a home-built, low temperature STM. Tunneling spectroscopy of single Mn acceptors is used to quantify the electrostatic field as a function of distance from the vacancy. Single Mn acceptors are formed by substituting Mn adatoms for Ga atoms in the first layer of the p-GaAs(110) surface[2]. Depending on the distance, the in-gap resonance of single Mn acceptors can shift as much as 200meV. Our data indicate that the electrostatic field decays according to a screened Coulomb potential. The charge state of the vacancy can be switched to neutral, as evidenced by the Mn resonance returning to its unperturbed position. Reversible control of the local electric field as well as charged states of defects in semiconductors can open new insights such as realizing an atomic-scale gate control and studying spin-spin interactions in semiconductors. http://www.physics.ohio-state.edu/sim jgupta [1] D. Lee and J.A. Gupta (in preparation) [2] D. Kitchen et al., Nature 442, 436-439 (2006)

  1. Local structures of high-entropy alloys (HEAs) on atomic scales: An overview

    DOE PAGESBeta

    Diao, Haoyan; Santodonato, Louis J.; Tang, Zhi; Egami, Takeshi; Liaw, Peter K.

    2015-01-01

    The high-entropy alloys, containing several elements mixed in equimolar or near-equimolar ratios, have shown exceptional engineering properties. Local structures on the atomic level are essential to understand the mechanical behaviors and related mechanisms. This article covers the local structure and stress on the atomic level are reviewed by the pair-distribution function of neutron-diffraction data, ab-initio molecular dynamics simulations, and the atomic probe microscopy.

  2. Rapid communicationPattern generation with cesium atomic beams at nanometer scales

    NASA Astrophysics Data System (ADS)

    Kreis, M.; Lison, F.; Haubrich, D.; Meschede, D.; Nowak, S.; Pfau, T.; Mlynek, J.

    1996-12-01

    We have demonstrated that a cesium atomic beam can be used to pattern a gold surface using a self assembling monolayer (SAM) as a resist. A 12.5 μm period mesh was used as a proximity mask for the atomic beam. The cesium atoms locally change the wetability of the SAM, which allows a wet etching reagent to remove the underlying gold in the exposed regions. An edge resolution of better than 100 nm was obtained. The experiment suggests that this method can either be used as a sensitive position detector with nanometer resolution in atom optics, or for nanostructuring in a resist technique.

  3. Magnetic dipole-dipole sensing at atomic scale using electron spin resonance STM

    NASA Astrophysics Data System (ADS)

    Choi, T.; Paul, W.; Rolf-Pissarczyk, S.; MacDonald, A.; Yang, K.; Natterer, F. D.; Lutz, C. P.; Heinrich, A. J.

    Magnetometry having both high magnetic field sensitivity and atomic resolution has been an important goal for applications in diverse fields covering physics, material science, and biomedical science. Recent development of electron spin resonance STM (ESR-STM) promises coherent manipulation of spins and studies on magnetic interaction of artificially built nanostructures, leading toward quantum computation, simulation, and sensors In ESR-STM experiments, we find that the ESR signal from an Fe atom underneath a STM tip splits into two different frequencies when we position an additional Fe atom nearby. We measure an ESR energy splitting that decays as 1/r3 (r is the separation of the two Fe atoms), indicating that the atoms are coupled through magnetic dipole-dipole interaction. This energy and distance relation enables us to determine magnetic moments of atoms and molecules on a surface with high precision in energy. Unique and advantageous aspects of ESR-STM are the atom manipulation capabilities, which allow us to build atomically precise nanostructures and examine their interactions. For instance, we construct a dice cinque arrangement of five Fe atoms, and probe their interaction and energy degeneracy. We demonstrate the ESR-STM technique can be utilized for quantum magnetic sensors.

  4. Inhomogeneous thermal expansion of metallic glasses in atomic-scale studied by in-situ synchrotron X-ray diffraction

    SciTech Connect

    Taghvaei, Amir Hossein; Shakur Shahabi, Hamed; Bednarčik, Jozef; Eckert, Jürgen

    2015-01-28

    Numerous investigations have demonstrated that the elastic strain in metallic glasses subjected to mechanical loading could be inhomogeneous in the atomic-scale and it increases with distance from an average atom and eventually reaches the macroscopic strain at larger inter-atomic distances. We have observed a similar behavior for the thermal strain imposed by heating of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles below the glass transition temperature by analysis of the scattering data obtained by in-situ high-energy synchrotron X-ray diffraction (XRD). The results imply that the volumetric thermal strains calculated from the shift in position of the principal diffraction maximum and reduced pair correlation function (PDF) peaks are in good agreement for the length scales beyond 0.6 nm, corresponding to the atoms located over the third near-neighbor shell. However, smaller and even negative volumetric thermal strains have been calculated based on the shifts in the positions of the second and first PDF peaks, respectively. The structural changes of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles are accompanied by decreasing the average coordination number of the first near-neighbor shell, which manifests the occurrence of local changes in the short-range order upon heating. It is believed that the detected length-scale dependence of the volumetric thermal strain is correlated with the local atomic rearrangements taking place in the topologically unstable regions of the glass governed by variations in the atomic-level stresses.

  5. Integrated Surface and Mechanical Characterization of Freestanding Biological and Other Nano-Structures Using Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Wang, Xin

    This dissertation is focused on surface and mechanical characterization of freestanding biological and other nano-structures using atomic force microscopy including two parts: cell mechanics and nano-structure mechanics. The main purpose of this work is to investigate how the nano- / micro-scale mechanical properties affect macro-scale function. In cancer cells, efficacy of drug delivery is oftentimes declined due to the thick dendritic network of oligosaccharide mucin chains on the cell surface. AFM is used to measure the force needed to pierce the mucin layer to reach the cell surface. A pool of ovarian, pancreatic, lung, colorectal and breast cancer cells are characterized. The studies offer additional support for the development of clinical and pharmaceutical approaches to combat mucin over-expression in tumors during cancer chemotherapy. Macroscopic adhesion-aggregation and subsequent transportation of microorganisms in porous medium are closely related to the microscopic deformation and adhesion mechanical properties. The classical Tabor's parameter is modified. Multiple bacterial strains are characterized in terms of aggregates size, aggregation index and transportation kinetics. AFM is employed to obtain the microscopic coupled adhesion-deformation properties. The strong correlation between Tabor's parameter and aggregation-deposition-transportation suggests the AFM characterization is capable of making reliable predication of macroscopic behavior. A novel "nano-cheese-cutter" is fabricated on tipless AFM cantilever to measure elastic modulus and interfacial adhesion of a 1-D freestanding nano-structure. A single electrospun fiber is attached to the free end of AFM cantilever, while another fiber is similarly prepared on a mica substrate in an orthogonal direction. An external load is applied to deform the two fibers into complementary V-shapes. This work is extended to investigate the interfacial adhesion energy between dissimilar materials. SWCNT thin

  6. Atomic-scale Chemical Imaging and Quantification of Metallic Alloy Structures by Energy-Dispersive X-ray Spectroscopy

    PubMed Central

    Lu, Ping; Zhou, Lin; Kramer, M. J.; Smith, David J.

    2014-01-01

    Determination of atomic-scale crystal structure for nanostructured intermetallic alloys, such as magnetic alloys containing Al, Ni, Co (alnico) and Fe, is crucial for understanding physical properties such as magnetism, but technically challenging due to the small interatomic distances and the similar atomic numbers. By applying energy-dispersive X-ray spectroscopy (EDS) mapping to the study of two intermetallic phases of an alnico alloy resulting from spinodal decomposition, we have determined atomic-scale chemical composition at individual lattice sites for the two phases: one is the B2 phase with Fe0.76Co0.24 -Fe0.40Co0.60 ordering and the other is the L21 phase with Ni0.48Co0.52 at A-sites, Al at BΙ-sites and Fe0.20Ti0.80 at BΙΙ-sites, respectively. The technique developed through this study represents a powerful real-space approach to investigate structure chemically at the atomic scale for a wide range of materials systems. PMID:24492747

  7. Atomic-scale chemical imaging and quantification of metallic alloy structures by energy-dispersive X-ray spectroscopy.

    PubMed

    Lu, Ping; Zhou, Lin; Kramer, M J; Smith, David J

    2014-01-01

    Determination of atomic-scale crystal structure for nanostructured intermetallic alloys, such as magnetic alloys containing Al, Ni, Co (alnico) and Fe, is crucial for understanding physical properties such as magnetism, but technically challenging due to the small interatomic distances and the similar atomic numbers. By applying energy-dispersive X-ray spectroscopy (EDS) mapping to the study of two intermetallic phases of an alnico alloy resulting from spinodal decomposition, we have determined atomic-scale chemical composition at individual lattice sites for the two phases: one is the B2 phase with Fe0.76Co0.24 -Fe0.40Co0.60 ordering and the other is the L2(1) phase with Ni0.48Co0.52 at A-sites, Al at B(Ι)-sites and Fe0.20Ti0.80 at B(ΙΙ)-sites, respectively. The technique developed through this study represents a powerful real-space approach to investigate structure chemically at the atomic scale for a wide range of materials systems. PMID:24492747

  8. Small-Scale Mechanical Characterization of Space-Exposed Fluorinated Ethylene Propylene Recovered from the Hubble Space Telescope

    NASA Technical Reports Server (NTRS)

    Jones, J. S.; Sharon, J. A.; Mohammed, J.; Hemker, K. J.

    2012-01-01

    Multi-layer insulation panels from the Hubble Space Telescope have been recovered after 19.1 years of on-orbit service and micro-tensile experiments have been performed to characterize the effect of space exposure on the mechanical response of the outermost layer. This outer layer, 127 m thick fluorinated ethylene propylene with a 100 nm thick vapor deposited aluminum reflective coating, maintained significant tensile ductility but exhibited a degradation of strength that scales with severity of space exposure. This change in properties is attributed to damage from incident solar flux, atomic oxygen damage, and thermal cycling.

  9. The adsorption of glyphosate and phosphate to goethite: a molecular-scale atomic force microscopy study

    NASA Astrophysics Data System (ADS)

    Dideriksen, K.; Stipp, S. L. S.

    2003-09-01

    The adsorption of glyphosate and phosphate to the goethite {010} surface (Pbnm notation) was studied using an atomic force microscope (AFM). The microscope was capable of producing molecular scale images of surfaces exposed to glyphosate, phosphate and nitric acid. In 0.08 mol/L HNO 3 solution with pH of 1, the goethite {010} surface displayed the periodicities of the surface unit cell. The presence of a secondary periodicity in the 2D-Fourier transform suggests that the surface relaxes or reconstructs slightly, either after cleavage or as a result of exposure to air or acid solution. Images obtained in 0.01 mol/L glyphosate solution with pH of 2.5 displayed a well-defined √2 × √2 superstructure and a somewhat diffuse √2 × 2√2 superstructure that alternated in orientation within single imaging areas. The √2 × √2 superstructure indicates that glyphosate functional groups adsorb in a 1:2 ratio with the singly coordinated hydroxyl groups and suggests that all functional groups coordinate similarly. The √2 × 2√2 superstructure is interpreted to originate from different behaviour of the tip during imaging of the adsorbed phosphonic and carboxylic groups, indicating that both groups coordinate to the surface and that the glyphosate molecule bridges the rows of singly coordinated hydroxyl groups. In 0.01 mol/L phosphate solution with pH of 2.6, the imaged pattern was identical to that obtained in HNO 3. The similarity suggests that phosphate adsorbs in 1:1 ratio with the singly coordinated hydroxyl groups and that phosphate thus coordinates monodentately. The relative maximum adsorption density of phosphate and glyphosate on the {010} surface expected from the AFM data was in agreement with that determined with X-ray photoelectron spectroscopy (XPS).

  10. Probing quantum confinement at the atomic scale with optically detected nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Kempf, James G.

    2001-09-01

    either donor-bound electrons or excitons indicate differences, where the bound-exciton model provides a significantly better fit to the data. The same spin physics enabled our measurement of the heterojunction interfacial field, which we find to be less than 1.3 kV/cm at the sites responsible for optical NMR. Other simulations show the promise of optical NMR as a tool in future studies aimed at atomic-level characterization of quantum-confined systems such as quantum dots and wells.

  11. On the thermodynamic efficiency of a nickel-based multiferroic thermomagnetic generator: From bulk to atomic scale

    SciTech Connect

    Sandoval, Samuel M. Sepulveda, Abdon E. Keller, Scott M.

    2015-04-28

    A model is developed to correlate the effects of size on the thermodynamic efficiency for a nickel-based multiferroic thermomagnetic generator device. Three existing models are combined in order to estimate this correlation, they are (1) thermodynamic efficiency relations, (2) a model of ferromagnetic transition behavior, and (3) the bond-order length strength correlation. At the smallest size considered, a monolayer of nickel atoms shows a reduction in Curie temperature from its bulk value of T{sub c,Bulk}=630 K to T{sub c,ML}=240 K. This difference is analytically shown to affect the thermodynamic efficiency values when compared to bulk. Various nickel nanofilms are considered as a working body, such that the combined model predicts relative efficiency values that are comparable to the bulk scale, but operating closer to room-temperature when compared to bulk form. This result is unexpected since the absolute efficiency is shown to increase as a function of decreasing size, this discrepancy is explained as a consequence of Curie point suppression. The combined model is also applied to a hypothetical composite made of separated layers of nickel with distinct thicknesses. This composite material is predicted to spread the ferromagnetic transition across a much larger temperature range as compared to bulk nickel, such that this material may be better suited for different applications; for example, as a sensor or thermal switch. Moreover, this combined model is also shown to give a lower-bound estimate for thermodynamic efficiency, since the actual performance depends on material characterizations that have yet to be determined.

  12. Characterization of the photocurrents generated by the laser of atomic force microscopes.

    PubMed

    Ji, Yanfeng; Hui, Fei; Shi, Yuanyuan; Iglesias, Vanessa; Lewis, David; Niu, Jiebin; Long, Shibing; Liu, Ming; Hofer, Alexander; Frammelsberger, Werner; Benstetter, Guenther; Scheuermann, Andrew; McIntyre, Paul C; Lanza, Mario

    2016-08-01

    The conductive atomic force microscope (CAFM) has become an essential tool for the nanoscale electronic characterization of many materials and devices. When studying photoactive samples, the laser used by the CAFM to detect the deflection of the cantilever can generate photocurrents that perturb the current signals collected, leading to unreliable characterization. In metal-coated semiconductor samples, this problem is further aggravated, and large currents above the nanometer range can be observed even without the application of any bias. Here we present the first characterization of the photocurrents introduced by the laser of the CAFM, and we quantify the amount of light arriving to the surface of the sample. The mechanisms for current collection when placing the CAFM tip on metal-coated photoactive samples are also analyzed in-depth. Finally, we successfully avoided the laser-induced perturbations using a two pass technique: the first scan collects the topography (laser ON) and the second collects the current (laser OFF). We also demonstrate that CAFMs without a laser (using a tuning fork for detecting the deflection of the tip) do not have this problem. PMID:27587127

  13. Generating and characterizing the mechanical properties of cell-derived matrices using atomic force microscopy.

    PubMed

    Tello, Marta; Spenlé, Caroline; Hemmerlé, Joseph; Mercier, Luc; Fabre, Roxane; Allio, Guillaume; Simon-Assmann, Patricia; Goetz, Jacky G

    2016-02-01

    Mechanical interaction between cells and their surrounding extracellular matrix (ECM) controls key processes such as proliferation, differentiation and motility. For many years, two-dimensional (2D) models were used to better understand the interactions between cells and their surrounding ECM. More recently, variation of the mechanical properties of tissues has been reported to play a major role in physiological and pathological scenarios such as cancer progression. The 3D architecture of the ECM finely tunes cellular behavior to perform physiologically relevant tasks. Technical limitations prevented scientists from obtaining accurate assessment of the mechanical properties of physiologically realistic matrices. There is therefore a need for combining the production of high-quality cell-derived 3D matrices (CDMs) and the characterization of their topographical and mechanical properties. Here, we describe methods that allow to accurately measure the young modulus of matrices produced by various cellular types. In the first part, we will describe and review several protocols for generating CDMs matrices from endothelial, epithelial, fibroblastic, muscle and mesenchymal stem cells. We will discuss tools allowing the characterization of the topographical details as well as of the protein content of such CDMs. In a second part, we will report the methodologies that can be used, based on atomic force microscopy, to accurately evaluate the stiffness properties of the CDMs through the quantification of their young modulus. Altogether, such methodologies allow characterizing the stiffness and topography of matrices deposited by the cells, which is key for the understanding of cellular behavior in physiological conditions. PMID:26439175

  14. Characterization of the photocurrents generated by the laser of atomic force microscopes

    NASA Astrophysics Data System (ADS)

    Ji, Yanfeng; Hui, Fei; Shi, Yuanyuan; Iglesias, Vanessa; Lewis, David; Niu, Jiebin; Long, Shibing; Liu, Ming; Hofer, Alexander; Frammelsberger, Werner; Benstetter, Guenther; Scheuermann, Andrew; McIntyre, Paul C.; Lanza, Mario

    2016-08-01

    The conductive atomic force microscope (CAFM) has become an essential tool for the nanoscale electronic characterization of many materials and devices. When studying photoactive samples, the laser used by the CAFM to detect the deflection of the cantilever can generate photocurrents that perturb the current signals collected, leading to unreliable characterization. In metal-coated semiconductor samples, this problem is further aggravated, and large currents above the nanometer range can be observed even without the application of any bias. Here we present the first characterization of the photocurrents introduced by the laser of the CAFM, and we quantify the amount of light arriving to the surface of the sample. The mechanisms for current collection when placing the CAFM tip on metal-coated photoactive samples are also analyzed in-depth. Finally, we successfully avoided the laser-induced perturbations using a two pass technique: the first scan collects the topography (laser ON) and the second collects the current (laser OFF). We also demonstrate that CAFMs without a laser (using a tuning fork for detecting the deflection of the tip) do not have this problem.

  15. Characterization of seismic properties across scales: from the laboratory- to the field scale

    NASA Astrophysics Data System (ADS)

    Grab, Melchior; Quintal, Beatriz; Caspari, Eva; Maurer, Hansruedi; Greenhalgh, Stewart

    2016-04-01

    When exploring geothermal systems, the main interest is on factors controlling the efficiency of the heat exchanger. This includes the energy state of the pore fluids and the presence of permeable structures building part of the fluid transport system. Seismic methods are amongst the most common exploration techniques to image the deep subsurface in order to evaluate such a geothermal heat exchanger. They make use of the fact that a seismic wave caries information on the properties of the rocks in the subsurface through which it passes. This enables the derivation of the stiffness and the density of the host rock from the seismic velocities. Moreover, it is well-known that the seismic waveforms are modulated while propagating trough the subsurface by visco-elastic effects due to wave induced fluid flow, hence, delivering information about the fluids in the rock's pore space. To constrain the interpretation of seismic data, that is, to link seismic properties with the fluid state and host rock permeability, it is common practice to measure the rock properties of small rock specimens in the laboratory under in-situ conditions. However, in magmatic geothermal systems or in systems situated in the crystalline basement, the host rock is often highly impermeable and fluid transport predominately takes place in fracture networks, consisting of fractures larger than the rock samples investigated in the laboratory. Therefore, laboratory experiments only provide the properties of relatively intact rock and an up-scaling procedure is required to characterize the seismic properties of large rock volumes containing fractures and fracture networks and to study the effects of fluids in such fractured rock. We present a technique to parameterize fractured rock volumes as typically encountered in Icelandic magmatic geothermal systems, by combining laboratory experiments with effective medium calculations. The resulting models can be used to calculate the frequency-dependent bulk

  16. Investigation at the atomic scale of the Co spatial distribution in Zn(Co)O magnetic semiconductor oxide

    SciTech Connect

    Larde, R.; Talbot, E.; Vurpillot, F.; Pareige, P.; Schmerber, G.; Beaurepaire, E.; Dinia, A.; Pierron-Bohnes, V.

    2009-06-15

    A sputtered Zn{sub 0.95}Co{sub 0.05}O layer was chemically analyzed at the atomic scale in order to provide an accurate image of the distribution of Co atoms in the ZnO matrix. The investigation of the magnetic properties shows that the as-deposited Zn{sub 0.95}Co{sub 0.05}O is ferromagnetic at room temperature. Atom probe tomography reveals a homogeneous distribution of all chemical species in the layer and the absence of any Co clustering. This result proves that the ferromagnetic properties of this magnetic semiconductor cannot be attributed to a secondary phase or to metallic Co precipitates within the layer.

  17. Nanoscale Characterization of Mock Explosive Materials Using Advanced Atomic Force Microscopy Methods

    NASA Astrophysics Data System (ADS)

    Xu, Xin; Mares, Jesus; Groven, Lori J.; Son, Steven F.; Reifenberger, Ronald G.; Raman, Arvind

    2015-01-01

    Most explosives are micro- and nanoscale composite material systems consisting of energetic crystals, amorphous particles, binders, and additives whose response to mechanical, thermal, or electromagnetic insults is often controlled by submicrometer-scale heterogeneities and interfaces. Several advanced dynamic atomic force microscopy (AFM) techniques, including phase imaging, force volume mode, and Kelvin probe force microscopy with resonance enhancement for dielectric property mapping, have been used to map the local physical properties of mock explosive materials systems, allowing the identification of submicrometer heterogeneities in electrical and mechanical properties that could lead to the formation of hotspots under electromagnetic or mechanical stimuli. The physical interpretation of the property maps and the methods of image formation are presented. Possible interpretations of the results and future applications to energetic material systems are also discussed.

  18. Atom probe tomography characterization of radiation-sensitive KS-01 weld

    NASA Astrophysics Data System (ADS)

    Miller, M. K.; Russell, K. F.; Sokolov, M. A.; Nanstad, R. K.

    2003-08-01

    The microstructure of a radiation-sensitive KS-01 test weld has been characterized by atom probe tomography. The levels of copper, manganese, nickel and chromium in this weld were amongst the highest of all the steels used in Western reactor pressure vessels. After neutron irradiation to a fluence of 0.8 × 10 23 n m -2 ( E>1 MeV) at a temperature of 288 °C, this weld exhibited a large Charpy T41J shift of 169 K, a large shift of the fracture toughness transition temperature of 160 K, a decrease in upper shelf energy from 118 to ˜78 J, and an increase in the yield strength from 600 to 826 MPa. However, the mechanical properties data conformed to the master curve. Atom probe tomography revealed a high number density (˜3 × 10 24 m -3) of Cu-, Mn-, Ni-, Si- and P-enriched precipitates and a lower number density (˜1 × 10 23 m -3) of P clusters.

  19. Metrological characterization of custom-designed 894.6 nm VCSELs for miniature atomic clocks.

    PubMed

    Gruet, F; Al-Samaneh, A; Kroemer, E; Bimboes, L; Miletic, D; Affolderbach, C; Wahl, D; Boudot, R; Mileti, G; Michalzik, R

    2013-03-11

    We report on the characterization and validation of custom-designed 894.6 nm vertical-cavity surface-emitting lasers (VCSELs), for use in miniature Cs atomic clocks based on coherent population trapping (CPT). The laser relative intensity noise (RIN) is measured to be 1 × 10(-11) Hz(-1) at 10 Hz Fourier frequency, for a laser power of 700 μW. The VCSEL frequency noise is 10(13) · f(-1) Hz(2)/Hz in the 10 Hz < f < 10(5) Hz range, which is in good agreement with the VCSEL’s measured fractional frequency instability (Allan deviation) of ≈ 1 × 10(-8) at 1 s, and also is consistent with the VCSEL’s typical optical linewidth of 20-25 MHz. The VCSEL bias current can be directly modulated at 4.596 GHz with a microwave power of -6 to +6 dBm to generate optical sidebands for CPT excitation. With such a VCSEL, a 1.04 kHz linewidth CPT clock resonance signal is detected in a microfabricated Cs cell filled with Ne buffer gas. These results are compatible with state-of-the-art CPT-based miniature atomic clocks exhibiting a short-term frequency instability of 2-3 × 10(-11) at τ = 1 s and few 10(-12) at τ = 10(4) s integration time.. PMID:23482148

  20. Electrical characterization of HgTe nanowires using conductive atomic force microscopy

    SciTech Connect

    Gundersen, P.; Kongshaug, K. O.; Selvig, E.; Haakenaasen, R.

    2010-12-01

    Self-organized HgTe nanowires grown by molecular beam epitaxy (MBE) have been characterized using conductive atomic force microscopy. As HgTe will degrade or evaporate at normal baking temperatures for electron beam lithography (EBL) resists, an alternative method was developed. Using low temperature optical lithography processes, large Au contacts were deposited on a sample covered with randomly oriented, lateral HgTe nanowires. Nanowires partly covered by the large electrodes were identified with a scanning electron microscope and then localized in the atomic force microscope (AFM). The conductive tip of the AFM was then used as a movable electrode to measure current-voltage curves at several locations on HgTe nanowires. The measurements revealed that polycrystalline nanowires had diffusive electron transport, with resistivities two orders of magnitude larger than that of an MBE-grown HgTe film. The difference can be explained by scattering at the rough surface walls and at the grain boundaries in the wires. The method can be a solution when EBL is not available or requires too high temperature, or when measurements at several positions along a wire are required.

  1. Regional Scale Characterization of Soil Carbon Fractions with Pedometrics

    NASA Astrophysics Data System (ADS)

    Keskin, H.; Grunwald, S.; Myers, D. B.; Harris, W. G.

    2015-12-01

    Regional scale characterization of the spatial distribution of soil carbon (C) fractions can facilitate a better understanding of the lability and recalcitrance of C across diverse land uses, soils, and climatic gradients. While C lability is associated with decomposition and transport processes in soils in, the stable portion of soil C persists in soil for decades to millennia. To better understand storage, flux and processes of soil C from across the soil-landscape continuum, we upscaled different fractions of soil C. Recalcitrant carbon (RC), hydrolysable carbon (HC) and total carbon (TC) were derived from the topsoil (0-20 cm) at 1,014 georeferenced sites in Florida (~150 000 km2). These were identified using a random-stratified sampling design with landuse-soil suborders strata. The Boruta method was employed for identifying all-relevant variables from the available 327 soil-environmental variables in order to develop the most parsimonious model for TC, RC and HC. We compared eight methods: Classification and Regression Tree (CaRT), Bagged Regression Tree (BaRT), Boosted Regression Tree (BoRT), Random Forest (RF), Support Vector Machine (SVM), Partial Least Square Regression (PLSR), Regression Kriging (RK), and Ordinary Kriging (OK). The accuracy of each method was assessed from 304 randomly chosen samples that were used for validation. Overall, 36, 20 and 25 variables stood out as all-relevant to TC, RC and HC, respectively. We predicted TC with a mean of 4.89 kg m-2 and standard error of 3.71 kg m-2. The prediction performance based on the ratio of prediction error to inter-quartile range in order of accuracy for TC was as follows: RF>BoRT>BaRT>SVM>PLSR>RK>CART>OK; however, BoRT outperformed RF for RC and HC, and the remaining order was identical for RC and HC. The best models, explained 71.6, 73.2, and 32.9 % of the total variation for TC, RC and HC, respectively. No residual spatial autocorrelation was left among the evaluated models. This indicates that

  2. Mode-synthesizing atomic force microscopy for volume characterization of mixed metal nanoparticles.

    PubMed

    Vitry, P; Bourillot, E; Tétard, L; Plassard, C; Lacroute, Y; Lesniewska, E

    2016-09-01

    Atomic force microscopy (AFM) and other techniques derived from AFM have revolutionized the understanding of materials and biology at the nanoscale, but mostly provide surface properties. The observation of subsurface nanoscale features and properties remains a great challenge in nanometrology. The operating principle of the mode-synthesizing AFM (MSAFM) is based on the interaction of two ultrasonic waves, one launched by the AFM probe fp , a second launched by the sample fs , and their resulting nonlinear frequency mixing. Recent developments highlighted the need for quantitative correlation between the role of the frequency actuation of the probe fp and the sample fs . Here we present the great potential of MSAFM for advanced volume characterization of metallic nanoparticles presenting a multilayered structure composed of a nickel core surrounded by a gold envelope. PMID:27018572

  3. Characterization of a thermoset-thermoplastic interphase using the atomic force microscope

    SciTech Connect

    Gruber, N.D.; Lesko, J.J.; Harris, L.A.

    1996-12-31

    Recent investigators have shown that the performance of polymer matrix composites can be significantly enhanced by using fibers sized with a thermoplastic polymer. This increase in performance is a result of the sizing material interacting with the matrix resin to form an interphase: a region possessing a gradient in properties different from the sizing material and the matrix resin. Although the influence of the sizing (interphase) on laminate properties has been well documented, quantitative information regarding interphase properties is absent. In this study, {open_quotes}model{close_quotes} composites consisting of polyurethane sized carbon fibers embedded in a vinyl ester matrix were fabricated to characterize the interphase. The atomic force microscope was used to identify the interphase region in these {open_quotes}model{close_quotes} composites.

  4. Characterization of atomic and molecular impurity sources and transport at the tokamak edge

    SciTech Connect

    Klepper, C.C.; Hogan, J.T.; Hess, W.R.; Guilhem, D.

    1993-12-31

    The characterization of impurity sources in the tokamak edge is challenging because of the highly localized nature of impurity generation. Detailed, spatially resolved, diagnostic information is needed, and three-dimensional (3-D) modeling is required for interpretation. There is also a need for a more extensive atomic and molecular data base for the conditions encountered in this region. The availability of new measurements of photon efficiencies for some relevant hydrocarbon molecules for plasma conditions typical for the tokamak edge and the development of a 3-D Monte Carlo impurities code have enabled the successful modeling of spatially resolved measurements in the vicinity of the pump limiter neutralizer plate and near the inner wall of Tore Supra.

  5. Band Offset Characterization of the Atomic Layer Deposited Aluminum Oxide on m-Plane Indium Nitride

    NASA Astrophysics Data System (ADS)

    Jia, Ye; Wallace, Joshua S.; Qin, Yueling; Gardella, Joseph A.; Dabiran, Amir M.; Singisetti, Uttam

    2016-04-01

    In this letter, we report the band offset characterization of the atomic layer deposited aluminum oxide on non-polar m-plane indium nitride grown by plasma-assisted molecular beam epitaxy by using x-ray photoelectron spectroscopy. The valence band offset between aluminum oxide and m-plane indium nitride was determined to be 2.83 eV. The Fermi level of indium nitride was 0.63 eV above valence band maximum, indicated a reduced band bending in comparison to polar indium nitride. The band gap of aluminum oxide was found to be to 6.7 eV, which gave a conduction band offset of 3.17 eV.

  6. Atomic-scale electronic structure of the cuprate d-symmetry form factor density wave state

    NASA Astrophysics Data System (ADS)

    Hamidian, M. H.; Edkins, S. D.; Kim, Chung Koo; Davis, J. C.; MacKenzie, A. P.; Eisaki, H.; Uchida, S.; Lawler, M. J.; Kim, E.-A.; Sachdev, S.; Fujita, K.

    2016-02-01

    Research on high-temperature superconducting cuprates is at present focused on identifying the relationship between the classic `pseudogap’ phenomenon and the more recently investigated density wave state. This state is generally characterized by a wavevector Q parallel to the planar Cu-O-Cu bonds along with a predominantly d-symmetry form factor (dFF-DW). To identify the microscopic mechanism giving rise to this state, one must identify the momentum-space states contributing to the dFF-DW spectral weight, determine their particle-hole phase relationship about the Fermi energy, establish whether they exhibit a characteristic energy gap, and understand the evolution of all these phenomena throughout the phase diagram. Here we use energy-resolved sublattice visualization of electronic structure and reveal that the characteristic energy of the dFF-DW modulations is actually the `pseudogap’ energy Δ1. Moreover, we demonstrate that the dFF-DW modulations at E = -Δ1 (filled states) occur with relative phase π compared to those at E = Δ1 (empty states). Finally, we show that the conventionally defined dFF-DW Q corresponds to scattering between the `hot frontier’ regions of momentum-space beyond which Bogoliubov quasiparticles cease to exist. These data indicate that the cuprate dFF-DW state involves particle-hole interactions focused at the pseudogap energy scale and between the four pairs of `hot frontier’ regions in momentum space where the pseudogap opens.

  7. Large-Scale Atomistic Simulations of Solid State Materials -- Modeling Many Millions of Atoms on Parallel Computers

    NASA Astrophysics Data System (ADS)

    Vashishta, Priya

    2000-03-01

    Structural and dynamical correlations including crack propagation and fracture in nanophase materials, atomic level stresses in nanopixels, nanoindentation in crystalline and amorphous materials, and dynamics of oxidation in metallic nanoparticles will be discussed using large-scale atomistic simulations. Multiresolution molecular-dynamics (MRMD) approach for multimillion atom simulations has been used to carry out the 10-100 million atom simulations on a variety of parallel computer architectures including Cray T3E, SGI Origin, IBM SP, and large workstation clusters. Issues related to matching of length scales to carry out seamless simulations of electronic, atomic and continuum degrees of freedom will also be briefly discussed. Research presented in this talk is carried out in collaboration with Martina E. Bachlechner, Timothy Campbell, Ingvar Ebbsjo, Rajiv K. Kalia, Hideaki Kikuchi, Sanjay Kodiyalam, Elefterios Lidorikis, Anupam Madhukar, Aiichiro Nakano, Shuji Ogata, Subhash Saini, Fuyuki Shimojo, and Phillip Walsh. Research supported by the US DOE, NSF, AFOSR, ARO, USC-LSU MURI (DARPA & AFOSR), NASA, and LEQSF

  8. Atomic-scale structure evolution in a quasi-equilibrated electrochemical process of electrode materials for rechargeable batteries.

    PubMed

    Gu, Lin; Xiao, Dongdong; Hu, Yong-Sheng; Li, Hong; Ikuhara, Yuichi

    2015-04-01

    Lithium-ion batteries have proven to be extremely attractive candidates for applications in portable electronics, electric vehicles, and smart grid in terms of energy density, power density, and service life. Further performance optimization to satisfy ever-increasing demands on energy storage of such applications is highly desired. In most of cases, the kinetics and stability of electrode materials are strongly correlated to the transport and storage behaviors of lithium ions in the lattice of the host. Therefore, information about structural evolution of electrode materials at an atomic scale is always helpful to explain the electrochemical performances of batteries at a macroscale. The annular-bright-field (ABF) imaging in aberration-corrected scanning transmission electron microscopy (STEM) allows simultaneous imaging of light and heavy elements, providing an unprecedented opportunity to probe the nearly equilibrated local structure of electrode materials after electrochemical cycling at atomic resolution. Recent progress toward unraveling the atomic-scale structure of selected electrode materials with different charge and/or discharge state to extend the current understanding of electrochemical reaction mechanism with the ABF and high angle annular dark field STEM imaging is presented here. Future research on the relationship between atomic-level structure evolution and microscopic reaction mechanisms of electrode materials for rechargeable batteries is envisaged. PMID:25677246

  9. Counter-intuitive experimental evidence on the initiation of radical crack in ceramic thin films at the atomic scale

    SciTech Connect

    Zhuang, Chunqiang Li, Zhipeng; Lin, Songsheng

    2015-10-15

    The basic issue related to radial crack in ceramic thin films has received considerable attention due to the fact that the radial crack plays an important role in evaluating the toughness properties of ceramic materials. In this work, an atomic-scale new experimental evidence is clearly presented to reveal the counter-intuitive initiation, the nucleation and the propagation mechanism of the radial crack in Al-Cr-N ceramic thin films.

  10. Counter-intuitive experimental evidence on the initiation of radical crack in ceramic thin films at the atomic scale

    NASA Astrophysics Data System (ADS)

    Zhuang, Chunqiang; Li, Zhipeng; Lin, Songsheng

    2015-10-01

    The basic issue related to radial crack in ceramic thin films has received considerable attention due to the fact that the radial crack plays an important role in evaluating the toughness properties of ceramic materials. In this work, an atomic-scale new experimental evidence is clearly presented to reveal the counter-intuitive initiation, the nucleation and the propagation mechanism of the radial crack in Al-Cr-N ceramic thin films.

  11. Single-mode vertical-cavity surface emitting lasers for {sup 87}Rb-based chip-scale atomic clock

    SciTech Connect

    Derebezov, I. A. Haisler, V. A.; Bakarov, A. K.; Kalagin, A. K.; Toropov, A. I.; Kachanova, M. M.; Gavrilova, T. A.; Semenova, O. I.; Tretyakov, D. B.; Beterov, I. I.; Entin, V. M.; Ryabtsev, I. I.

    2010-11-15

    The results of numerical simulation and study of lasing characteristics of semiconductor verticalcavity surface-emitting lasers based on Al{sub x}Ga{sub 1-x}As alloys are presented. Lasers exhibit stable single-mode lasing at a wavelength of 795 nm at low operating currents {approx}1.5 mA and an output power of 350 {mu}W, which offers prospects of their applications in next-generation chip-scale atomic clocks

  12. Atomic-scale observation of parallel development of super elasticity and reversible plasticity in GaAs nanowires

    SciTech Connect

    Bao, Peite; Du, Sichao; Zheng, Rongkun; Wang, Yanbo; Liao, Xiaozhou; Cui, Xiangyuan; Yen, Hung-Wei; Kong Yeoh, Wai; Ringer, Simon P.; Gao, Qiang; Hoe Tan, H.; Jagadish, Chennupati; Liu, Hongwei; Zou, Jin

    2014-01-13

    We report the atomic-scale observation of parallel development of super elasticity and reversible dislocation-based plasticity from an early stage of bending deformation until fracture in GaAs nanowires. While this phenomenon is in sharp contrast to the textbook knowledge, it is expected to occur widely in nanostructures. This work indicates that the super recoverable deformation in nanomaterials is not simple elastic or reversible plastic deformation in nature, but the coupling of both.

  13. Scaling properties of composite information measures and shape complexity for hydrogenic atoms in parallel magnetic and electric fields

    NASA Astrophysics Data System (ADS)

    González-Férez, R.; Dehesa, J. S.; Patil, S. H.; Sen, K. D.

    2009-12-01

    The scaling properties of various composite information-theoretic measures (Shannon and Rényi entropy sums, Fisher and Onicescu information products, Tsallis entropy ratio, Fisher-Shannon product and shape complexity) are studied in position and momentum spaces for the non-relativistic hydrogenic atoms in the presence of parallel magnetic and electric fields. Such measures are found to be invariant at the fixed values of the scaling parameters given by s1={Bħ3(4}/{Z2m2e} and s2={Fħ4(4}/{Z3em2}. Numerical results which support the validity of the scaling properties are shown by choosing the representative example of the position space shape complexity. Physical significance of the resulting scaling behavior is discussed.

  14. Coupling laser ablation and atomic fluorescence spectrophotometry: an example using mercury analysis of small sections of fish scales.

    PubMed

    Beaudin, Luc; Johannessen, Sophia C; Macdonald, Robie W

    2010-11-01

    Mercury is a toxic element that exchanges among air, water, and sediments and biomagnifies into high trophic level organisms. Here, we present a novel combination of laser ablation with relatively low-cost cold vapor atomic fluorescence spectrophotometry to analyze Hg vaporized from targeted patches of fish scale 300-500 μm square. This method permits the analysis of multiple samples from the same scale, which is useful, because fish scale growth rings may provide an archive from which spatial and temporal trends in environmental Hg can be inferred at fine resolution. The detection limit of the method is 1.5 pg Hg, with a precision of 0.1 pg/μL. Developed using fish scales, the method could be adapted to other media, such as baleen, shells, nails, hair, teeth, wood and, possibly, varved sediments. PMID:20942426

  15. Shock wave propagation and spall failure in single crystal Mg at atomic scales

    NASA Astrophysics Data System (ADS)

    Agarwal, Garvit; Dongare, Avinash M.

    2016-04-01

    Large scale molecular dynamics (MD) simulations are carried out to investigate the wave propagation and failure behavior of single crystal Mg under shock loading conditions. The embedded atom method interatomic potential, used to model the Mg systems, is first validated by comparing the predicted Hugoniot behavior with that observed using experiments. The first simulations are carried out to investigate the effect of loading orientation on the wave propagation and failure behavior by shock loading the system along the [0001] direction (c-axis) and the [ 10 1 ¯ 0 ] direction using a piston velocity of 1500 m/s. The spall strength (peak tensile pressure prior to failure) is predicted to be higher for loading along the [ 10 1 ¯ 0 ] direction than that predicted for loading along the [0001] direction. To investigate the effect of shock pressure on the failure behavior and spall strength of the metal, the MD simulations are carried out using piston velocities of 500 m/s, 1000 m/s, 1500 m/s, and 2000 m/s for loading along the c-axis. The results indicate that the higher piston velocities result in higher shock pressures, and the predicted values for the spall strength decrease with an increase in the shock pressure. In addition, the simulations reveal that the various piston velocities result in variations in the interactions between the reflected waves and the tail of the pressure waves and, hence, variations in the failure behavior. In addition, MD simulations are also carried out to investigate the effect of temperature on the wave propagation behavior and spall strength by equilibrating the initial system at temperatures of 300 K, 600 K, and 800 K prior to shock loading simulations using a piston velocity of 1000 m/s. The results suggest a decrease in spall strength of the single crystal metal with an increase in the initial temperature of the system. The strain rates generated, the evolution of temperature, the variations in the wave interactions, and the spall

  16. Nanopatterning and Characterization of Inorganic Films Grown by Atomic Layer Deposition on Silicon and Graphene Substrates

    NASA Astrophysics Data System (ADS)

    Alaboson, Justice M. P.

    The research presented in this dissertation examines the incorporation, nanopatterning and characterization of atomic layer deposited (ALD) films on existing and new materials, motivated by relevance to current Si microelectronics technology and to inform future efforts beyond Si. ALD provides two key benefits. First, the atomic monolayer precision and conformal nature of ALD growth provides an ease of integration with non-planar and complex substrates, and architectures, which is found to be increasingly relevant to microelectronics and nanotechnology in general. In addition, surface templating permits spatially selective ALD growth, enabling three-dimensional surface engineering of materials. Surface templating strategies relying on atomic force microscope (AFM) nanopatterning and self-assembled monolayers are investigated. Control over ALD growth was first demonstrated on Si by tuning the surface hydroxyl concentration via hydroxylation, hydrogenation, and alkylation with organic self-assembled monolayers. The differences in ALD nucleation on these surfaces were exploited to achieve selective ALD by spatially defining hydroxyl regions via AFM field induced oxidation. Graphene, though promising as an electronic material, is highly hydrophobic and inert. Control over surface chemistry and lithographic engineering of graphene is therefore crucial for incorporation with complementary electronic materials. First, surface modification of graphene was demonstrated with conductive AFM (cAFM) nanopatterning. cAFM nanopatterning locally oxidizes epitaxial graphene, with the oxidation kinetics dependent on the surface, interface, and bulk structure of epitaxial graphene. This surface functionalization by cAFM nanopatterning enabled the selective growth of ALD ZnO. Next, non-covalent organic self- assembled monolayers was used to seed the growth of ALD high- k dielectric films on graphene, an important challenge to the realization of graphene-based field effect transistors

  17. Extraction and characterization of gelatin biopolymer from black tilapia (Oreochromis mossambicus) scales

    SciTech Connect

    Sockalingam, K. Abdullah, H. Z.

    2015-07-22

    Black tilapia (Oreochromis mossambicus) fish wastes (scales) were evaluated for its suitability as sources of gelatin. Scales were subjected to acid treatment for demineralization before it undergoes thermal extraction process. The raw scales were characterized via Scanning Electron Microscopy (SEM), which demarcated the cycloid pattern of the scales. SEM images also reveal the presence of collagen fiber in the fish scale. The black tilapia fish scales yields 11.88 % of gelatin, indicating the possibility of this fish species as sources of gelatin. Further characterizations were done on both raw scale and extracted gelatin through Fourier Transform Infrared Spectroscopy (FTIR) and proximate analysis. The scale gelatin shows high protein content (86.9 %) with low moisture (8.2 %) and ash (1.4 %). This further proves the effectiveness of the demineralization and extraction method used. The black tilapia fish scale is found to be a prospective source of gelatin with good chemical and functional properties.

  18. Extraction and characterization of gelatin biopolymer from black tilapia (Oreochromis mossambicus) scales

    NASA Astrophysics Data System (ADS)

    Sockalingam, K.; Abdullah, H. Z.

    2015-07-01

    Black tilapia (Oreochromis mossambicus) fish wastes (scales) were evaluated for its suitability as sources of gelatin. Scales were subjected to acid treatment for demineralization before it undergoes thermal extraction process. The raw scales were characterized via Scanning Electron Microscopy (SEM), which demarcated the cycloid pattern of the scales. SEM images also reveal the presence of collagen fiber in the fish scale. The black tilapia fish scales yields 11.88 % of gelatin, indicating the possibility of this fish species as sources of gelatin. Further characterizations were done on both raw scale and extracted gelatin through Fourier Transform Infrared Spectroscopy (FTIR) and proximate analysis. The scale gelatin shows high protein content (86.9 %) with low moisture (8.2 %) and ash (1.4 %). This further proves the effectiveness of the demineralization and extraction method used. The black tilapia fish scale is found to be a prospective source of gelatin with good chemical and functional properties.

  19. Atomic-scale control of TiO6 octahedra through solution chemistry towards giant dielectric response

    PubMed Central

    Hu, Wanbiao; Li, Liping; Li, Guangshe; Liu, Yun; Withers, Ray L.

    2014-01-01

    The structures of many important functional oxides contain networks of metal-oxygen polyhedral units i.e. MOn. The correlation between the configurations and connectivities of these MOn to properties is essentially important to be well established to conduct the design, synthesis and application of new MOn-based functional materials. In this paper, we report on an atomic-scale solution-chemistry approach that for the first time enables TiO6 octahedral network control starting from metastable brookite TiO2 through simultaneously tuning pH values and interfering ions (Fe3+, Sc3+, and Sm3+). The relationship between solution chemistry and the resultant configuration/connectivity of TiO6 octahedra in TiO2 and lepidocrocite titanate is mapped out. Apart from differing crystalline phases and morphologies, atomic-scale TiO6 octahedral control also endows numerous defect dipoles for giant dielectric responses. The structural and property evolutions are well interpreted by the associated H+/OH− species in solution and/or defect states associated with Fe3+ occupation within TiO6 octahedra. This work therefore provides fundamental new insights into controlling TiO6 octahedral arrangement essential for atomic-scale structure-property design. PMID:25301286

  20. Characterization of scale-dependent dispersivity in fractured formations through a divergent flow tracer test.

    PubMed

    Sharifi Haddad, Amin; Hassanzadeh, Hassan; Abedi, Jalal; Chen, Zhangxin; Ware, Antony

    2015-04-01

    Scale-dependency of dispersivity has been reported from field tracer tests. We present a simple methodology for characterization of dispersivity as a linear function of scale around an injection well using divergent flow tracer test data conducted in fractured formations. Results show that the slope of this linear dispersivity function can be estimated using tracer concentration measurements in a monitoring well. The characterized dispersivity function has applications in modeling of field-scale transport processes in fractured formations. PMID:24660811

  1. Chemical and microstructural characterization of thermally grown alumina scales

    SciTech Connect

    Natesan, K.; Richier, C.; Veal, B.W.

    1995-09-01

    An experimental program has been initiated to evaluate the chemical, microstructural, and mechanical integrity of thermally grown oxide scales to establish requirements for improved corrosion performance in terms of composition, structure, and properties. Iron aluminides of several compositions were selected for the study. Oxidation studies were conducted in air and oxygen environments at 1000{degrees}C. The results showed that the scaling kinetics followed a parabolic rate law but that the rates in early stages of oxidation were significantly greater than in later stages; the difference could be attributed to the presence of fast-growing transient iron oxides in the layer during the early stages. Further, scale failure occurred via gross spallation, scale cracking, and nodule formation and was influenced by alloy composition. Auger electron spectroscopy of Ar-exposed specimens of ternary Fe-Cr-Al alloy showed sulfur on the gas/scale side of the interface; the sulfur decreased as the exposure time increased. Raman spectroscopy and ruby fluorescence were used to examine the scale development as a function of oxidation temperature. Ruby-line shift is used to examine phase transformations in alumina and to calculate compressive strains in thermally grown scales.

  2. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries

    NASA Astrophysics Data System (ADS)

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han

    2016-05-01

    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g-1) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li+ transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance.In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys

  3. Transformation twinning of Ni–Mn–Ga characterized with temperature-controlled atomic force microscopy

    PubMed Central

    Reinhold, Matthew; Watson, Chad; Knowlton, William B.; Müllner, Peter

    2010-01-01

    The magnetomechanical properties of ferromagnetic shape memory alloy Ni–Mn–Ga single crystals depend strongly on the twin microstructure, which can be modified through thermomagnetomechanical training. Atomic force microscopy (AFM) and magnetic force microscopy (MFM) were used to characterize the evolution of twin microstructures during thermomechanical training of a Ni–Mn–Ga single crystal. Experiments were performed in the martensite phase at 25 °C and in the austenite phase at 55 °C. Two distinct twinning surface reliefs were observed at room temperature. At elevated temperature (55 °C), the surface relief of one twinning mode disappeared while the other relief remained unchanged. When cooled back to 25 °C, the twin surface relief recovered. The relief persisting at elevated temperature specifies the positions of twin boundaries that were present when the sample was polished prior to surface characterization. AFM and MFM following thermomechanical treatment provide a nondestructive method to identify the crystallographic orientation of each twin and of each twin boundary plane. Temperature dependent AFM and MFM experiments reveal the twinning history thereby establishing the technique as a unique predictive tool for revealing the path of the martensitic and reverse transformations of magnetic shape memory alloys. PMID:20589105

  4. Analysis of atomic force microscopy data for surface characterization using fuzzy logic

    SciTech Connect

    Al-Mousa, Amjed; Niemann, Darrell L.; Niemann, Devin J.; Gunther, Norman G.; Rahman, Mahmud

    2011-07-15

    In this paper we present a methodology to characterize surface nanostructures of thin films. The methodology identifies and isolates nanostructures using Atomic Force Microscopy (AFM) data and extracts quantitative information, such as their size and shape. The fuzzy logic based methodology relies on a Fuzzy Inference Engine (FIE) to classify the data points as being top, bottom, uphill, or downhill. The resulting data sets are then further processed to extract quantitative information about the nanostructures. In the present work we introduce a mechanism which can consistently distinguish crowded surfaces from those with sparsely distributed structures and present an omni-directional search technique to improve the structural recognition accuracy. In order to demonstrate the effectiveness of our approach we present a case study which uses our approach to quantitatively identify particle sizes of two specimens each with a unique gold nanoparticle size distribution. - Research Highlights: {yields} A Fuzzy logic analysis technique capable of characterizing AFM images of thin films. {yields} The technique is applicable to different surfaces regardless of their densities. {yields} Fuzzy logic technique does not require manual adjustment of the algorithm parameters. {yields} The technique can quantitatively capture differences between surfaces. {yields} This technique yields more realistic structure boundaries compared to other methods.

  5. Characterizing entanglement of an artificial atom and a cavity cat state with Bell's inequality.

    PubMed

    Vlastakis, Brian; Petrenko, Andrei; Ofek, Nissim; Sun, Luyan; Leghtas, Zaki; Sliwa, Katrina; Liu, Yehan; Hatridge, Michael; Blumoff, Jacob; Frunzio, Luigi; Mirrahimi, Mazyar; Jiang, Liang; Devoret, M H; Schoelkopf, R J

    2015-01-01

    The Schrodinger's cat thought experiment highlights the counterintuitive concept of entanglement in macroscopically distinguishable systems. The hallmark of entanglement is the detection of strong correlations between systems, most starkly demonstrated by the violation of a Bell inequality. No violation of a Bell inequality has been observed for a system entangled with a superposition of coherent states, known as a cat state. Here we use the Clauser-Horne-Shimony-Holt formulation of a Bell test to characterize entanglement between an artificial atom and a cat state, or a Bell-cat. Using superconducting circuits with high-fidelity measurements and real-time feedback, we detect correlations that surpass the classical maximum of the Bell inequality. We investigate the influence of decoherence with states up to 16 photons in size and characterize the system by introducing joint Wigner tomography. Such techniques demonstrate that information stored in superpositions of coherent states can be extracted efficiently, a crucial requirement for quantum computing with resonators. PMID:26611724

  6. Characterization of single- and two-qubit gates in a 2D neutral atom qubit array

    NASA Astrophysics Data System (ADS)

    Xia, Tian; Maller, Kara; Lichtman, Martin; Piotrowicz, Michal; Carr, Alex; Isenhower, Larry; Saffman, Mark

    2015-05-01

    We have developed a 2D array of optically trapped single atom qubits for quantum computation experiments. We characterize single qubit Clifford gate operations with randomized benchmarking achieving global and site selected gates with fidelities close to fault tolerance thresholds for quantum computation. An average fidelity of 0.9983, limited by the qubit T2 coherence time, is measured for global microwave driven gates applied to a 49 qubit array. Single site gates are implemented with a focused laser beam to Stark shift the microwaves into resonance at a selected site. At Stark selected single sites we observe fidelities of 0.9923 and an average spin flip crosstalk error at other sites of 0.002. A two-qubit Rydberg blockade interaction provides a CNOT gate which is used to create entangled Bell pairs. The fidelity is characterized with parity oscillation measurements. The influence of two-photon Stark shifts on the gate matrix and fidelity is studied. We show how to select excitation parameters to suppress the ground-Rydberg differential Stark shift. Work supported by the IARPA MQCO program and ARO.

  7. Nanoscale Surface Characterization of Human Erythrocytes by Atomic Force Microscopy: A Critical Review.

    PubMed

    Mukherjee, Rashmi; Saha, Monjoy; Routray, Aurobinda; Chakraborty, Chandan

    2015-09-01

    Erythrocytes (red blood cells, RBCs), the most common type of blood cells in humans are well known for their ability in transporting oxygen to the whole body through hemoglobin. Alterations in their membrane skeletal proteins modify shape and mechanical properties resulting in several diseases. Atomic force microscopy (AFM), a new emerging technique allows non-invasive imaging of cell, its membrane and characterization of surface roughness at micrometer/nanometer resolution with minimal sample preparation. AFM imaging provides direct measurement of single cell morphology, its alteration and quantitative data on surface properties. Hence, AFM studies of human RBCs have picked up pace in the last decade. The aim of this paper is to review the various applications of AFM for characterization of human RBCs topology. AFM has been used for studying surface characteristics like nanostructure of membranes, cytoskeleton, microstructure, fluidity, vascular endothelium, etc., of human RBCs. Various modes of AFM imaging has been used to measure surface properties like stiffness, roughness, and elasticity. Topological alterations of erythrocytes in response to different pathological conditions have also been investigated by AFM. Thus, AFM-based studies and application of image processing techniques can effectively provide detailed insights about the morphology and membrane properties of human erythrocytes at nanoscale. PMID:25935044

  8. Characterizing entanglement of an artificial atom and a cavity cat state with Bell's inequality

    PubMed Central

    Vlastakis, Brian; Petrenko, Andrei; Ofek, Nissim; Sun, Luyan; Leghtas, Zaki; Sliwa, Katrina; Liu, Yehan; Hatridge, Michael; Blumoff, Jacob; Frunzio, Luigi; Mirrahimi, Mazyar; Jiang, Liang; Devoret, M. H.; Schoelkopf, R. J.

    2015-01-01

    The Schrodinger's cat thought experiment highlights the counterintuitive concept of entanglement in macroscopically distinguishable systems. The hallmark of entanglement is the detection of strong correlations between systems, most starkly demonstrated by the violation of a Bell inequality. No violation of a Bell inequality has been observed for a system entangled with a superposition of coherent states, known as a cat state. Here we use the Clauser–Horne–Shimony–Holt formulation of a Bell test to characterize entanglement between an artificial atom and a cat state, or a Bell-cat. Using superconducting circuits with high-fidelity measurements and real-time feedback, we detect correlations that surpass the classical maximum of the Bell inequality. We investigate the influence of decoherence with states up to 16 photons in size and characterize the system by introducing joint Wigner tomography. Such techniques demonstrate that information stored in superpositions of coherent states can be extracted efficiently, a crucial requirement for quantum computing with resonators. PMID:26611724

  9. Characterization of fiber-forming peptides and proteins by means of atomic force microscopy.

    PubMed

    Creasey, Rhiannon G; Gibson, Christopher T; Voelcker, Nicolas H

    2012-05-01

    The atomic force microscope (AFM) is widely used in biological sciences due to its ability to perform imaging experiments at high resolution in a physiological environment, without special sample preparation such as fixation or staining. AFM is unique, in that it allows single molecule information of mechanical properties and molecular recognition to be gathered. This review sets out to identify methodological applications of AFM for characterization of fiber-forming proteins and peptides. The basics of AFM operation are detailed, with in-depth information for any life scientist to get a grasp on AFM capabilities. It also briefly describes antibody recognition imaging and mapping of nanomechanical properties on biological samples. Subsequently, examples of AFM application to fiber-forming natural proteins, and fiber-forming synthetic peptides are given. Here, AFM is used primarily for structural characterization of fibers in combination with other techniques, such as circular dichroism and fluorescence spectroscopy. More recent developments in antibody recognition imaging to identify constituents of protein fibers formed in human disease are explored. This review, as a whole, seeks to encourage the life scientists dealing with protein aggregation phenomena to consider AFM as a part of their research toolkit, by highlighting the manifold capabilities of this technique. PMID:22612782

  10. Mössbauer spectroscopy and the structure of interfaces on the atomic scale in metallic nanosystems

    NASA Astrophysics Data System (ADS)

    Uzdin, V. M.

    2007-10-01

    A microscopic model of the formation of an alloy on the interface has been constructed, which takes into account the exchange of atoms with the substrate atoms and the “floating up” of the latter into the upper layers in the process of epitaxial growth. The self-consistent calculations of atomic magnetic moments of spatially inhomogeneous structures obtained in this case are used for the interpretation of data of Mössbauer spectroscopy. The proposed scenario of mixing leads to the appearance of a preferred direction in the sample and the asymmetry of interfaces in the direction of epitaxial growth. In the multilayer M 1/ M 2 ( M 1,2 = Fe, Cr, V, Sn, or Ag) systems, this asymmetry makes it possible to understand the difference in the magnetic behavior of M 1-on M 2 and M 2-on- M 1 interfaces which has been observed experimentally. The correlation between the calculated distributions of magnetic moments and the measured distributions of hyperfine fields at iron atoms confirms the assumption about their proportionality for a broad class of metallic multilayer systems. However, a linear decrease of hyperfine fields at the 57Fe nuclei with increasing number of impurity atoms among the nearest and next-nearest neighbors is not confirmed for Fe/Cr systems, although is correct in Fe/V superlattices. In the Fe/Cr multilayer systems, the experimentally measured value of magnetoresistance grows with increasing fraction of the “floated up” atoms of 57Fe. Thus, it is the bulk scattering by impurity atoms that gives the basic contribution to the effect of giant magnetoresistance. The problem of the influence of mixing and adsorption of hydrogen in the vanadium layers on the state of the spin-density wave in V/Cr superlattices has been considered.

  11. Structural and chemical characterization of novel NixZn1-xGa2O4 nanocatalysts at atomic resolution

    NASA Astrophysics Data System (ADS)

    Xu, Qian; Wu, Zhaochun; Hong, Jinhua; Chang, Xiaofeng; Li, Xueji; Yan, Shicheng; Wang, Peng

    2015-10-01

    NixZn1-xGa2O4 has already been demonstrated as a noteworthy example of potentially useful catalytic properties such as NOx reduction. In our previous work, it was interesting to find out that the operating temperature of NiGa2O4 catalyst in NOx reduction can be tuned by simple chemical substitution of Ni2+ by Zn2+. It is believed that the mechanism behind such stoichiometry-dependence on operating temperature should be strongly correlated with microstructure, surface morphology as well as the local composition of the nanocatalysts. In the present investigation, NixZn1-xGa2O4 solid solution was synthesized via a hydrothermal ion-exchange reaction, using NaGaO2 and the corresponding acetic salts as the starting materials. By means of a state-of-the-art aberration corrected STEM and high resolution TEM, the structural and chemical characterization at the atomic scale on the NixZn1-xGa2O4 nanocatalyst was carried out, including the crystal structure, size, morphology, surface structure and local composition. It is found that the catalyst was solid solution and most possible exposed facets may be (1 1 1).

  12. Atomic-scale electronic structure of the cuprate d-symmetry form factor density wave state

    DOE PAGESBeta

    M. H. Hamidian; Kim, Chung Koo; Edkins, S. D.; Davis, J. C.; Mackenzie, A. P.; Eisaki, H.; Uchida, S.; Lawler, M. J.; Kim, E. -A.; Sachdev, S.; et al

    2015-10-26

    Research on high-temperature superconducting cuprates is at present focused on identifying the relationship between the classic ‘pseudogap’ phenomenon1, 2 and the more recently investigated density wave state3–13. This state is generally characterized by a wavevector Q parallel to the planar Cu–O–Cu bonds 4–13 along with a predominantly d-symmetry form factor 14–17 (dFF-DW). To identify the microscopic mechanism giving rise to this state 18–30, one must identify the momentum-space states contributing to the dFF-DW spectral weight, determine their particle–hole phase relationship about the Fermi energy, establish whether they exhibit a characteristic energy gap, and understand the evolution of all these phenomenamore » throughout the phase diagram. Here we use energy-resolved sublattice visualization14 of electronic structure and reveal that the characteristic energy of the dFF-DW modulations is actually the ‘pseudogap’ energy Δ1. Moreover, we demonstrate that the dFF-DW modulations at E = –Δ1 (filled states) occur with relative phase π compared to those at E = Δ1 (empty states). Lastly, we show that the conventionally defined dFF-DW Q corresponds to scattering between the ‘hot frontier’ regions of momentum-space beyond which Bogoliubov quasiparticles cease to exist30–32. These data indicate that the cuprate dFF-DW state involves particle–hole interactions focused at the pseudogap energy scale and between the four pairs of ‘hot frontier’ regions in momentum space where the pseudogap opens.« less

  13. Atomic-scale electronic structure of the cuprate d-symmetry form factor density wave state

    SciTech Connect

    M. H. Hamidian; Kim, Chung Koo; Edkins, S. D.; Davis, J. C.; Mackenzie, A. P.; Eisaki, H.; Uchida, S.; Lawler, M. J.; Kim, E. -A.; Sachdev, S.; Fujita, K.

    2015-10-26

    Research on high-temperature superconducting cuprates is at present focused on identifying the relationship between the classic ‘pseudogap’ phenomenon1, 2 and the more recently investigated density wave state3–13. This state is generally characterized by a wavevector Q parallel to the planar Cu–O–Cu bonds 4–13 along with a predominantly d-symmetry form factor 14–17 (dFF-DW). To identify the microscopic mechanism giving rise to this state 18–30, one must identify the momentum-space states contributing to the dFF-DW spectral weight, determine their particle–hole phase relationship about the Fermi energy, establish whether they exhibit a characteristic energy gap, and understand the evolution of all these phenomena throughout the phase diagram. Here we use energy-resolved sublattice visualization14 of electronic structure and reveal that the characteristic energy of the dFF-DW modulations is actually the ‘pseudogap’ energy Δ1. Moreover, we demonstrate that the dFF-DW modulations at E = –Δ1 (filled states) occur with relative phase π compared to those at E = Δ1 (empty states). Lastly, we show that the conventionally defined dFF-DW Q corresponds to scattering between the ‘hot frontier’ regions of momentum-space beyond which Bogoliubov quasiparticles cease to exist30–32. These data indicate that the cuprate dFF-DW state involves particle–hole interactions focused at the pseudogap energy scale and between the four pairs of ‘hot frontier’ regions in momentum space where the pseudogap opens.

  14. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries.

    PubMed

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han

    2016-06-01

    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g(-1)) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li(+) transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance. PMID:27189799

  15. Large scale combustion synthesis of single-walled carbon nanotubes and their characterization.

    PubMed

    Richter, Henning; Treska, Meri; Howard, Jack B; Wen, John Z; Thomasson, Sebastien B; Reading, Arthur A; Jardim, Paula M; Vander Sande, John B

    2008-11-01

    Since its invention in 1991, premixed combustion synthesis of fullerenic materials has been established as the major industrial process for manufacturing of these materials. Large-scale production of fullerenes such as C60, C70 and C84 has been implemented. More recently, combustion technology has been extended to the targeted synthesis of single-walled carbon nanotubes (SWCNT). Addition of catalyst precursor and operation at well-controlled fuel-rich but non-sooting conditions are required. Extensive parametric studies have allowed for the optimization of the formation of high-quality SWCNT. Purification techniques previously reported in the literature have been adjusted and used successfully for the nearly complete removal of metal and metal oxide. Material has been characterized using Raman spectroscopy, scanning (SEM) and transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), atomic force microscopy (AFM), X-ray diffraction (XRD), and thermogravimetric analysis (TGA). Correlations between process conditions and nanotube properties such as length have been established. Product reproducibility and process scalability of the combustion process have been demonstrated. Sample preparation was found to affect significantly the apparent characteristics of nanotubes as seen in electron microscopy images. PMID:19198347

  16. Characterizing the Pressure Smoothing Scale of the Intergalactic Medium

    NASA Astrophysics Data System (ADS)

    Kulkarni, Girish; Hennawi, Joseph F.; Oñorbe, Jose; Rorai, Alberto; Springel, Volker

    2015-10-01

    The thermal state of the intergalactic medium (IGM) at z < 6 constrains the nature and timing of cosmic reionization events, but its inference from the Lyα forest is degenerate with the 3D structure of the IGM on ˜100 kpc scales, where, analogous to the classical Jeans argument, the pressure of the T ≃ 104 K gas supports it against gravity. We simulate the IGM using smoothed particle hydrodynamics, and find that, at z < 6, the gas density power spectrum does not exhibit the expected filtering scale cutoff, because dense gas in collapsed halos dominates the small-scale power masking pressure smoothing effects. We introduce a new statistic, the real-space Lyα flux, Freal, which naturally suppresses dense gas, and is thus robust against the poorly understood physics of galaxy formation, revealing pressure smoothing in the diffuse IGM. The Freal power spectrum is accurately described by a simple fitting function with cutoff at λF, allowing us to rigorously quantify the pressure smoothing scale for the first time: we find λF = 79 kpc (comoving) at z = 3 for our fiducial thermal model. This statistic has the added advantage that it directly relates to observations of correlated Lyα forest absorption in close quasar pairs, recently proposed as a method to measure the pressure smoothing scale. Our results enable one to quantify the pressure smoothing scale in simulations, and ask meaningful questions about its dependence on reionization and thermal history. Accordingly, the standard description of the IGM in terms of the amplitude T0 and slope γ of the temperature-density relation T={T}0{(ρ /\\bar{ρ })}γ -1 should be augmented with a third pressure smoothing scale parameter λF.

  17. Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale

    NASA Astrophysics Data System (ADS)

    Chamberlain, Thomas W.; Meyer, Jannik C.; Biskupek, Johannes; Leschner, Jens; Santana, Adriano; Besley, Nicholas A.; Bichoutskaia, Elena; Kaiser, Ute; Khlobystov, Andrei N.

    2011-09-01

    Although the outer surface of single-walled carbon nanotubes (atomically thin cylinders of carbon) can be involved in a wide range of chemical reactions, it is generally thought that the interior surface of nanotubes is unreactive. In this study, we show that in the presence of catalytically active atoms of rhenium inserted into nanotubes, the nanotube sidewall can be engaged in chemical reactions from the inside. Aberration-corrected high-resolution transmission electron microscopy operated at 80 keV allows visualization of the formation of nanometre-sized hollow protrusions on the nanotube sidewall at the atomic level in real time at ambient temperature. Our direct observations and theoretical modelling demonstrate that the nanoprotrusions are formed in three stages: (i) metal-assisted deformation and rupture of the nanotube sidewall, (ii) the fast formation of a metastable asymmetric nanoprotrusion with an open edge and (iii) a slow symmetrization process that leads to a stable closed nanoprotrusion.

  18. Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale.

    PubMed

    Chamberlain, Thomas W; Meyer, Jannik C; Biskupek, Johannes; Leschner, Jens; Santana, Adriano; Besley, Nicholas A; Bichoutskaia, Elena; Kaiser, Ute; Khlobystov, Andrei N

    2011-09-01

    Although the outer surface of single-walled carbon nanotubes (atomically thin cylinders of carbon) can be involved in a wide range of chemical reactions, it is generally thought that the interior surface of nanotubes is unreactive. In this study, we show that in the presence of catalytically active atoms of rhenium inserted into nanotubes, the nanotube sidewall can be engaged in chemical reactions from the inside. Aberration-corrected high-resolution transmission electron microscopy operated at 80 keV allows visualization of the formation of nanometre-sized hollow protrusions on the nanotube sidewall at the atomic level in real time at ambient temperature. Our direct observations and theoretical modelling demonstrate that the nanoprotrusions are formed in three stages: (i) metal-assisted deformation and rupture of the nanotube sidewall, (ii) the fast formation of a metastable asymmetric nanoprotrusion with an open edge and (iii) a slow symmetrization process that leads to a stable closed nanoprotrusion. PMID:21860464

  19. Characterization of clay scales forming in Philippine geothermal wells

    SciTech Connect

    Reyes, A.G. ); Cardile, C.M. )

    1989-01-01

    Smectite scales occur in 24 out of the 36 blocked wells located in Tongonan, Palinpinon and Bacon-Manito. These comprise 2-85% of the well scales and form at depths of 33-2620 m, where measured and fluid inclusion temperatures are 40-320{sup 0}C. Most, however, occur below the production casing show where temperatures are {ge}230{sup 0}C, often at depths coinciding with aquifers. The clay scales are compositionally and structurally different from the bentonite used in drilling, which is essentially sodium-rich montmorillonite. The clay deposits are expanding, generally disordered, and combine the characteristics of a montmorillonite, saponite and vermiculite in terms of reaction to cationic exchange treatments, structure and composition. Six types of clay scales are identified, but the predominant one, comprising 60-100% of the clay deposits in a well, is Mg- and Fe-rich and referred to as a vermiculitic species. The crystallinity, degree of disorder, textures, optical characteristics, structure and relative amounts of structural Al, Mg and Fe vary with time, temperature and fluid composition, but not with depth and measured pressure. Despite its variance from bentonite characteristics, one of the dominant suggested mechanisms of clay scale formation uses the drilling mud in the well as a substrate, from which the Mg- and Fe-rich clay evolves.

  20. Second-harmonic generation from atomic-scale ABC-type laminate optical metamaterials (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Alloatti, Luca; Kieninger, Clemens M.; Frölich, Andreas M.; Lauermann, Matthias; Frenzel, Tobias; Köhnle, Kira; Freude, Wolfgang; Leuthold, Juerg; Koos, Christian; Wegener, Martin

    2015-09-01

    [invited] We introduce ABC laminate metamaterials composed of layers of three different dielectrics. Each layer has zero bulk second-order optical nonlinearity, yet centro-symmetry is broken locally at each inner interface. To achieve appreciable effective bulk metamaterial second-order nonlinear optical susceptibilities, we densely pack many inner surfaces to a stack of atomically thin layers grown by conformal atomic-layer deposition. For the ABC stack, centro-symmetry is also broken macroscopically. Our experimental results for excitation at around 800 nm wavelength indicate interesting application perspectives for frequency conversion or electro-optic modulation in silicon photonics.

  1. Characterizing the free and surface-coupled vibrations of heated-tip atomic force microscope cantilevers.

    PubMed

    Killgore, Jason P; Tung, Ryan C; Hurley, Donna C

    2014-08-29

    Combining heated-tip atomic force microscopy (HT-AFM) with quantitative methods for determining surface mechanical properties, such as contact resonance force microscopy, creates an avenue for nanoscale thermomechanical property characterization. For nanomechanical methods that employ an atomic force microscope cantilever's vibrational modes, it is essential to understand how the vibrations of the U-shaped HT-AFM cantilever differ from those of a more traditional rectangular lever, for which analytical techniques are better developed. Here we show, with a combination of finite element analysis (FEA) and experiments, that the HT-AFM cantilever exhibits many more readily-excited vibrational modes over typical AFM frequencies compared to a rectangular cantilever. The arms of U-shaped HT-AFM cantilevers exhibit two distinct forms of flexural vibrations that differ depending on whether the two arms are vibrating in-phase or out-of-phase with one another. The in-phase vibrations are qualitatively similar to flexural vibrations in rectangular cantilevers and generally show larger sensitivity to surface stiffness changes than the out-of-phase vibrations. Vibration types can be identified from their frequency and by considering vibration amplitudes in the horizontal and vertical channels of the AFM at different laser spot positions on the cantilever. For identifying contact resonance vibrational modes, we also consider the sensitivity of the resonant frequencies to a change in applied force and hence to tip-sample contact stiffness. Finally, we assess how existing analytical models can be used to accurately predict contact stiffness from contact-resonance HT-AFM results. A simple two-parameter Euler-Bernoulli beam model provided good agreement with FEA for in-phase modes up to a contact stiffness 500 times the cantilever spring constant. By providing insight into cantilever vibrations and exploring the potential of current analysis techniques, our results lay the groundwork

  2. The Characterization of Grade PCEA Recycle Graphite Pilot Scale Billets

    SciTech Connect

    Burchell, Timothy D; Pappano, Peter J

    2010-10-01

    Here we report the physical properties of a series specimens machined from pilot scale (~ 152 mm diameter x ~305 mm length) grade PCEA recycle billets manufactured by GrafTech. The pilot scale billets were processed with increasing amounts of (unirradiated) graphite (from 20% to 100%) introduced to the formulation with the goal of determining if large fractions of recycle graphite have a deleterious effect on properties. The properties determined include Bulk Density, Electrical Resistivity, Elastic (Young s) Modulus, and Coefficient of Thermal Expansion. Although property variations were observed to be correlated with the recycle fraction, the magnitude of the variations was noted to be small.

  3. Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

    SciTech Connect

    Chi, Miaofang; Wang, Chao; Lei, Yinkai; Wang, Guofeng; Li, Dongguo; More, Karren L.; Lupini, Andrew; Allard, Lawrence F.; Markovic, Nenad M.; Stamenkovic, Vojislav R.

    2015-11-18

    The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. Furthermore, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.

  4. Experimental atomic scale investigation of irradiation effects in CW 316SS and UFG-CW 316SS

    NASA Astrophysics Data System (ADS)

    Pareige, P.; Etienne, A.; Radiguet, B.

    2009-06-01

    Materials of the core internals of pressurized water reactor (austenitic stainless steels) are subject to neutron irradiation. To understand the ageing mechanisms associated with irradiation and propose life predictions of components or develop new materials, irradiation damage needs to be experimentally investigated. Atomic scale investigation of a neutron-irradiated CW316 SS with the laser pulsed atom probe gives a detailed description of the solute segregation in the austenitic grains. In order to understand the mechanism of solute segregation detected in the neutron-irradiated materials, ion irradiations were performed. These latest irradiations were realized on a CW 316SS as well as on a nanostructured CW 316SS. The study of irradiation effects in a nanograin material allows first, to easily analyse grain boundary segregation and second, to test the behaviour under irradiation of a new nanostructured material. The three aspects of this atomic scale investigation (neutron irradiation effect, model ion irradiation, new nanostructured CW 316 SS) are tackled in this paper.

  5. Elemental Anisotropic Growth and Atomic-Scale Structure of Shape-Controlled Octahedral Pt-Ni-Co Alloy Nanocatalysts.

    PubMed

    Arán-Ais, Rosa M; Dionigi, Fabio; Merzdorf, Thomas; Gocyla, Martin; Heggen, Marc; Dunin-Borkowski, Rafal E; Gliech, Manuel; Solla-Gullón, José; Herrero, Enrique; Feliu, Juan M; Strasser, Peter

    2015-11-11

    Multimetallic shape-controlled nanoparticles offer great opportunities to tune the activity, selectivity, and stability of electrocatalytic surface reactions. However, in many cases, our synthetic control over particle size, composition, and shape is limited requiring trial and error. Deeper atomic-scale insight in the particle formation process would enable more rational syntheses. Here we exemplify this using a family of trimetallic PtNiCo nanooctahedra obtained via a low-temperature, surfactant-free solvothermal synthesis. We analyze the competition between Ni and Co precursors under coreduction "one-step" conditions when the Ni reduction rates prevailed. To tune the Co reduction rate and final content, we develop a "two-step" route and track the evolution of the composition and morphology of the particles at the atomic scale. To achieve this, scanning transmission electron microscopy and energy dispersive X-ray elemental mapping techniques are used. We provide evidence of a heterogeneous element distribution caused by element-specific anisotropic growth and create octahedral nanoparticles with tailored atomic composition like Pt1.5M, PtM, and PtM1.5 (M = Ni + Co). These trimetallic electrocatalysts have been tested toward the oxygen reduction reaction (ORR), showing a greatly enhanced mass activity related to commercial Pt/C and less activity loss than binary PtNi and PtCo after 4000 potential cycles. PMID:26441293

  6. Scaling properties of the kinetic energy density of atoms - towards an orbital-free meta-GGA

    NASA Astrophysics Data System (ADS)

    Cancio, Antonio; Redd, Jeremy

    The scaling properties of atoms, combining periodicity with gradual increase in density, make a fruitful probe of relationships in density functional theory, and have driven advances in understanding the exchange and correlation energy. Although focus is normally upon the properties of integrated energies, insights can be generated from studying energy density functions as well. We visualize the behavior of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. The latter are potential variables for constructing orbital-free functionals for the KE and can be used for analyzing the electronic structure of atoms and molecules. We notice a striking fit of the KED within the core of any atom to a gradient expansion model using both the gradient and the Laplacian, but one different from that derived from first principles for a slowly-varying electron gas. Correlated with this feature, we notice unexpected structure to the KED near the nucleus that cannot be explained simply by the von Weizsacker model, as is often presumed. These unexpected features provide potential insights for developing better orbital-free meta-GGA models for the kinetic energy.

  7. Development of laser-plasma diagnostics using ultrafast atomic-scale dynamics. 96-ERD-046 final report

    SciTech Connect

    Bolton, P.R.; Kulander, K.C.; Boreham, B.W.

    1997-03-01

    Ultrashort laser pulse systems allow examination of intense, ultrafast laser-plasma interactions. More specifically, intense laser irradiation can induce short xuv/x-ray bursts from the surface of condensed phase targets. Ultrafast xuv/x-ray detection is needed to understand laser-plasma interactions in this dynamic regime. Support of the Stockpile Stewardship and Management Program requires this critical understanding. Our effort here has been to extend understanding of atomic-scale dynamics in such environments with the goal of developing next generation ultrafast xuv/x-ray diagnostics where the sensors will be the atoms and ions themselves and the time resolution will approach that of the induced atomic transitions ({approx} a few femtoseconds). Pivotal contributions to the rapidly developing field of highly nonperturbative interactions of ultrashort pulse lasers with atoms/ions have been made at this laboratory. In the visible/infrared wavelength regions the temporal and spectral content of ultrashort laser pulses are now reliably monitored within a single pulse using frequency resolved optical gating (FROG) which is based on rapid nonlinear optical processes such as the Kerr effect. New applications of this basic concept are still being developed. Corresponding detection for the xuv/x-ray wavelengths does not exist and is urgently needed in many laboratory programs. The FROG technique cannot be applied in the xuv/x-ray region. Current x-ray streak camera technology is limited to {approx}0.5 picosecond resolution.

  8. Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: Effects of particle surface disorder

    DOE PAGESBeta

    Briggs, Beverly D.; Bedford, Nicholas M.; Seifert, Soenke; Koerner, Hilmar; Ramezani-Dakhel, Hadi; Heinz, Hendrik; Naik, Rajesh R.; Frenkel, Anatoly I.; Knecht, Marc R.

    2015-07-23

    C–C coupling reactions are of great importance in the synthesis of numerous organic compounds, where Pd nanoparticle catalyzed systems represent new materials to efficiently drive these reactions. Despite their pervasive utility, the catalytic mechanism of these particle-based reactions remains highly contested. Herein we present evidence of an atom leaching mechanism for Stille coupling under aqueous conditions using peptide-capped Pd nanoparticles. EXAFS analysis revealed Pd coordination changes in the nanoparticle consistent with Pd atom abstraction, where sizing analysis by SAXS confirmed particle size changes associated with a leaching process. It is likely that recently discovered highly disordered surface Pd atoms aremore » the favored catalytic active sites and are leached during oxidative addition, resulting in smaller particles. Thus, probing the mechanism of nanoparticle-driven C–C coupling reactions through structural analyses provides fundamental information concerning these active sites and their reactivity at the atomic-scale, which can be used to improve catalytic performance to meet important sustainability goals.« less

  9. Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: Effects of particle surface disorder

    SciTech Connect

    Briggs, Beverly D.; Bedford, Nicholas M.; Seifert, Soenke; Koerner, Hilmar; Ramezani-Dakhel, Hadi; Heinz, Hendrik; Naik, Rajesh R.; Frenkel, Anatoly I.; Knecht, Marc R.

    2015-07-23

    C–C coupling reactions are of great importance in the synthesis of numerous organic compounds, where Pd nanoparticle catalyzed systems represent new materials to efficiently drive these reactions. Despite their pervasive utility, the catalytic mechanism of these particle-based reactions remains highly contested. Herein we present evidence of an atom leaching mechanism for Stille coupling under aqueous conditions using peptide-capped Pd nanoparticles. EXAFS analysis revealed Pd coordination changes in the nanoparticle consistent with Pd atom abstraction, where sizing analysis by SAXS confirmed particle size changes associated with a leaching process. It is likely that recently discovered highly disordered surface Pd atoms are the favored catalytic active sites and are leached during oxidative addition, resulting in smaller particles. Thus, probing the mechanism of nanoparticle-driven C–C coupling reactions through structural analyses provides fundamental information concerning these active sites and their reactivity at the atomic-scale, which can be used to improve catalytic performance to meet important sustainability goals.

  10. Selective Excitation of Atomic-Scale Dynamics by Coherent Exciton Motion in the Non-Born-Oppenheimer Regime.

    PubMed

    Nie, Zhaogang; Long, Run; Li, Jialin; Zheng, Yi Ying; Prezhdo, Oleg V; Loh, Zhi-Heng

    2013-12-19

    Time-domain investigations of the nonadiabatic coupling between electronic and vibrational degrees of freedom have focused primarily on the formation of electronic superpositions induced by atomic motion. The effect of electronic nonstationary-state dynamics on atomic motion remains unexplored. Here, phase-coherent excitation of the two lowest electronic transitions in semiconducting single-walled carbon nanotubes by broadband <5-fs pulses directly triggers coherent exciton motion along the axis of the nanotubes. Optical pump-probe spectroscopy with sub-10-fs time resolution reveals that exciton motion selectively excites the high-frequency G mode coherent phonon, in good agreement with results obtained from time-domain ab initio simulations. This observed phenomenon arises from the direct modulation of the C-C interatomic potential by coherent exciton motion on a time scale that is commensurate with atomic motion. Our results suggest the possibility of employing light-field manipulation of electron densities in the non-Born-Oppenheimer regime to initiate selective atomic motion. PMID:26296176

  11. Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties

    NASA Astrophysics Data System (ADS)

    Lopez-Bezanilla, Alejandro

    2016-01-01

    By means of a multiscale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the geometry of the pristine and modified P network, and supported by the Wannier functions formalism, is introduced to describe a hybridization model of the P atomic orbitals. Ab initio calculations show that nonisoelectronic foreign atoms form quasibound states at varying energy levels and create different polarization states depending on the number of valence electrons between P and the doping atom. The quantum transport properties of modified phosphorene ribbons are further described with great accuracy. The distortions on the electronic bands induced by the external species lead to strong backscattering effects on the propagating charge carriers. Depending on the energy of the charge carrier and the type of doping, the conduction may range from the diffusive to the localized regime. Interstitial defects at vacant sites lead to homogeneous transport fingerprints across different types of doping atoms. We suggest that the relatively low values of charge mobility reported in experimental measurements may have their origin in the presence of defects.

  12. Mechanical characterization of metallic nanowires by using a customized atomic microscope

    NASA Astrophysics Data System (ADS)

    Celik, Emrah

    A new experimental method to characterize the mechanical properties of metallic nanowires is introduced. An accurate and fast mechanical characterization of nanowires requires simultaneous imaging and testing of nanowires. However, there exists no practical experimental procedure in the literature that provides a quantitative mechanical analysis and imaging of the nanowire specimens during mechanical testing. In this study, a customized atomic force microscope (AFM) is placed inside a scanning electron microscope (SEM) in order to locate the position of the nanowires. The tip of the atomic force microscope cantilever is utilized to bend and break the nanowires. The nanowires are prepared by electroplating of nickel ions into the nanoscale pores of the alumina membranes. Force versus bending displacement responses of these nanowires are measured experimentally and then compared against those of the finite element analysis and peridynamic simulations to extract their mechanical properties through an inverse approach. The average elastic modulus of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, varies between 220 GPa and 225 GPa. The elastic modulus of bulk nickel published in the literature is comparable to that of nickel nanowires. This observation agrees well with the previous findings on nanowires stating that the elastic modulus of nanowires with diameters over 100nm is similar to that of bulk counterparts. The average yield stress of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, is found to be between 3.6 GPa to 4.1 GPa. The average value of yield stress of nickel nanowires with 250nm diameter is significantly higher than that of bulk nickel. Higher yield stress of nickel nanowires observed in this study can be explained by the lower defect density of nickel nanowires when compared to their bulk counterparts. Deviation in the extracted mechanical properties is

  13. Characterizing the intrinsic correlations of scale-free networks

    NASA Astrophysics Data System (ADS)

    de Brito, J. B.; Sampaio Filho, C. I. N.; Moreira, A. A.; Andrade, J. S.

    2016-08-01

    When studying topological or dynamical properties of random scale-free networks, it is tacitly assumed that degree-degree correlations are not present. However, simple constraints, such as the absence of multiple edges and self-loops, can give rise to intrinsic correlations in these structures. In the same way that Fermionic correlations in thermodynamic systems are relevant only in the limit of low temperature, the intrinsic correlations in scale-free networks are relevant only when the extreme values for the degrees grow faster than the square root of the network size. In this situation, these correlations can significantly affect the dependence of the average degree of the nearest neighbors of a given vertex on this vertices degree. Here, we introduce an analytical approach that is capable to predict the functional form of this property. Moreover, our results indicate that random scale-free network models are not self-averaging, that is, the second moment of their degree distribution may vary orders of magnitude among different realizations. Finally, we argue that the intrinsic correlations investigated here may have profound impact on the critical properties of random scale-free networks.

  14. Characterizing Sources of Uncertainty in Item Response Theory Scale Scores

    ERIC Educational Resources Information Center

    Yang, Ji Seung; Hansen, Mark; Cai, Li

    2012-01-01

    Traditional estimators of item response theory scale scores ignore uncertainty carried over from the item calibration process, which can lead to incorrect estimates of the standard errors of measurement (SEMs). Here, the authors review a variety of approaches that have been applied to this problem and compare them on the basis of their statistical…

  15. On the thermodynamic efficiency of a multiferroic thermomagnetic generator: From bulk to atomic scale

    NASA Astrophysics Data System (ADS)

    Sandoval, Samuel Mancilla

    a relative efficiency of around 20%. The model based on Brillouin's approach represents a more rigorous thermodynamic analysis, which qualitatively agrees with the results based on Solomon's approach, though it predicts larger values of efficiency for most of the materials in the survey. The conservative model based on Solomon's approach is then applied to a hypothetical system that uses a single-domain magnetic material as a working body. This effort is pursued since single-domain nanostructures exhibit a remanent magnetization, which is shown to increase magnetic energy density. The resulting analysis predicts efficiencies on the order of 30% relative to Carnot for this nanoscale system, though the effects of size are not considered in this model. A model is developed to correlate the effects of size on thermodynamic efficiency for this device. Considering a nanoscaled nickel structure as a working body, this model combines three existing models to predict relative efficiency values that are comparable to the bulk scale, although this system may operate closer to room-temperature. This result is unexpected since the absolute efficiency is shown to increase as a function of decreasing size, though this discrepancy is explained as a consequence of Curie point suppression. The combined model is also applied to a hypothetical composite made of separated layers of nickel with distinct thicknesses. This composite material is predicted to spread the ferromagnetic transition across a much larger temperature range as compared to bulk nickel, such that this material may be better suited for different applications; for example, as a sensor or as a thermal switch. Moreover, this combined model is also shown to be a lower-bound estimate of thermodynamic efficiency, since the actual performance depends on material characterizations that have yet to be determined. The magnetization of ferromagnetic nanostructures as a function of both applied field, and temperature represents a

  16. Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

    PubMed Central

    Zhou, Y. T.; Xue, Y. B.; Chen, D.; Wang, Y. J.; Zhang, B.; Ma, X. L.

    2014-01-01

    Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds. PMID:24874022

  17. Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

    NASA Astrophysics Data System (ADS)

    Zhou, Y. T.; Xue, Y. B.; Chen, D.; Wang, Y. J.; Zhang, B.; Ma, X. L.

    2014-05-01

    Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds.

  18. Adsorption kinetics of surfactants at liquid-solid and liquid-vapor interfaces from atomic-scale simulations

    NASA Astrophysics Data System (ADS)

    Iskrenova, Eugeniya K.; Patnaik, Soumya S.

    2012-02-01

    Nucleate pool boiling of pure liquid is a complex process involving different size- and time-scale phenomena. The appearance of the first nanobubble in the liquid at the bottom of a hot pan, the detachment of the bubble from the solid surface, its subsequent coalescence with other bubbles, all represent complex multiscale phenomena. Surfactants added to water increase the complexity of the process by contributing to the dynamic surface tension at the liquid-vapor and liquid-solid interfaces and thus affecting the heat and mass transfer at those interfaces. We apply molecular dynamics simulations to study the adsorption kinetics of anionic, cationic, and non-ionic surfactants at liquid/solid and liquid/vapor interfaces. The all-atom vs. united-atom approaches for the solid and surfactants are surveyed in view of their applicability at near boiling temperatures and a range of model water potentials is assessed for reproducing the thermal properties of water at boiling conditions.

  19. Spatio-temporal behaviour of atomic-scale tribo-ceramic films in adaptive surface engineered nano-materials.

    PubMed

    Fox-Rabinovich, G; Kovalev, A; Veldhuis, S; Yamamoto, K; Endrino, J L; Gershman, I S; Rashkovskiy, A; Aguirre, M H; Wainstein, D L

    2015-01-01

    Atomic-scale, tribo-ceramic films associated with dissipative structures formation are discovered under extreme frictional conditions which trigger self-organization. For the first time, we present an actual image of meta-stable protective tribo-ceramics within thicknesses of a few atomic layers. A mullite and sapphire structure predominates in these phases. They act as thermal barriers with an amazing energy soaking/dissipating capacity. Less protective tribo-films cannot sustain in these severe conditions and rapidly wear out. Therefore, a functional hierarchy is established. The created tribo-films act in synergy, striving to better adapt themselves to external stimuli. Under a highly complex structure and non-equilibrium state, the upcoming generation of adaptive surface engineered nano-multilayer materials behaves like intelligent systems - capable of generating, with unprecedented efficiency, the necessary tribo-films to endure an increasingly severe environment. PMID:25740153

  20. Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations: effect of electric field.

    PubMed

    Neyts, Erik C; van Duin, Adri C T; Bogaerts, Annemie

    2012-01-18

    Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level. PMID:22126536

  1. Quantitative spectroscopy of hot stars: accurate atomic data applied on a large scale as driver of recent breakthroughs

    NASA Astrophysics Data System (ADS)

    Przybilla, Norbert; Schaffenroth, Veronika; Nieva, Maria-Fernanda

    2015-08-01

    OB-type stars present hotbeds for non-LTE physics because of their strong radiation fields that drive the atmospheric plasma out of local thermodynamic equilibrium. We report on recent breakthroughs in the quantitative analysis of the optical and UV-spectra of OB-type stars that were facilitated by application of accurate and precise atomic data on a large scale. An astophysicist's dream has come true, by bringing observed and model spectra into close match over wide parts of the observed wavelength ranges. This facilitates tight observational constraints to be derived from OB-type stars for wide applications in astrophysics. However, despite the progress made, many details of the modelling may be improved further. We discuss atomic data needs in terms of laboratory measurements and also ab-initio calculations. Particular emphasis is given to quantitative spectroscopy in the near-IR, which will be in focus in the era of the upcoming extremely large telescopes.

  2. Spatio-temporal behaviour of atomic-scale tribo-ceramic films in adaptive surface engineered nano-materials

    NASA Astrophysics Data System (ADS)

    Fox-Rabinovich, G.; Kovalev, A.; Veldhuis, S.; Yamamoto, K.; Endrino, J. L.; Gershman, I. S.; Rashkovskiy, A.; Aguirre, M. H.; Wainstein, D. L.

    2015-03-01

    Atomic-scale, tribo-ceramic films associated with dissipative structures formation are discovered under extreme frictional conditions which trigger self-organization. For the first time, we present an actual image of meta-stable protective tribo-ceramics within thicknesses of a few atomic layers. A mullite and sapphire structure predominates in these phases. They act as thermal barriers with an amazing energy soaking/dissipating capacity. Less protective tribo-films cannot sustain in these severe conditions and rapidly wear out. Therefore, a functional hierarchy is established. The created tribo-films act in synergy, striving to better adapt themselves to external stimuli. Under a highly complex structure and non-equilibrium state, the upcoming generation of adaptive surface engineered nano-multilayer materials behaves like intelligent systems - capable of generating, with unprecedented efficiency, the necessary tribo-films to endure an increasingly severe environment.

  3. An assessment of tunneling-multiphoton dichotomy in atomic photo-ionization: Keldysh parameter versus scaled frequency

    NASA Astrophysics Data System (ADS)

    Topcu, Turker; Robicheaux, Francis

    2012-06-01

    It is common practice in strong-laser physics community that dynamical regime of atomic ionization is described by the Keldysh parameter, γ. Two distinct cases where γ1 and γ1 are associated with ionization mechanisms that are predominantly in tunneling and in multi-photon regimes, respectively. We report on our fully three-dimensional ab initio quantum simulations of ionization of hydrogen atoms in laser fields described in terms of the Keldysh parameter by solving the corresponding time-dependent Schr"odinger equation. We find that the Keldysh parameter is useful in inferring the dynamical ionization regime only when coupled with the scaled laser frequency, φ, when a large range of laser frequencies and peak intensities are considered. The additional parameter φ relates the laser frequency φ to the classical Kepler frequency φK of the electron, and together with the Keldysh parameter, they can be used to refer to an ionization regime.

  4. True atomic-scale imaging of a spinel Li{sub 4}Ti{sub 5}O{sub 12}(111) surface in aqueous solution by frequency-modulation atomic force microscopy

    SciTech Connect

    Kitta, Mitsunori Kohyama, Masanori; Onishi, Hiroshi

    2014-09-15

    Spinel-type lithium titanium oxide (LTO; Li{sub 4}Ti{sub 5}O{sub 12}) is a negative electrode material for lithium-ion batteries. Revealing the atomic-scale surface structure of LTO in liquid is highly necessary to investigate its surface properties in practical environments. Here, we reveal an atomic-scale image of the LTO(111) surface in LiCl aqueous solution using frequency-modulation atomic force microscopy. Atomically flat terraces and single steps having heights of multiples of 0.5 nm were observed in the aqueous solution. Hexagonal bright spots separated by 0.6 nm were also observed on the flat terrace part, corresponding to the atomistic contrast observed in the ultrahigh vacuum condition, which suggests that the basic atomic structure of the LTO(111) surface is retained without dramatic reconstruction even in the aqueous solution.

  5. Synthesis and electron microscopy characterization of bimetallic nanoparticles and atomically controlled Au nanoclusters

    NASA Astrophysics Data System (ADS)

    Bhattarai, Nabraj

    The properties of metal nanoparticles are controlled by their composition, shape, size and crystalline structure. Nanoparticles and nanoclusters with controlled shape and size were synthesized and investigated using atomic resolution images from aberration corrected scanning/transmission electron microscopy (STEM) and mass spectrometry (MS). Gold-palladium (Au-Pd) core-shell nanocube and triangular nanoparticles were prepared by a seed-mediated growth process and the growth mechanism was studied by varying the volume of Pd precursors added to the Au seed solution. The atomic resolution STEM images revealed that the nanocube is formed from a single-crystal Au seed with rapid growth along <111> directions while the triangular nanoparticles were obtained with growth preferentially along <110> directions rather than <111> direction. The strain generated by the lattice mismatch between fcc-Au and fcc-Pd, is released by Shockley partial dislocations (SPD), combined with stacking faults (SF) that appear at the final (outer) Pd layer. Then, as the shell grows the SPDs and SFs appear at the interface and combine with misfit dislocations, which finally diffuse to the free surfaces due to the alloying of Au into the Pd shell. In related work, magneto-plasmonic gold-cobalt (Au-Co) nanoparticles of diameter 4-nm were generated by a phase-transfer process and investigated by STEM, where the Z-contrast imaging and energy dispersive x-ray spectroscopy (EDS) showed inhomogeneous alloying between Au and Co at the nanoscale. The observed ferromagnetic behavior carries significance in biomedical applications. In addition, selected metallic (Au144(SR)60) and bimetallic (CuAu144) nanoclusters were obtained with thiolate-ligand protection and characterized using optical, MS, and STEM techniques. The optical spectrum and MS results established the monodispersity and purity of the nanoclusters. Another important aspect is that the emergence of broad strong plasmonic band centered near 520

  6. Elucidating Common Structural Features of Human Pathogenic Variations Using Large-Scale Atomic-Resolution Protein Networks

    PubMed Central

    Das, Jishnu; Lee, Hao Ran; Sagar, Adithya; Fragoza, Robert; Liang, Jin; Wei, Xiaomu; Wang, Xiujuan; Mort, Matthew; Stenson, Peter D.; Cooper, David N.; Yu, Haiyuan

    2016-01-01

    With the rapid growth of structural genomics, numerous protein crystal structures have become available. However, the parallel increase in knowledge of the functional principles underlying biological processes, and more specifically the underlying molecular mechanisms of disease, has been less dramatic. This notwithstanding, the study of complex cellular networks has made possible the inference of protein functions on a large scale. Here, we combine the scale of network systems biology with the resolution of traditional structural biology to generate a large-scale atomic-resolution interactome-network comprising 3,398 interactions between 2,890 proteins with a well-defined interaction interface and interface residues for each interaction. Within the framework of this atomic-resolution network, we have explored the structural principles underlying variations causing human-inherited disease. We find that in-frame pathogenic variations are enriched at both the interface and in the interacting domain, suggesting that variations not only at interface “hot-spots,” but in the entire interacting domain can result in alterations of interactions. Further, the sites of pathogenic variations are closely related to the biophysical strength of the interactions they perturb. Finally, we show that biochemical alterations consequent to these variations are considerably more disruptive than evolutionary changes, with the most significant alterations at the protein interaction interface. PMID:24599843

  7. Simultaneous observation of super-Heisenberg scaling and spin squeezing in a nonlinear measurement of atomic spins

    NASA Astrophysics Data System (ADS)

    Sewell, Robert; Napolitano, Mario; Behbood, Naeimeh; Colangelo, Giorgio; Martin Ciurana, Ferran; Mitchell, Morgan; Quantum Information With Cold Atoms and Non-Classical Light Team

    2013-05-01

    We report a nonlinear alignment-to-orientation conversion (AOC) [PRL 85, 2088 (2000)] measurement of atomic spins that simultaneously shows super-Heisenberg scaling and achieves projection-noise limited sensitivity. Using this technique, we have recently demonstrated conditional spin squeezing of the atomic ensemble, and entanglement-enhanced measurement sensitivity useful for optical magnetometry [PRL 109, 253605 (2012)]. In addition, we use a novel technique to explicitly certify that the measurement fulfills all the conditions required for quantum non-demolition measurement [NJP 14, 085021 (2012)], which is non-trivial in large spin (J > 1/2) systems. Lastly, we demonstrate that the measurement shows super-Heisenberg scaling with photon number due to the nonlinearity of the AOC technique. This scaling was recently demonstrated in a proof-of-principle experiment [Nature 471, 486-489 (2011)], however in this experiment the measurement sensitivity was more than an order of magnitude worse than the projection noise limit. Here we achieve a sensitivity (observed read-out noise) of 990 spins, competitive with the best observed sensitivity in an equivalent linear measurement [PRL 104, 093602 (2010)], and 20 dB more sensitive than the previous best nonlinear measurement. ICREA-Institució Catalana de Recerca i Estudis Avançats.

  8. Electron-atom scattering resonances: Complex-scaled multiconfigurational spin-tensor electron propagator method for B-shape resonances

    NASA Astrophysics Data System (ADS)

    Tsednee, Tsogbayar; Yeager, Danny L.

    2015-06-01

    We develop the complex-scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) technique for the theoretical determination of resonance parameters with electron-atom-molecule systems including open-shell and highly correlated (nondynamical correlation) atoms and molecules. The multiconfigurational spin-tensor electron propagator method developed and implemented by Yeager and his coworkers in real space gives very accurate and reliable ionization potentials and electron affinities. The CMCSTEP method uses a complex-scaled multiconfigurational self-consistent field state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. We apply the CMCSTEP and the related M1 methods to get the B-shape resonance parameters using 14 s 11 p and 14 s 11 p 5 d basis sets with 1 s 2 s 2 p 3 s , 1 s 2 s 2 p 3 s 3 p , 1 s 2 s 2 p 3 d , 2 s 2 p 3 s 3 p , 2 s 2 p 3 d , and 2 s 2 p 3 s 3 p 3 d complete active spaces. The CMCSTEP and M1 resonance positions and widths are obtained for the 1 s22 s22 p21D , 1 s22 s 2 p33D , and 1 s 2 s22 p33D , 3S , and 3P shape resonances.

  9. Characterization of ragweed pollen adhesion to polyamides and polystyrene using atomic force microscopy.

    PubMed

    Thio, Beng Joo Reginald; Lee, Jung-Hyun; Meredith, J Carson

    2009-06-15

    Pollen is a leading contributor to asthma and allergies, yet pollen adhesion to common indoor surfaces is not well understood. We report the adhesive behavior of short ragweed (A. artemisiifolia) pollen grains with Nylon 6 (N6) and Nylon 6,6 (N66), chosen due to their use in synthetic carpet, and three control surfaces: polyamide 12 (PA12), polystyrene (PS), and silicon. The forces were measured by using atomic force microscopy (AFM) under controlled humidity, where single pollen grains were attached to tipless AFM cantilevers. Pollen grains had an average adhesion of 10 +/- 3 nN with the surfaces, independent of surface type or relative humidity from 20% to 60%. van der Waals forces are the primary molecular attraction driving pollen adhesion to these surfaces. The results also indicate that ragweed pollen contacts the polymer surface via its exine surface spikes, and the total adhesion force scales with the number of contacts. The pollen surface spikes are strong, resisting fracture and compliance up to a load of 0.5 GPa. PMID:19603639

  10. Gray scale and color flow Doppler characterization of uterine tumors.

    PubMed

    Carter, J R; Lau, M; Saltzman, A K; Hartenbach, E M; Chen, M D; Johnson, P R; Fowler, J M; Carlson, J W; Carson, L F; Twiggs, L B

    1994-11-01

    The aim of this study was to investigate gray scale and color flow characteristics of a group of patients with a suspected uterine pathologic condition. One hundred and twenty-two consecutive patients at the Women's Cancer Center, University of Minnesota, undergoing transvaginal sonography and color flow Doppler imaging for suspected uterine corpus abnormality made up the study group. After gray scale morphologic assessment, color flow Doppler imaging of the tumor and uterus was performed, including the ipsilateral uterine artery. Malignant tumors were confirmed pathologically in all 35 patients who had them. In comparing patients with benign versus malignant tumors, gray scale morphologic assessment confirmed that malignant uterine tumors (31 endometrial cancers and four sarcomas) were more likely to have a thickened echoic endometrium (P = < 0.0001), be enlarged (P = 0.004), to be retroverted (P = 0.02), and to lack a subendometrial halo (P < 0.0001). Patients with four benign and 13 malignant tumors demonstrated increased flow when assessed by CFD. The calculated sensitivity of increased color flow in predicting malignancy was 39%, with a specificity of 92%, a positive predictive value of 77%, and a negative predictive value of 71%. No difference existed between the benign and malignant groups for the systolic, diastolic, and mean velocities and for the calculated pulsatility index and resistive index in both sampled uterine and intramyometrial or tumor vessels.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:7837328

  11. Finite element simulation for the mechanical characterization of soft biological materials by atomic force microscopy.

    PubMed

    Valero, C; Navarro, B; Navajas, D; García-Aznar, J M

    2016-09-01

    The characterization of the mechanical properties of soft materials has been traditionally performed through uniaxial tensile tests. Nevertheless, this method cannot be applied to certain extremely soft materials, such as biological tissues or cells that cannot be properly subjected to these tests. Alternative non-destructive tests have been designed in recent years to determine the mechanical properties of soft biological tissues. One of these techniques is based on the use of atomic force microscopy (AFM) to perform nanoindentation tests. In this work, we investigated the mechanical response of soft biological materials to nanoindentation with spherical indenters using finite element simulations. We studied the responses of three different material constitutive laws (elastic, isotropic hyperelastic and anisotropic hyperelastic) under the same process and analyzed the differences thereof. Whereas linear elastic and isotropic hyperelastic materials can be studied using an axisymmetric simplification, anisotropic hyperelastic materials require three-dimensional analyses. Moreover, we established the limiting sample size required to determine the mechanical properties of soft materials while avoiding boundary effects. Finally, we compared the results obtained by simulation with an estimate obtained from Hertz theory. Hertz theory does not distinguish between the different material constitutive laws, and thus, we proposed corrections to improve the quantitative measurement of specific material properties by nanoindentation experiments. PMID:27214690

  12. Elastic and viscoelastic characterization of inhomogeneous polymers by bimodal atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Nguyen, Hung K.; Ito, Makiko; Nakajima, Ken

    2016-08-01

    The elastic and viscoelastic responses of inhomogeneous polymers upon interacting with an atomic force microscopy (AFM) probe are simultaneously characterized by a bimodal AFM approach namely the amplitude- and frequency-modulation (AM–FM) method. In this approach, the AFM probe is operated in the AM mode at the first flexural frequency and in the FM mode at a higher flexural frequency. The AM mode provides information about the viscoelasticity of polymers in terms of the mechanical loss tangent, whereas the modulus of polymers is obtained as a function of the frequency shift of flexural frequencies in both modes. For a glassy polymer blend, the AM–FM method provides a consistent result in both the elastic modulus and loss tangent in comparison with those obtained by other methods. Moreover, a significant improvement of the contrast and lateral resolution in the AM–FM modulus image can be observed. However, the current approach shows a substantial increase in the modulus of rubbery polymers.

  13. Structural characterization of polycarbonates for membrane applications by atomic level simulation

    SciTech Connect

    Gentile, F.T.; Arizzi, S.; Suter, U.W.; Ludovice, P.J.

    1995-12-01

    Polycarbonate polymers are desirable for use in membrane applications for separating gas mixtures due to their unique properties. Two commercially important membrane polymers, the tetramethyl (TMPC) and tetrabromo (TBPC) derivatives of Bisphenol A polycarbonate, were studied with computer simulation. The volume available to various gas diffusants in these polymers was characterized by calculating the volume of clusters of Delauney tetrahedra between the atoms of an ensemble of bulk molecular mechanics models of the polymer. The inverse of this available volume correlated with the diffusivity of various gases in these polymers. This correlation was able to qualitatively reproduce the gas diffusion consistent with the superior diffusivity and superior selectivity of TMPC and TBPC, respectively. Analysis of the structure of the two polymers suggests a more ordered packing of the TMPC chain which is consistent with the experimentally observed trend in which inhibited packing leads to increased selectivity for gas diffusion in polymers. Despite the model`s neglect of the thermal motion of the polymer, it has potential for use as a tool to suggest other perturbations in polycarbonate structure that may produce superior properties.

  14. Elastic property characterization of oxidized Si nanowires by contact-resonance atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Stan, Gheorghe; Cook, Robert

    2010-03-01

    The synthesis and processing of materials into nanostructures opens new avenues for advancement and diversification of current electronic, optoelectronic, and sensor applications. Among these structures, Si NWs are distinctly remarkable as they bring the previous decades knowledge of silicon technology into nanoscale applications. From this perspective, the characterization and understanding of the mechanical properties of nonplanar Si-SiO2 interfaces are of significant utility in developing Si nanostructures for Si-based integrated circuits. To investigate the elastic properties of as-grown and oxidized Si NWs we have extended and specifically tailored the applicability of contact-resonance atomic force microscopy (CR- AFM). From such CR-AFM measurements, the effect of the compressive stress at the Si-SiO2 interface was revealed in a diameter dependence of the elastic modulus of oxidized Si NWs. A modified core-shell model that includes the interface stress developed during oxidation captures the observed dependence. The values of strain and stress as well as the width of the stressed transition region at the Si-SiO2 interface agree with those reported from simulations and other experiments. This novel approach advances CR-AFM applicability in investigating structure-mechanical property relationships at the nanoscale.

  15. Engineering and Characterization of Collagen Networks Using Wet Atomic Force Microscopy and Environmental Scanning Electron Microscopy

    NASA Astrophysics Data System (ADS)

    Osborn, Jenna; Coffey, Tonya; Conrad, Brad; Burris, Jennifer; Hester, Brooke

    2014-03-01

    Collagen is an abundant protein and its monomers covalently crosslink to form fibrils which form fibers which contribute to forming macrostructures like tendon or bone. While the contribution is well understood at the macroscopic level, it is not well known at the fibril level. We wish to study the mechanical properties of collagen for networks of collagen fibers that vary in size and density. We present here a method to synthesize collagen networks from monomers and that allows us to vary the density of the networks. By using biotynilated collagen and a surface that is functionalized with avidin, we generate two-dimensional collagen networks across the surface of a silicon wafer. During network synthesis, the incubation time is varied from 30 minutes to 3 hours or temperature is varied from 25°C to 45°C. The two-dimensional collagen network created in the process is characterized using environmental atomic force microscopy (AFM) and scanning electron microscopy (SEM). The network density is measured by the number of strands in one frame using SPIP software. We expect that at body temperature (37°C) and with longer incubation times, the network density should increase.

  16. Atomic Level Characterization of the Nonproton Ligand-sensing Domain of ASIC3 Channels*

    PubMed Central

    Yu, Ye; Li, Wei-Guang; Chen, Zhi; Cao, Hui; Yang, Huaiyu; Jiang, Hualiang; Xu, Tian-Le

    2011-01-01

    Acid-sensing ion channels (ASICs) are known to be primarily activated by extracellular protons. Recently, we characterized a novel nonproton ligand (2-guanidine-4-methylquinazoline, GMQ), which activates the ASIC3 channel subtype at neutral pH. Using an interactive computational-experimental approach, here we extend our investigation to delineate the architecture of the GMQ-sensing domain in the ASIC3 channels. We first established a GMQ binding mode and revealed that residues Glu-423, Glu-79, Leu-77, Arg-376, Gln-271, and Gln-269 play key roles in forming the GMQ-sensing domain. We then verified the GMQ binding mode using ab initio calculation and mutagenesis and demonstrated the critical role of the above GMQ-binding residues in the interplay among GMQ, proton, and Ca2+ in regulating the function of ASIC3. Additionally, we showed that the same residues involved in coordinating GMQ responses are also critical for activation of the ASIC3E79C mutant by thiol-reactive compound DTNB. Thus, a range of complementary techniques provide independent evidence for the structural details of the GMQ-sensing domain at atomic level, laying the foundation for further investigations of endogenous nonproton ligands and gating mechanisms of the ASIC3 channels. PMID:21586569

  17. Probing atomic-scale friction on reconstructed surfaces of single-crystal semiconductors

    NASA Astrophysics Data System (ADS)

    Goryl, M.; Budzioch, J.; Krok, F.; Wojtaszek, M.; Kolmer, M.; Walczak, L.; Konior, J.; Gnecco, E.; Szymonski, M.

    2012-02-01

    Friction force microscopy (FFM) investigations have been performed on reconstructed (001) surfaces of InSb and Ge in an ultrahigh vacuum. On the c(8×2) reconstruction of InSb(001) atomic resolution is achieved under superlubric conditions, and the features observed in the lateral force images are precisely reproduced by numerical simulations, taking into account possible decorations of the probing tip. On the simultaneously acquired (1×3) reconstruction a significant disorder of the surface atoms is observed. If the loading force increases, friction becomes much larger on this reconstruction compared to the c(8×2) one. In FFM images acquired on the Ge(001)(2×1) characteristic substructures are resolved within the unit cells. In such a case, a strong dependence of the friction pattern on the scan direction is observed.

  18. Atomic-scale studies of nanometer-sized graphene on semiconducting surfaces.

    NASA Astrophysics Data System (ADS)

    Koepke, Justin; Ritter, Kyle; He, Kevin; Lyding, Joseph

    2008-03-01

    We have performed atomic level studies of graphene on semiconducting surfaces using ultrahigh vacuum scanning tunneling microscopy (UHV-STM) [1]. By mechanically exfoliating graphite and using an in-situ dry contact transfer technique [2], we observe predominantly single and double layers of atomically clean graphene with lateral dimensions of 2-20 nm. Room temperature scanning tunneling spectroscopy measurements of the 2-10 nm monolayer pieces display a size-dependent energy gap ranging from 0.1-1 eV, while monolayers with lateral dimensions of 20 nm exhibit a finite density of states at the Fermi level. [1] K.A. Ritter and J.W. Lyding, Nanotechnology, in press (http://arxiv.org/pdf/0711.0050). [2] P.M. Albrecht and J.W. Lyding, APL 83, 5029 (2003).

  19. GRASP92: a package for large-scale relativistic atomic structure calculations

    NASA Astrophysics Data System (ADS)

    Parpia, F. A.; Froese Fischer, C.; Grant, I. P.

    2006-12-01

    Program summaryTitle of program: GRASP92 Catalogue identifier: ADCU_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADCU_v1_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: no Programming language used: Fortran Computer: IBM POWERstation 320H Operating system: IBM AIX 3.2.5+ RAM: 64M words No. of lines in distributed program, including test data, etc.: 65 224 No of bytes in distributed program, including test data, etc.: 409 198 Distribution format: tar.gz Catalogue identifier of previous version: ADCU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 94 (1996) 249 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic spectra—atomic energy levels, oscillator strengths, and radiative decay rates—using a 'fully relativistic' approach. Solution method: Atomic orbitals are assumed to be four-component spinor eigenstates of the angular momentum operator, j=l+s, and the parity operator Π=βπ. Configuration state functions (CSFs) are linear combinations of Slater determinants of atomic orbitals, and are simultaneous eigenfunctions of the atomic electronic angular momentum operator, J, and the atomic parity operator, P. Lists of CSFs are either explicitly prescribed by the user or generated from a set of reference CSFs, a set of subshells, and rules for deriving other CSFs from these. Approximate atomic state functions (ASFs) are linear combinations of CSFs. A variational functional may be constructed by combining expressions for the energies of one or more ASFs. Average level (AL) functionals are weighted sums of energies of all possible ASFs that may be constructed from a set of CSFs; the number of ASFs is then the same as the number, n, of CSFs. Optimal level (OL) functionals are weighted sums of energies of some subset of ASFs; the GRASP92 package is optimized for this latter class of functionals. The composition of an ASF in terms

  20. Nonlinearity, resonance, charging, and motion at the atomic scale studied with scanning tunneling microscopes

    NASA Astrophysics Data System (ADS)

    Tu, Xiuwen

    2008-10-01

    Several novel phenomena at the single-atom and single-molecule level occurring on the surfaces of single crystals were studied with home-built low temperature scanning tunneling microscopes. The results revealed intriguing properties of single atoms and single molecules, including nonlinearity, resonance, charging, and motion. First, negative differential resistance (NDR) was observed in the dI/dV spectra for single copper-phthalocyanine (CuPc) molecules adsorbed on one- and two-layer sodium bromide (NaBr), but not for single CuPc molecules adsorbed on three-layer NaBr, all grown on a NiAl(110) surface. This transition from NDR to the absence of NDR was explained as the result of competing effects in the double-barrier tunnel junction (DBTJ) and was reproduced in a calculation based on a resonant-tunneling model. Second, the nonlinearity of the STM junction due to a single manganese (Mn) atom or MnCO molecule adsorbed on a NiAl(110) surface was used to rectify microwave irradiation. The resulting rectification current was shown to be sensitive to the spin-splitting of the electronic states of the Mn atom and to the vibrations of the MnCO molecule. Next, the ordering of cesium (Cs) atoms adsorbed on a Au(111) surface and a NiAl(110) surface was imaged in real space. Because of charge transfer to the substrates, Cs adatoms were positively charged on both surfaces. Even at 12 K, Cs adatoms were able to move and adjust according to coverage. On Au(111), the Cs first layer had a quasi-hexagonal lattice and islands of the second Cs layer did not appear until the first was completed. On NiAl(110), a locally disordered Cs first layer was observed before a locally ordered layer appeared at higher coverages. The cation-pi interactions were then studied at the single molecular level. We were able to form cation-pi complexes such as Cs···DSB, Cs···DSB···Cs, Rb···DSB, and Rb···ZnEtiol controllably by manipulation with the STM tip. We could also separate these