Science.gov

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 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.

  3. A combined experimental and theoretical approach to atomic scale characterization

    SciTech Connect

    Pennycook, S.J.; Chisholm, M.F.; Yan, Y.; Duscher, G.; Pantelides, S.T.

    1998-02-01

    Recently, the scanning transmission electron microscope has become capable of forming electron probes of atomic dimensions. Through the technique of Z-contrast imaging, it is now possible to form atomic resolution images with high compositional sensitivity from which atomic column positions can be directly determined. An incoherent image of this nature also allows atomic resolution chemical analysis to be performed, by locating the probe over particular columns or planes seen in the image while electron energy loss spectra are collected. Such data represents either an ideal starting point for first principles theoretical calculations or a test of theoretical predictions. The authors present several examples where theory and experiment together give a very complete and often surprising atomic scale view of complex materials.

  4. 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.

  5. 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.

  6. 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.

  7. An atomic scale characterization of coupled grain boundary motion in silicon bicrystals

    NASA Astrophysics Data System (ADS)

    Bringuier, Stefan; Rao Manga, Venkateswara; Runge, Keith; Deymier, Pierre; Muralidharan, Krishna

    2015-12-01

    The mechanical response of symmetric tilt grain boundaries (GBs) in silicon bicrystals under shear loading are characterized using molecular dynamics simulations. It is seen that under shear, high-angle GBs namely Σ5 and Σ13 having a rotation axis [0 0 1] demonstrate coupled GB motion, such that the displacement of grains parallel to the GB interface is accompanied by normal GB motion. An atomic-scale characterization revealed that concerted rotations of silicon tetrahedra within the GB are the primary mechanisms leading to the coupled GB motion. Interestingly, so far, this phenomenon has only been examined in detail for metallic systems. A distinguishing feature of the coupled GB motion observed for the silicon symmetric tilt bicrystals as compared to metallic bicrystals is the fact that in the absence of shear, spontaneous coupled motion is not observed at high temperatures.

  8. Towards the atomic-scale characterization of isolated iron sites confined in a nitrogen-doped graphene matrix

    NASA Astrophysics Data System (ADS)

    Liu, Qingfei; Liu, Yun; Li, Haobo; Li, Lulu; Deng, Dehui; Yang, Fan; Bao, Xinhe

    2017-07-01

    Atomic scale characterization of the surface structure of powder catalysts is essential to the identification of active sites, but remains a major challenge in catalysis research. We described here a procedure that combines atomic force microscopy (AFM), operated in air, and scanning tunneling microscopy (STM), operated in UHV, to obtain the atomic structure and local electronic properties of powder catalysts. The atomically dispersed Fe-N-C catalyst was used as an example, which was synthesized by low temperature ball milling methods. We discussed the effect of solvents in the dispersion of powder catalysts on a planar support, which is key to the subsequent atomic characterization. From the morphology, atomic structure and local electronic properties of the Fe-N-C catalyst, our combined measurements also provide an insight for the effect of ball milling in the preparation of atomically dispersed metal catalysts.

  9. Atomic-Scale Design, Synthesis and Characterization of Two-Dimensional Material Interfaces

    NASA Astrophysics Data System (ADS)

    Kiraly, Brian Thomas

    The reduction of material dimensions to near atomic-scales leads to changes in the properties of these materials. The most recent development in reduced dimensionality is the isolation of atomically thin materials with 2 "bulk" or large-scale dimensions. The isolation of a single plane of carbon atoms has thus paved the way for the study of material properties when one of three dimensions is confined. Early studies revealed a wealth of exotic physical phenomena in these two-dimensional (2D) layers due to the valence and crystalline symmetry of the materials, focusing primarily on understanding the intrinsic properties of the system. Recent studies have begun to investigate the influence that the surroundings have on the 2D material properties and how those effects may be used to tune the composite system properties. In this thesis, I will examine the synthesis and characterization of these 2D interfaces to understand how the constituents impact the overall observations and discuss how these interfaces might be used to deliberately manipulate 2D materials. I will begin by demonstrating how ultra-high vacuum (UHV) conditions enable the preparation and synthesis of 2D materials on air-unstable surfaces by utilizing a characteristic example of crystalline silver. The lack of catalytic activity of silver toward carbon-containing precursors is overcome by using atomic carbon to grow the graphene on the surface. The resulting system provides unique insight into graphene-metal interactions as it marks the lower boundary for graphene-metal interaction strength. I will then show how new 2D materials can be grown utilizing this growth motif, demonstrating the methodology with elemental silicon. The atomically thin 2D silicon grown on the silver surfaces clearly demonstrates a diamond-cubic crystal structure, including an electronic bandgap of 1eV. This work marks the realization of both a new 2D semiconductor and the direct scaling limit for bulk sp3 silicon. The common

  10. Atomic scale characterization of semiconductor interfaces by scanning transmission electron microscopy

    SciTech Connect

    Pennycook, S.J.; Chisholm, M.F.; Duscher, G.; Maiti, A.; Pantelides, S.T.

    1997-05-01

    Recently, the scanning transmission electron microscope has become capable of forming electron probes of atomic dimensions. Through the technique of Z-contrast imaging, it is now possible to form atomic resolution images with high compositional sensitivity from which atomic column positions can be directly determined. An incoherent image of this nature also allows atomic resolution chemical analysis to be performed, by locating the probe over particular columns or planes seen in the image while electron energy loss spectra are collected. These powerful techniques, combined with atomic-scale calculations, constitute a powerful probe of the structural, kinetic and thermodynamic properties of complex materials. The authors show the direct observation of As segregated to specific sites in a Si grain boundary, and present a candidate model for the structure of the Si/SiO{sub 2} interface.

  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.

  12. Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations.

    PubMed

    Deshmukh, Sanket A; Sankaranarayanan, Subramanian K R S

    2012-11-28

    Atomic scale characterization of the structure and dynamics of confined water molecules located near the metal oxide-aqueous interface is carried out using molecular dynamics simulations. Proximity effects on water molecules (H(2)O) near a magnesium oxide surface (MgO(100)) at room temperature are evaluated based on various structural and dynamical correlation functions. Translational and orientational order parameters are used to quantify the extent of ordering of water molecules near the oxide surface. There is significant ordering of water molecules in the two layers close to the oxide interface and the extent of ordering decreases with increasing distance from the oxide-water interface. The characteristic structural features of proximal water molecules near oxide-aqueous interfaces are strongly correlated to their vibrational densities of states. Systematic trends in libration, bending, and stretching bands are correlated with local ordering of water molecules and the hydrogen-bonding network. We find that restricted transverse oscillations result in larger blue shifts in O-O-O bending and O-O stretching bands for water molecules having increased proximity to the interface. The O-H stretching band is red-shifted whereas the libration bands for proximal water are blue shifted with respect to bulk water; the extent of shifts are sensitive to the interface proximity, their local confinement and their hydrogen bonding status.

  13. 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.

  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. Atomic-scale characterization of embedded and supported nanostructures by scanning transmission electron microscopy

    NASA Astrophysics Data System (ADS)

    Ortalan, Volkan

    Dispersed metal/oxide particles in or on a support matrix are the key structures determining the properties of many scientifically and technologically important materials. Two widely used examples of them which were investigated in this thesis are embedded oxide precipitates in high temperature superconductors (HTS) and supported-metal clusters in heterogeneous catalysis. The superconductive properties of HTS depend on the flux pinning properties of the nanostructures embedded in the host matrix. With the same analogy, the catalytic properties of heterogeneous catalysts, such as the activity and selectivity, strongly depend on the structure parameters. The focus of this thesis is on developing STEM techniques for the characterization of embedded and supported nanostructures. To obtain three-dimensional information for the spatial and size distribution of the nanostructures embedded in the superconductor matrix material, STEM tomography was employed. The effect of various image-processing techniques on the visibility of tomographic reconstructions was investigated. The distribution uniformity, position and size of the particles were observed to be dependent on the interaction of the particles with the twin boundaries. It was observed that the larger particles are generally located on more than one twin boundary, moreover, the particle size is smaller on the twin boundaries shared by several particles. This suggests that the growth of the particles is determined by fast twin boundary diffusion and the formation of the large particles might be prevented by altering the temperature-time parameters of the production processing. Zeolites are prototypical crystalline nanoporous materials that provide supports for transition-metal cations for catalytic applications. As a part of this thesis, aberration-corrected STEM under low-dose imaging conditions was used to image and determine the locations of metal nanoclusters and individual metal atoms within the intra

  16. Combined atom-probe and electron microscopy characterization of fine scale structures in aged primary coolant pipe stainless steel

    SciTech Connect

    Bentley, J.; Miller, M.K.

    1986-01-01

    The capabilities and complementary nature of atom probe field-ion microscopy (APFIM) and analytical electron microscopy (AEM) for the characterization of fine-scale microstructures are illustrated by examination of the changes that occur after long term thermal aging of cast CF 8 and CF 8M duplex stainless steels. In material aged at 300 or 400/sup 0/C for up to 70,000 h, the ferrite had spinodally decomposed into a modulated fine-scaled interconnected network consisting of an iron-rich ..cap alpha.. phase and a chromium-enriched ..cap alpha..' phase with periodicities of between 2 and 9 nm. G-phase precipitates 2 to 10 nm in diameter were also observed in the ferrite at concentrations of more than 10/sup 21/ m/sup -3/. The reported degradation in mechanical properties is most likely a consequence of the spinodal decomposition in the ferrite.

  17. Atomic-scale characterization of grain boundaries in strontium titanate: Towards establishing structure-property correlation for interfaces in oxides

    NASA Astrophysics Data System (ADS)

    Prabhumirashi, Pradyumna Laxman

    Control over defects at interfaces and the associated potentials barriers represent a collective theme, which is pervasive in a wide variety of devices and structures, crossing multiple disciplines - from basic sciences to engineering to applied technologies. With the rapid emergence of multifunctional oxide systems, the analysis and control of dopants and oxygen defects - especially at interfaces - are the most prominent challenges in realizing next generation devices. In this context, the aberration corrected scanning transmission electron microscopy (STEM) represents truly the next frontier in microscopy, promising atomic level analysis of the defects which control the multifunctional properties of materials and devices. In this thesis, for the first time, a synergistic combination of these two emerging intellectual developments is used. This thesis provides a clear and compelling account of the possibility to manipulate dopant and oxygen defects at the atomic-level in SrTiO3. The core of the thesis is dedicated to atomic scale characterization of Grain Boundary (GB) cores using aberration corrected STEM imaging in conjunction with Electron Energy Loss Spectroscopy (EELS). As a first case study, it is demonstrated that not only is it possible to manipulate the dominating oxygen defects at interfaces to obtain contrasting transport characteristics, but that modern aberration corrected STEM is able to provide a deterministic atomicscale analysis of such defects. It was discovered that the reduced GB is characterized by presence of Ti3+ rich periodic units. The formation of these units is a direct result of electron (left behind by escaping oxygen) localization on Ti atom. The second case study focuses on transition metal (Mn) enriched GBs. It is demonstrated that by reducing the GB, it is possible to manipulate oxygen vacancy concentration as well as variable valence states exhibited by Mn (as Mn2+ and Mn3+). Aberration corrected STEM imaging and atomic scale EELS

  18. Neutral-helium-atom diffraction from a micron-scale periodic structure: Photonic-crystal-membrane characterization

    NASA Astrophysics Data System (ADS)

    Nesse, Torstein; Eder, Sabrina D.; Kaltenbacher, Thomas; Grepstad, Jon Olav; Simonsen, Ingve; Holst, Bodil

    2017-06-01

    Surface scattering of neutral helium beams created by supersonic expansion is an established technique for measuring structural and dynamical properties of surfaces on the atomic scale. Helium beams have also been used in Fraunhofer and Fresnel diffraction experiments. Due to the short wavelength of the atom beams of typically 0.1 nm or less, Fraunhofer diffraction experiments in transmission have so far been limited to grating structures with a period (pitch) of up to 200 nm. However, larger periods are of interest for several applications, for example, for the characterization of photonic-crystal-membrane structures, where the period is typically in the micron to high submicron range. Here we present helium atom diffraction measurements of a photonic-crystal-membrane structure with a two-dimensional square lattice of 100 ×100 circular holes. The nominal period and the hole radius were 490 and 100 nm, respectively. To our knowledge this is the largest period that has been measured with helium diffraction. The helium diffraction measurements are interpreted using a model based on the helium beam characteristics. It is demonstrated how to successfully extract values from the experimental data for the average period of the grating, the hole diameter, and the width of the virtual source used to model the helium beam.

  19. Atomic-Scale Factors of Combustion Nanocatalysts

    DTIC Science & Technology

    2014-03-27

    temperature catalytic conversion of CO to CO2 . Nanometal oxides are an important class of heterogeneous catalysts for various industrial processes...of predictive capabilities, addressing the creation, characterization, atomic-scale manipulations, and control of nanometer-scale catalytic systems...kinetics, nanocluster catalytic activity, and the interplay between size, geometry, dimensionality, and electronic structure. U U U SAR 27 Uzi Landman (404

  20. Atomic-Scale Analytical Tomography.

    PubMed

    Kelly, Thomas F

    2017-02-01

    The concept of atomic-scale tomography has been proposed in the past decade as a technique that could deliver the position of all atoms with high precision and their elemental (isotopic) identity. The technique was never intended to be limited to merely structural information and there is clearly a rich array of additional analytical information that can be brought to bear on such tomographs. In this paper, some of these types of information are considered and the implications are explored. The fuller realm of this analytical and structural information may be called atomic-scale analytical tomography.

  1. Copper atomic-scale transistors

    PubMed Central

    Kavalenka, Maryna N; Röger, Moritz; Albrecht, Daniel; Hölscher, Hendrik; Leuthold, Jürgen

    2017-01-01

    We investigated copper as a working material for metallic atomic-scale transistors and confirmed that copper atomic-scale transistors can be fabricated and operated electrochemically in a copper electrolyte (CuSO4 + H2SO4) in bi-distilled water under ambient conditions with three microelectrodes (source, drain and gate). The electrochemical switching-on potential of the atomic-scale transistor is below 350 mV, and the switching-off potential is between 0 and −170 mV. The switching-on current is above 1 μA, which is compatible with semiconductor transistor devices. Both sign and amplitude of the voltage applied across the source and drain electrodes (U bias) influence the switching rate of the transistor and the copper deposition on the electrodes, and correspondingly shift the electrochemical operation potential. The copper atomic-scale transistors can be switched using a function generator without a computer-controlled feedback switching mechanism. The copper atomic-scale transistors, with only one or two atoms at the narrowest constriction, were realized to switch between 0 and 1G 0 (G 0 = 2e2/h; with e being the electron charge, and h being Planck’s constant) or 2G 0 by the function generator. The switching rate can reach up to 10 Hz. The copper atomic-scale transistor demonstrates volatile/non-volatile dual functionalities. Such an optimal merging of the logic with memory may open a perspective for processor-in-memory and logic-in-memory architectures, using copper as an alternative working material besides silver for fully metallic atomic-scale transistors. PMID:28382242

  2. 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?

  3. Atomic scale dynamics of ultrasmall germanium clusters.

    PubMed

    Bals, S; Van Aert, S; Romero, C P; Lauwaet, K; Van Bael, M J; Schoeters, B; Partoens, B; Yücelen, E; Lievens, P; Van Tendeloo, G

    2012-06-12

    Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure.

  4. Atomic scale dynamics of ultrasmall germanium clusters

    PubMed Central

    Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yücelen, E.; Lievens, P.; Van Tendeloo, G.

    2012-01-01

    Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. PMID:22692540

  5. Heat dissipation in atomic-scale junctions.

    PubMed

    Lee, Woochul; Kim, Kyeongtae; Jeong, Wonho; Zotti, Linda Angela; Pauly, Fabian; Cuevas, Juan Carlos; Reddy, Pramod

    2013-06-13

    Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms for testing quantum transport theories that are required to describe charge and energy transfer in novel functional nanometre-scale devices. Recent work has successfully probed electric and thermoelectric phenomena in atomic-scale junctions. However, heat dissipation and transport in atomic-scale devices remain poorly characterized owing to experimental challenges. Here we use custom-fabricated scanning probes with integrated nanoscale thermocouples to investigate heat dissipation in the electrodes of single-molecule ('molecular') junctions. We find that if the junctions have transmission characteristics that are strongly energy dependent, this heat dissipation is asymmetric--that is, unequal between the electrodes--and also dependent on both the bias polarity and the identity of the majority charge carriers (electrons versus holes). In contrast, junctions consisting of only a few gold atoms ('atomic junctions') whose transmission characteristics show weak energy dependence do not exhibit appreciable asymmetry. Our results unambiguously relate the electronic transmission characteristics of atomic-scale junctions to their heat dissipation properties, establishing a framework for understanding heat dissipation in a range of mesoscopic systems where transport is elastic--that is, without exchange of energy in the contact region. We anticipate that the techniques established here will enable the study of Peltier effects at the atomic scale, a field that has been barely explored experimentally despite interesting theoretical predictions. Furthermore, the experimental advances described here are also expected to enable the study of heat transport in atomic and molecular junctions--an important and challenging scientific and technological goal that has remained elusive.

  6. Atomic time scales and pulsars

    NASA Astrophysics Data System (ADS)

    Petit, G.

    2014-12-01

    I review the atomic time scales generated by the BIPM, International Atomic Time TAI and the realization of Terrestrial Time TT(BIPM). TT(BIPM) is shown to be now accurate to within a few 10..16 in relative frequency and the performances of TAI and TT(BIPM) are compared. Millisecond pulsars have a very regular period of rotation and data from several pulsars may be used to realize an ensemble pulsar timescale. It is shown that a pulsar timescale may detect past instabilities in TAI. However TT(BIPM) is much more stable than TAI and should be used as a reference in pulsar analysis. Since the beginning of regular millisecond pulsar observations in the 1980s, primary standards and atomic time have gained one order of magnitude in accuracy every ~ 12 years, and this trend should continue for some time.

  7. Atomic scale chemical tomography of human bone

    PubMed Central

    Langelier, Brian; Wang, Xiaoyue; Grandfield, Kathryn

    2017-01-01

    Human bone is a complex hierarchical material. Understanding bone structure and its corresponding composition at the nanometer scale is critical for elucidating mechanisms of biomineralization under healthy and pathological states. However, the three-dimensional structure and chemical nature of bone remains largely unexplored at the nanometer scale due to the challenges associated with characterizing both the structural and chemical integrity of bone simultaneously. Here, we use correlative transmission electron microscopy and atom probe tomography for the first time, to our knowledge, to reveal structures in human bone at the atomic level. This approach provides an overlaying chemical map of the organic and inorganic constituents of bone on its structure. This first use of atom probe tomography on human bone reveals local gradients, trace element detection of Mg, and the co-localization of Na with the inorganic-organic interface of bone mineral and collagen fibrils, suggesting the important role of Na-rich organics in the structural connection between mineral and collagen. Our findings provide the first insights into the hierarchical organization and chemical heterogeneity in human bone in three-dimensions at its smallest length scale – the atomic level. We demonstrate that atom probe tomography shows potential for new insights in biomineralization research on bone. PMID:28054636

  8. Atomic scale chemical tomography of human bone

    NASA Astrophysics Data System (ADS)

    Langelier, Brian; Wang, Xiaoyue; Grandfield, Kathryn

    2017-01-01

    Human bone is a complex hierarchical material. Understanding bone structure and its corresponding composition at the nanometer scale is critical for elucidating mechanisms of biomineralization under healthy and pathological states. However, the three-dimensional structure and chemical nature of bone remains largely unexplored at the nanometer scale due to the challenges associated with characterizing both the structural and chemical integrity of bone simultaneously. Here, we use correlative transmission electron microscopy and atom probe tomography for the first time, to our knowledge, to reveal structures in human bone at the atomic level. This approach provides an overlaying chemical map of the organic and inorganic constituents of bone on its structure. This first use of atom probe tomography on human bone reveals local gradients, trace element detection of Mg, and the co-localization of Na with the inorganic-organic interface of bone mineral and collagen fibrils, suggesting the important role of Na-rich organics in the structural connection between mineral and collagen. Our findings provide the first insights into the hierarchical organization and chemical heterogeneity in human bone in three-dimensions at its smallest length scale – the atomic level. We demonstrate that atom probe tomography shows potential for new insights in biomineralization research on bone.

  9. 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.

  10. 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

    2012-01-06

    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.

  11. Atomic level characterization in corrosion studies

    NASA Astrophysics Data System (ADS)

    Marcus, Philippe; Maurice, Vincent

    2017-06-01

    Atomic level characterization brings fundamental insight into the mechanisms of self-protection against corrosion of metals and alloys by oxide passive films and into how localized corrosion is initiated on passivated metal surfaces. This is illustrated in this overview with selected data obtained at the subnanometre, i.e. atomic or molecular, scale and also at the nanometre scale on single-crystal copper, nickel, chromium and stainless steel surfaces passivated in well-controlled conditions and analysed in situ and/or ex situ by scanning tunnelling microscopy/spectroscopy and atomic force microscopy. A selected example of corrosion modelling by ab initio density functional theory is also presented. The discussed aspects include the surface reconstruction induced by hydroxide adsorption and formation of two-dimensional (hydr)oxide precursors, the atomic structure, orientation and surface hydroxylation of three-dimensional ultrathin oxide passive films, the effect of grain boundaries in polycrystalline passive films acting as preferential sites of passivity breakdown, the differences in local electronic properties measured at grain boundaries of passive films and the role of step edges at the exposed surface of oxide grains on the dissolution of the passive film. This article is part of the themed issue 'The challenges of hydrogen and metals'.

  12. Atomic level characterization in corrosion studies.

    PubMed

    Marcus, Philippe; Maurice, Vincent

    2017-07-28

    Atomic level characterization brings fundamental insight into the mechanisms of self-protection against corrosion of metals and alloys by oxide passive films and into how localized corrosion is initiated on passivated metal surfaces. This is illustrated in this overview with selected data obtained at the subnanometre, i.e. atomic or molecular, scale and also at the nanometre scale on single-crystal copper, nickel, chromium and stainless steel surfaces passivated in well-controlled conditions and analysed in situ and/or ex situ by scanning tunnelling microscopy/spectroscopy and atomic force microscopy. A selected example of corrosion modelling by ab initio density functional theory is also presented. The discussed aspects include the surface reconstruction induced by hydroxide adsorption and formation of two-dimensional (hydr)oxide precursors, the atomic structure, orientation and surface hydroxylation of three-dimensional ultrathin oxide passive films, the effect of grain boundaries in polycrystalline passive films acting as preferential sites of passivity breakdown, the differences in local electronic properties measured at grain boundaries of passive films and the role of step edges at the exposed surface of oxide grains on the dissolution of the passive film.This article is part of the themed issue 'The challenges of hydrogen and metals'. © 2017 The Author(s).

  13. Atom Probe Tomography Characterization of a Gas Atomized Metallic Glass

    SciTech Connect

    Miller, Michael K; Venkataraman, Shankar; Eckert, Jurgen; Schultz, Ludwig; Sordelet, Daniel

    2006-01-01

    Summary form only given. A number of metallic glasses that exhibit a wide supercooled liquid region before crystallization and a high glass-forming ability have been discovered. These metallic glasses exhibit useful properties such as high strength and high stiffness and can be fabricated from the melt in a bulk form with a thickness of {approx} 10 mm. The high glass-forming ability facilitates the formation of metallic glass powders by conventional gas-atomization technique. Subsequent consolidation of the powders to any dimensions is possible due to the viscous flow of the material in the supercooled liquid region. Hence, the synthesis of bulk metallic glasses using gas atomization coupled with subsequent consolidation holds a promising future. Atom probe tomography, X-ray diffraction and differential scanning calorimetry (DSC) characterizations of gas atomized powder particles of a Cu{sub 47}Ti{sub 33}Zr{sub 11}Ni{sub 8}Si{sub 1} metallic glass have been performed. The needle-shaped specimens required for the local electrode atom probe were fabricated from individual 10-40 mum diameter particles with the use of a dual beam focused ion beam miller. The microstructure of the alloy was investigated from the as-atomized powder and annealing treatments up to the completion of the first and second exothermic events at 785 and 838 K. Atom probe tomography revealed that the microstructure consisted of an interconnected network structure of two amorphous phases after an annealing treatment of 360 min. at 623 K. A fine-scale multiphase microstructure of an irregularly shaped copper-enriched and titanium-, nickel- and silicon-depleted phase that was 10-20 nm in extent, a higher number density of smaller, {approx}10 nm diameter, and roughly spherical titanium-enriched and copper- and zirconium-depleted phase and a matrix phase was found after continuous heating in a DSC to 785 and 838 K. The scanning electron microscope also revealed 4 distinct coarser phases consistent

  14. 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.

  15. Growth and characterization of hydrogenated amorphous silicon thin films from SiH2 radical precursor: Atomic-scale analysis

    NASA Astrophysics Data System (ADS)

    Sriraman, Saravanapriyan; Aydil, Eray S.; Maroudas, Dimitrios

    2004-02-01

    Molecular-dynamics (MD) simulations of hydrogenated amorphous silicon (a-Si:H) film growth on an initially H-terminated Si(001)-(2×1) substrate at T=500 K was studied through repeated impingement of SiH2 radicals to elucidate the effects of this species on the structural quality of the deposited films. A detailed analysis of the radical-surface interaction trajectories revealed the important reactions contributing to film growth. These reactions include (i) adsorption of SiH2 onto the deposition surface, (ii) insertion of SiH2 into surface Si-Si bonds, (iii) surface dimerization of adsorbed SiH2 groups, (iv) formation of polysilane chains and islands, (SiH2)n, n⩾2, on the surface, (v) formation of higher surface hydrides through the exchange of hydrogen, and (vi) dangling-bond-mediated dissociation of surface hydrides. The MD simulations of a-Si:H film growth predict an overall surface reaction probability of 39% for the SiH2 radical. Structural and chemical characterization of the deposited films was carried out through a detailed analysis of the evolution of the structure of the film, surface morphology, and roughness, surface reactivity, and surface composition. The analysis revealed that the deposited films exhibit a high concentration of H and columnar surface morphologies. In particular, islands or polysilane chains form on the growth surface and are believed to be responsible for the columnar structural features in the deposited film. Such polysilane chain formation may have significant effects on the structural, morphological, and optical properties of the a-Si:H films.

  16. Multiscaling behavior of atomic-scale friction

    NASA Astrophysics Data System (ADS)

    Jannesar, M.; Jamali, T.; Sadeghi, A.; Movahed, S. M. S.; Fesler, G.; Meyer, E.; Khoshnevisan, B.; Jafari, G. R.

    2017-06-01

    The scaling behavior of friction between rough surfaces is a well-known phenomenon. It might be asked whether such a scaling feature also exists for friction at an atomic scale despite the absence of roughness on atomically flat surfaces. Indeed, other types of fluctuations, e.g., thermal and instrumental fluctuations, become appreciable at this length scale and can lead to scaling behavior of the measured atomic-scale friction. We investigate this using the lateral force exerted on the tip of an atomic force microscope (AFM) when the tip is dragged over the clean NaCl (001) surface in ultra-high vacuum at room temperature. Here the focus is on the fluctuations of the lateral force profile rather than its saw-tooth trend; we first eliminate the trend using the singular value decomposition technique and then explore the scaling behavior of the detrended data, which contains only fluctuations, using the multifractal detrended fluctuation analysis. The results demonstrate a scaling behavior for the friction data ranging from 0.2 to 2 nm with the Hurst exponent H =0.61 ±0.02 at a 1 σ confidence interval. Moreover, the dependence of the generalized Hurst exponent, h (q ) , on the index variable q confirms the multifractal or multiscaling behavior of the nanofriction data. These results prove that fluctuation of nanofriction empirical data has a multifractal behavior which deviates from white noise.

  17. Atomic-Scale Peeling of Graphene

    NASA Astrophysics Data System (ADS)

    Ishikawa, Makoto; Ichikawa, Masaya; Okamoto, Hideki; Itamura, Noriaki; Sasaki, Naruo; Miura, Kouji

    2012-06-01

    We report the atomic-scale peeling of a single-layer graphene on a graphite substrate, in which stick-slip sliding of the single-layer graphene occurs at the atomic scale while maintaining AB-stacking registry with the graphite substrate. The peeling force curve clearly exhibits a transition from surface-contact to line-contact between the graphene and graphite surfaces. The amplitude of the peeling force depends on the lattice orientation of the surface, which is affected by the sliding force at the interface between the graphene and graphite surfaces. This study of peeling at the atomic scale will clarify the relationship among peeling, friction, adhesion, and superlubricity.

  18. Seebeck effect at the atomic scale.

    PubMed

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

    2014-04-04

    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.

  19. Seebeck Effect at the Atomic Scale

    NASA Astrophysics Data System (ADS)

    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.

  20. Long term stability of atomic time scales

    NASA Astrophysics Data System (ADS)

    Petit, G.; Arias, F.

    2015-03-01

    We review the stability and accuracy achieved by the reference atomic time scales TAI and TT(BIPM). We show that they presently are in the low 10-16 in relative value, based on the performance of primary standards, of the ensemble time scale and of the time transfer techniques. We consider how the 1 × 10-16 value could be reached or superseded and which are the present limitations to attain this goal.

  1. Relative Atomic Mass Scale: A Teaching Aid.

    ERIC Educational Resources Information Center

    Baumgartner, Erwin; And Others

    1988-01-01

    Proposes the use of a relative atomic mass (RAM) scale in which hydrogen is assigned a value from one as a teaching aid for better understanding the concept of RAM. Helps to clarify the ideas and concepts about this topic. (CW)

  2. Relative Atomic Mass Scale: A Teaching Aid.

    ERIC Educational Resources Information Center

    Baumgartner, Erwin; And Others

    1988-01-01

    Proposes the use of a relative atomic mass (RAM) scale in which hydrogen is assigned a value from one as a teaching aid for better understanding the concept of RAM. Helps to clarify the ideas and concepts about this topic. (CW)

  3. Atomic-scale sensing of the magnetic dipolar field from single atoms.

    PubMed

    Choi, Taeyoung; Paul, William; Rolf-Pissarczyk, Steffen; Macdonald, Andrew J; Natterer, Fabian D; Yang, Kai; Willke, Philip; Lutz, Christopher P; Heinrich, Andreas J

    2017-05-01

    Spin resonance provides the high-energy resolution needed to determine biological and material structures by sensing weak magnetic interactions. In recent years, there have been notable achievements in detecting and coherently controlling individual atomic-scale spin centres for sensitive local magnetometry. However, positioning the spin sensor and characterizing spin-spin interactions with sub-nanometre precision have remained outstanding challenges. Here, we use individual Fe atoms as an electron spin resonance (ESR) sensor in a scanning tunnelling microscope to measure the magnetic field emanating from nearby spins with atomic-scale precision. On artificially built assemblies of magnetic atoms (Fe and Co) on a magnesium oxide surface, we measure that the interaction energy between the ESR sensor and an adatom shows an inverse-cube distance dependence (r(-3.01±0.04)). This demonstrates that the atoms are predominantly coupled by the magnetic dipole-dipole interaction, which, according to our observations, dominates for atom separations greater than 1 nm. This dipolar sensor can determine the magnetic moments of individual adatoms with high accuracy. The achieved atomic-scale spatial resolution in remote sensing of spins may ultimately allow the structural imaging of individual magnetic molecules, nanostructures and spin-labelled biomolecules.

  4. Atomic-scale sensing of the magnetic dipolar field from single atoms

    NASA Astrophysics Data System (ADS)

    Choi, Taeyoung; Paul, William; Rolf-Pissarczyk, Steffen; MacDonald, Andrew J.; Natterer, Fabian D.; Yang, Kai; Willke, Philip; Lutz, Christopher P.; Heinrich, Andreas J.

    2017-05-01

    Spin resonance provides the high-energy resolution needed to determine biological and material structures by sensing weak magnetic interactions. In recent years, there have been notable achievements in detecting and coherently controlling individual atomic-scale spin centres for sensitive local magnetometry. However, positioning the spin sensor and characterizing spin-spin interactions with sub-nanometre precision have remained outstanding challenges. Here, we use individual Fe atoms as an electron spin resonance (ESR) sensor in a scanning tunnelling microscope to measure the magnetic field emanating from nearby spins with atomic-scale precision. On artificially built assemblies of magnetic atoms (Fe and Co) on a magnesium oxide surface, we measure that the interaction energy between the ESR sensor and an adatom shows an inverse-cube distance dependence (r-3.01±0.04). This demonstrates that the atoms are predominantly coupled by the magnetic dipole-dipole interaction, which, according to our observations, dominates for atom separations greater than 1 nm. This dipolar sensor can determine the magnetic moments of individual adatoms with high accuracy. The achieved atomic-scale spatial resolution in remote sensing of spins may ultimately allow the structural imaging of individual magnetic molecules, nanostructures and spin-labelled biomolecules.

  5. 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).

  6. Atomic scale quantum circuits in Si

    NASA Astrophysics Data System (ADS)

    Dusko, A.; Korkusinski, M.; Saraiva, A.; Delgado, A.; Koiller, B.; Hawrylak, P.

    The atomic scale circuits in Si are now realized by manipulation of dangling bonds on Si surface or incorporating dopant atoms in Si by STM techniques. We describe the electronic properties of these atomic scale quantum dot circuits (QDC) by the extended Hubbard-Kanamori Hamiltonian (HK), including on site Coulomb repulsion (U) and interdot hopping (t) , direct interaction (V) and exchange (J) terms. The interdot terms strongly depend on dopant position (RD) in Si lattice--small changes in RD strongly impact t, Vand J. We study how disorder in RD impacts QDC electronic properties, in particular the interplay of disorder and interactions. With no disorder in RD the energy spectrum (ES) of quantum dot chain at half-filling as a function of U / t (V , J = 0) shows a transition from ES dominated by kinetic energy (U / t < < 1) to ES dominated by Coulomb interactions for U / t > > 1 . The excited states group by single particle energy spacing (Hubbard bands) for weak (strong) interactions. In the weak interaction regime, disorder leads to localization, which strongly affects the electronic properties. We explore the effect of interactions and disorder on HK atomic scale circuits and potential many-body localized phases using Lanczos and Density Matrix Renormalization Group approaches.

  7. 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.

  8. Manipulating spins at the atomic scale

    NASA Astrophysics Data System (ADS)

    Stepanyuk, Valeri

    2012-02-01

    The control over magnetic states down to a single atomic spin on a surface is of great importance for future spintronics devices. We present the state of the art ab initio studies of magnetic and transport properties of atomic-scale nanostructures on metal surfaces. We demonstrate that the spin direction of single adatoms can be controlled by a magnetic STM tip [1]. We reveal that applying an external electric field it is possible to switch small clusters on surfaces with magnetic bi-or multistability between their different magnetic states [2]. We show that a spin-polarization in atomic-scale nanostructures [3] could be manipulated at the atomic-scale by electric field [4]. Our studies give a clear evidence that transport properties of magnetic nanostructures can be tailored on an scale of 1 nm exploiting a spin-dependent quantum confinement [3,5]. [4pt] [1] K. Tao, V.S. Stepanyuk, W. Hergert, I. Rungger,S. Sanvito, P. Bruno, Phys. Rev. Lett. 103, 057202 (2009).[0pt] [2] N. N. Negulyaev, V.S. Stepanyuk, W. Hergert, J. Kirschner, Phys. Rev. Lett. 106, 037202 (2011).[0pt] [3] H. Oka, P.A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V.S. Stepanyuk, D. Sander, J. Kirschner, Science 327, 843 (2010).[0pt] [4] P.A. Ignatiev and V.S. Stepanyuk, Phys. Rev. B 84, 075421 (2011).[0pt] [5] H. Oka, K. Tao, S. Wedekind, G. Rodary, V.S. Stepanyuk, D. Sander, J. Kirschner, Phys. Rev. Lett.107, 187201 (2011).

  9. Atomic Scale Engines: Cars and Wheels

    NASA Astrophysics Data System (ADS)

    Porto, Markus; Urbakh, Michael; Klafter, Joseph

    2000-06-01

    We introduce a new approach to build microscopic engines on the atomic scale that move translationally or rotationally and can perform useful functions such as the pulling of a cargo. Characteristic of these engines is the possibility to determine dynamically the directionality of the motion. The approach is based on the transformation of the fed energy to directed motion through a dynamical competition between the intrinsic lengths of the moving object and the supporting carrier.

  10. Atomic-scale tomography: a 2020 vision.

    PubMed

    Kelly, Thomas F; Miller, Michael K; Rajan, Krishna; Ringer, Simon P

    2013-06-01

    Atomic-scale tomography (AST) is defined and its place in microscopy is considered. Arguments are made that AST, as defined, would be the ultimate microscopy. The available pathways for achieving AST are examined and we conclude that atom probe tomography (APT) may be a viable basis for AST on its own and that APT in conjunction with transmission electron microscopy is a likely path as well. Some possible configurations of instrumentation for achieving AST are described. The concept of metaimages is introduced where data from multiple techniques are melded to create synergies in a multidimensional data structure. When coupled with integrated computational materials engineering, structure-properties microscopy is envisioned. The implications of AST for science and technology are explored.

  11. Direct measurement of intrinsic atomic scale magnetostriction.

    PubMed

    Ruffoni, M P; Pascarelli, S; Grössinger, R; Turtelli, R Sato; Bormio-Nunes, C; Pettifer, R F

    2008-10-03

    Using differential x-ray absorption spectroscopy (DiffXAS) we have measured and quantified the intrinsic, atomic-scale magnetostriction of Fe81Ga19. By exploiting the chemical selectivity of DiffXAS, the Fe and Ga local environments have been assessed individually. The enhanced magnetostriction induced by the addition of Ga to Fe was found to originate from the Ga environment, where lambda;{gamma,2}( approximately (3/2)lambda_{100}) is 390+/-40 ppm. In this environment, 001 Ga-Ga pair defects were found to exist, which mediate the magnetostriction by inducing large strains in the surrounding Ga-Fe bonds. For the first time, intrinsic, chemically selective magnetostrictive strain has been measured and quantified at the atomic level, allowing true comparison with theory.

  12. Charge relaxation resistance at atomic scale: An ab initio calculation

    NASA Astrophysics Data System (ADS)

    Wang, Bin; Wang, Jian

    2008-06-01

    We report an investigation of ac quantum transport properties of a nanocapacitor from first principles. At low frequencies, the nanocapacitor is characterized by a static electrochemical capacitance Cμ and the charge relaxation resistance Rq . We carry out a first principle calculation within the nonequilibrium Green’s function formalism. In particular, we investigate charge relaxation resistance of a single carbon atom as well as two carbon atoms in a nanocapacitor made of a capped carbon nanotube (CNT) and an alkane chain connected to a bulk Si. The nature of charge relaxation resistance is predicted for this nanocapacitor. Specifically, we find that the charge relaxation resistance shows resonant behavior and it becomes sharper as the distance between plates of nanocapacitor increases. If there is only one transmission channel dominating the charge transport through the nanocapacitor, the charge relaxation resistance Rq is half of resistance quantum h/2e2 . This result shows that the theory of charge relaxation resistance applies at atomic scale.

  13. 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.

  14. Molecular transport through capillaries made with atomic-scale precision

    NASA Astrophysics Data System (ADS)

    Radha, B.; Esfandiar, A.; Wang, F. C.; Rooney, A. P.; Gopinadhan, K.; Keerthi, A.; Mishchenko, A.; Janardanan, A.; Blake, P.; Fumagalli, L.; Lozada-Hidalgo, M.; Garaj, S.; Haigh, S. J.; Grigorieva, I. V.; Wu, H. A.; Geim, A. K.

    2016-10-01

    Nanometre-scale pores and capillaries have long been studied because of their importance in many natural phenomena and their use in numerous applications. A more recent development is the ability to fabricate artificial capillaries with nanometre dimensions, which has enabled new research on molecular transport and led to the emergence of nanofluidics. But surface roughness in particular makes it challenging to produce capillaries with precisely controlled dimensions at this spatial scale. Here we report the fabrication of narrow and smooth capillaries through van der Waals assembly, with atomically flat sheets at the top and bottom separated by spacers made of two-dimensional crystals with a precisely controlled number of layers. We use graphene and its multilayers as archetypal two-dimensional materials to demonstrate this technology, which produces structures that can be viewed as if individual atomic planes had been removed from a bulk crystal to leave behind flat voids of a height chosen with atomic-scale precision. Water transport through the channels, ranging in height from one to several dozen atomic planes, is characterized by unexpectedly fast flow (up to 1 metre per second) that we attribute to high capillary pressures (about 1,000 bar) and large slip lengths. For channels that accommodate only a few layers of water, the flow exhibits a marked enhancement that we associate with an increased structural order in nanoconfined water. Our work opens up an avenue to making capillaries and cavities with sizes tunable to ångström precision, and with permeation properties further controlled through a wide choice of atomically flat materials available for channel walls.

  15. Initial corrosion observed on the atomic scale.

    PubMed

    Renner, F U; Stierle, A; Dosch, H; Kolb, D M; Lee, T-L; Zegenhagen, J

    2006-02-09

    Corrosion destroys more than three per cent of the world's GDP. Recently, the electrochemical decomposition of metal alloys has been more productively harnessed to produce porous materials with diverse technological potential. High-resolution insight into structure formation during electrocorrosion is a prerequisite for an atomistic understanding and control of such electrochemical surface processes. Here we report atomic-scale observations of the initial stages of corrosion of a Cu3Au111 single crystal alloy within a sulphuric acid solution. We monitor, by in situ X-ray diffraction with picometre-scale resolution, the structure and chemical composition of the electrolyte/alloy interface as the material decomposes. We reveal the microscopic structural changes associated with a general passivation phenomenon of which the origin has been hitherto unclear. We observe the formation of a gold-enriched single-crystal layer that is two to three monolayers thick, and has an unexpected inverted (CBA-) stacking sequence. At higher potentials, we find that this protective passivation layer dewets and pure gold islands are formed; such structures form the templates for the growth of nanoporous metals. Our experiments are carried out on a model single-crystal system. However, the insights should equally apply within a crystalline grain of an associated polycrystalline electrode fabricated from many other alloys exhibiting a large difference in the standard potential of their constituents, such as stainless steel (see ref. 5 for example) or alloys used for marine applications, such as CuZn or CuAl.

  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. 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.

  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 visualization of inertial dynamics.

    PubMed

    Lindenberg, A M; Larsson, J; Sokolowski-Tinten, K; Gaffney, K J; Blome, C; Synnergren, O; Sheppard, J; Caleman, C; Macphee, A G; Weinstein, D; Lowney, D P; Allison, T K; Matthews, T; Falcone, R W; Cavalieri, A L; Fritz, D M; Lee, S H; Bucksbaum, P H; Reis, D A; Rudati, J; Fuoss, P H; Kao, C C; Siddons, D P; Pahl, R; Als-Nielsen, J; Duesterer, S; Ischebeck, R; Schlarb, H; Schulte-Schrepping, H; Tschentscher, Th; Schneider, J; von der Linde, D; Hignette, O; Sette, F; Chapman, H N; Lee, R W; Hansen, T N; Techert, S; Wark, J S; Bergh, M; Huldt, G; van der Spoel, D; Timneanu, N; Hajdu, J; Akre, R A; Bong, E; Krejcik, P; Arthur, J; Brennan, S; Luening, K; Hastings, J B

    2005-04-15

    The motion of atoms on interatomic potential energy surfaces is fundamental to the dynamics of liquids and solids. An accelerator-based source of femtosecond x-ray pulses allowed us to follow directly atomic displacements on an optically modified energy landscape, leading eventually to the transition from crystalline solid to disordered liquid. We show that, to first order in time, the dynamics are inertial, and we place constraints on the shape and curvature of the transition-state potential energy surface. Our measurements point toward analogies between this nonequilibrium phase transition and the short-time dynamics intrinsic to equilibrium liquids.

  20. 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.

  1. Nanocharacterization: Atomic Scale Visualization with Microscopy

    NASA Astrophysics Data System (ADS)

    Broadbridge, Christine

    2007-10-01

    This workshop will include an overview presentation of nanotechnology and nanocharacterization tools (electron microscopy and atomic force microscopy) as well as examples of curricular components for middle and high school teachers. Tours/demonstrations of microscopy facilities in the IMS facility at UConn will be provided.

  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.

    PubMed

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

    2016-05-13

    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. 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.

  5. 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.

  6. 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.

  7. 3-D Atomic-Scale Mapping of Manganese Dopants in Lead Sulfide Nanowires

    SciTech Connect

    Isheim, Dieter; Kaszpurenko, Jason; Yu, Dong; Mao, Zugang; Seidman, David N.; Arslan, Ilke

    2012-03-22

    Dopants in nanowires, whether intentional or unintentional, can ultimately control the material's properties and therefore need to be understood on the atomic scale. We study vapor-liquid-solid grown manganese-doped lead sulfide nanowires by atom-probe tomography for the first time for lead salt materials. The three-dimensional chemical concentration maps at the atomic scale demonstrate a radial distribution profile of Mn ions, with a concentration of only 0.18 at.% and 0.01 at.% for MnCl2 and Mn-acetate precursors, respectively. The ability to characterize these small concentrations of dopant atoms in Pb1-xMnxS nanowires (x = 0.0036 and 0.0002), important for spintronic and thermoelectric devices, sets a platform for similar analyses for all nanostructures. First-principles calculations confirm that Mn atoms substitute for Pb in the PbS structure.

  8. Atomic scale contact formation: A combined Scanning Tunneling Microscopy (STM) and Atomic Force Microscopy (AFM) study

    NASA Astrophysics Data System (ADS)

    Hagedorn, Till; El Ouali, Mehdi; Miyahara, Yoichi; Grütter, Peter

    2008-03-01

    We are investigating contact formation at the atomic scale, in particular the interplay of forces and conductivity [1]. As it has been shown (e.g. in the case of C60 in between a STM tip and an Au(111) sample [2]), the conductivity in molecular junctions depends strongly on the contact geometry. In order to fully characterize the junction, we use a homebuilt ultra high vacuum (UHV) (p < 10-10 mbar) microscope which runs in simultaneous scanning tunneling microscope (STM) and atomic force microscope (AFM) modes. Additionally we image the STM tip structure with field ion microscopy (FIM) prior to using it in our experiments [3]. In order to realize a controlled contact we use the STM tip as one electrode and the sample as counter electrode. We are investigating bare Au(111) samples and W STM tips as an example of a nano metal-metal contact and one C60 molecule sandwiched between the W-tip and the Au(111) sample as a model for a controlled metal-molecule-metal contact. We will present new measurements of I(z), F(z) and dI/dV (z) curves of the above mentioned systems, where z is the tip-sample separation as well as images of the sample and tip structure. [1] Sun et. al. PRB 71 193407, 2005 [2] De Menech et. al. PRB 73, 155407, 2006 [3] Lucier et. al. PRB 72, 235420, 2005

  9. Multiple atomic scale solid surface interconnects for atom circuits and molecule logic gates.

    PubMed

    Joachim, C; Martrou, D; Rezeq, M; Troadec, C; Jie, Deng; Chandrasekhar, N; Gauthier, S

    2010-03-05

    The scientific and technical challenges involved in building the planar electrical connection of an atomic scale circuit to N electrodes (N > 2) are discussed. The practical, laboratory scale approach explored today to assemble a multi-access atomic scale precision interconnection machine is presented. Depending on the surface electronic properties of the targeted substrates, two types of machines are considered: on moderate surface band gap materials, scanning tunneling microscopy can be combined with scanning electron microscopy to provide an efficient navigation system, while on wide surface band gap materials, atomic force microscopy can be used in conjunction with optical microscopy. The size of the planar part of the circuit should be minimized on moderate band gap surfaces to avoid current leakage, while this requirement does not apply to wide band gap surfaces. These constraints impose different methods of connection, which are thoroughly discussed, in particular regarding the recent progress in single atom and molecule manipulations on a surface.

  10. 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.

  11. Two-dimensional superconductors with atomic-scale thickness

    NASA Astrophysics Data System (ADS)

    Uchihashi, Takashi

    2017-01-01

    Recent progress in two-dimensional superconductors with atomic-scale thickness is reviewed mainly from the experimental point of view. The superconducting systems treated here involve a variety of materials and forms: elemental metal ultrathin films and atomic layers on semiconductor surfaces; interfaces and superlattices of heterostructures made of cuprates, perovskite oxides, and rare-earth metal heavy-fermion compounds; interfaces of electric-double-layer transistors; graphene and atomic sheets of transition metal dichalcogenide; iron selenide and organic conductors on oxide and metal surfaces, respectively. Unique phenomena arising from the ultimate two dimensionality of the system and the physics behind them are discussed.

  12. A simple atomic-level hydrophobicity scale reveals protein interfacial structure.

    PubMed

    Kapcha, Lauren H; Rossky, Peter J

    2014-01-23

    Many amino acid residue hydrophobicity scales have been created in an effort to better understand and rapidly characterize water-protein interactions based only on protein structure and sequence. There is surprisingly low consistency in the ranking of residue hydrophobicity between scales, and their ability to provide insightful characterization varies substantially across subject proteins. All current scales characterize hydrophobicity based on entire amino acid residue units. We introduce a simple binary but atomic-level hydrophobicity scale that allows for the classification of polar and non-polar moieties within single residues, including backbone atoms. This simple scale is first shown to capture the anticipated hydrophobic character for those whole residues that align in classification among most scales. Examination of a set of protein binding interfaces establishes good agreement between residue-based and atomic-level descriptions of hydrophobicity for five residues, while the remaining residues produce discrepancies. We then show that the atomistic scale properly classifies the hydrophobicity of functionally important regions where residue-based scales fail. To illustrate the utility of the new approach, we show that the atomic-level scale rationalizes the hydration of two hydrophobic pockets and the presence of a void in a third pocket within a single protein and that it appropriately classifies all of the functionally important hydrophilic sites within two otherwise hydrophobic pores. We suggest that an atomic level of detail is, in general, necessary for the reliable depiction of hydrophobicity for all protein surfaces. The present formulation can be implemented simply in a manner no more complex than current residue-based approaches.

  13. Atomic-Scale Spectroscopy of Polydiacetylene Nanowires

    NASA Astrophysics Data System (ADS)

    Giridharagopal, Rajiv; Kelly, K. F.

    2006-03-01

    In recent years, the appeal of organic electronic devices has spurred interest in conducting polymers, such as polydiacetylene. Polydiacetylene nanowires offer numerous possibilities for application in molecular electronics, and they are a model system for understanding conduction mechanisms in polymers. We have used scanning tunneling microscopy to investigate monolayer films of pentacosadiynoic acid formed on highly ordered pyrolytic graphite using the Langmuir-Blodgett and Langmuir-Schaeffer deposition techniques and subsequently polymerized to form polydiacetylene nanowires. By applying a novel method of microwave frequency mixing at the STM tip junction, we have obtained capacitance-voltage spectroscopic data to characterize the wires across a range of bias voltages, tunneling gap resistances, and microwave mixing frequencies.

  14. Energetics of atomic scale structure changes in graphene.

    PubMed

    Skowron, Stephen T; Lebedeva, Irina V; Popov, Andrey M; Bichoutskaia, Elena

    2015-05-21

    The presence of defects in graphene has an essential influence on its physical and chemical properties. The formation, behaviour and healing of defects are determined by energetic characteristics of atomic scale structure changes. In this article, we review recent studies devoted to atomic scale reactions during thermally activated and irradiation-induced processes in graphene. The formation energies of vacancies, adatoms and topological defects are discussed. Defect formation, healing and migration are quantified in terms of activation energies (barriers) for thermally activated processes and by threshold energies for processes occurring under electron irradiation. The energetics of defects in the graphene interior and at the edge is analysed. The effects of applied strain and a close proximity of the edge on the energetics of atomic scale reactions are overviewed. Particular attention is given to problems where further studies are required.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    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.

  17. A faster scaling in acceleration-sensitive atom interferometers

    NASA Astrophysics Data System (ADS)

    McDonald, G. D.; Kuhn, C. C. N.; Bennetts, S.; Debs, J. E.; Hardman, K. S.; Close, J. D.; Robins, N. P.

    2014-03-01

    Atom interferometers have been used to measure acceleration with at best a T2 scaling in sensitivity as the interferometer time T is increased. This limits the sensitivity to acceleration which is theoretically achievable by these configurations for a given frequency of acceleration. We predict and experimentally measure the acceleration-sensitive phase shift of a large-momentum-transfer atom interferometer based upon Bloch oscillations. Using this novel interferometric scheme we demonstrate an improved scaling of sensitivity which will scale as T3. This enhanced scaling will allow an increase in achievable sensitivity for any given frequency of an oscillatory acceleration signal, which will be of particular use for inertial and navigational sensors, and proposed gravitational wave detectors. A straightforward extension should allow a T4 scaling in acceleration sensitivity.

  18. Solution measurements yield atomic scale resolution

    NASA Astrophysics Data System (ADS)

    Mendez, Derek; Sung, Jongmin; Ratner, Daniel; Levard, Clement; Michel, Marc; Brown, Gordon; Doniach, Sebastian

    2013-03-01

    A conventional measure on a solution of identical non-interacting particles (e.g. a dilute solution of proteins) is the scattering averaged over all particle orientations. Such scattering results in a 1-D profile, e.g. the standard powder diffraction rings. Here, we aim to recover information that is averaged out in such a measurement. By recording many short, bright X-ray pulses one can obtain the scattering fluctuation, i.e. the 2-photon correlation function. Intensity correlations arise from double scattering events in which two photons from an incoming beam scatter off the same particle, belonging to an ensemble of randomly oriented particles. The double scattering must occur during a single exposure, and before the scatterer has undergone significant diffusion. At wide angles, such correlations have the potential to yield Å-scale single-particle structural information. The problem is to extract correlated events from a background of uncorrelated single-photon scattering events. This is done by forming statistics over an ensemble of correlation measurements and comparing to correlations between uncorrelated pairs of exposures. Samples range from naturally occurring nano-minerals measured using focused synchrotron X-rays, to biomolecules measured using a free electron laser. Linac Coherent Light Source LCLS

  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. Mechanistic characterization of chloride interferences in electrothermal atomization systems

    USGS Publications Warehouse

    Shekiro, J.M.; Skogerboe, R.K.; Taylor, H.E.

    1988-01-01

    A computer-controlled spectrometer with a photodiode array detector has been used for wavelength and temperature resolved characterization of the vapor produced by an electrothermal atomizer. The system has been used to study the chloride matrix interference on the atomic absorption spectrometric determination of manganese and copper. The suppression of manganese and copper atom populations by matrix chlorides such as those of calcium and magnesium is due to the gas-phase formation of an analyte chloride species followed by the diffusion of significant fractions of these species from the atom cell prior to completion of the atomization process. The analyte chloride species cannot be formed when matrix chlorides with metal-chloride bond dissociation energies above those of the analyte chlorides are the principal entitles present. The results indicate that multiple wavelength spectrometry used to obtain temperature-resolved spectra is a viable tool in the mechanistic characterization of interference effects observed with electrothermal atomization systems. ?? 1988 American Chemical Society.

  1. 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.

  2. Insights derived from hydrodynamic interpretations of atomic-scale interactions

    NASA Astrophysics Data System (ADS)

    Schultz, David

    2014-05-01

    Many of the properties and much of the behavior of gaseous or plasma environments are governed by interactions at the atomic-scale, that is, interactions among electrons, photons, ions, atoms, and molecules. New insight into the fundamental dynamics of these interactions, such as how energy and momentum are transferred, can be gained by considering a hydrodynamic view of the evolution of the electronic probability density. In particular, the creation, evolution, interaction, dissipation, and asymptotic survival of zeroes of the probability density, and the corresponding vortices in the electronic probability current, play significant and often dominant roles in energy and momentum transfer that has not heretofore been well recognized. Recent work to elucidate the role of these phenomena in atomic collisions and photoionization will be described as well as collaboration with the Frankfurt group to experimentally demonstrate the persistence of the predicted zeroes to macroscopic scales in reaction microscope measurements.

  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. 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

  5. How predictable is plastic damage at the atomic scale?

    NASA Astrophysics Data System (ADS)

    Li, D.; Bucholz, E. W.; Peterson, G.; Reich, B. J.; Russ, J. C.; Brenner, D. W.

    2017-02-01

    The title of this letter implies two questions: To what degree is plastic damage inherently predictable at the atomic scale, and can this predictability be quantified? We answer these questions by combining image analysis with molecular dynamics (MD) simulation to quantify similarities between atomic structures of plastic damage in a database of strained copper bi-crystals. We show that a manifold of different outcomes can originate ostensibly from the same initial structure, but that with this approach complex plastic damage within this manifold can be statistically connected to the initial structure. Not only does this work introduce a powerful approach for analyzing MD simulations of a complex plastic damage but also provides a much needed and critical framework for analyzing and organizing atomic-scale microstructural databases.

  6. Nanoscale Characterization of Fault Roughness by Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Thom, C.; Brodsky, E. E.; Goldsby, D. L.; Candela, T.; Carpick, R. W.

    2015-12-01

    Frictional properties of laboratory and natural fault surfaces are controlled by the collective behavior of microscopic asperity contacts. A fundamental parameter that determines the spatial distribution and average size of asperity contacts on a fault surface is the roughness at all length scales. Average contact sizes for laboratory friction experiments are inferred to be of order 1 to 10 μm, but contact sizes on natural faults are comparatively unknown. Previous studies have quantified surface roughness of exhumed faults over length scales of microns to tens of meters, but roughness at sub-micron length scales has rarely been determined. For length scales of tens of microns and larger, self-affine roughness is observed, exhibiting anisotropic scaling with a Hurst exponent of 0.6 in the slip-parallel direction and 0.8 in the slip-perpendicular direction (Candela et al., 2012). Using intermittent contact atomic force microscopy (AFM), we have probed natural fault surfaces over profile lengths as large as ~100 μm with nanometer resolution in the slip-parallel and slip-perpendicular directions and sub-nanometer resolution in the third dimension. Surface roughness at length scales of tens of microns and smaller also demonstrates a self-affine character, but characterized by a Hurst exponent of 0.7 in both the slip-parallel and slip-perpendicular directions, in contrast to the different slip-parallel and slip-perpendicular values cited above. Taken together, our data and existing roughness data for several other faults demonstrate self-affine geometry over ~13 orders of magnitude in lateral length scale, to scales as small as 10 nm. Roughness measurements in the sub-micron regime allow us to use contact theory to estimate the real area of contact, the mean pressure, and the distribution of contact stresses on a rough fault surface. Calculations using our measured roughness show that contact stresses for asperities microns and smaller in size are large enough to

  7. 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

  8. 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

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

    DOE PAGES

    Jesse, Stephen; Borisevich, Albina Y.; Fowlkes, Jason D.; ...

    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

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

    SciTech Connect

    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 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 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.

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

    SciTech Connect

    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 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 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.

  12. 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.

  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 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.

  15. Atomic-scale deformation in N-doped carbon nanotubes.

    PubMed

    Sun, Chia-Liang; Wang, Houng-Wei; Hayashi, Michitoshi; Chen, Li-Chyong; Chen, Kuei-Hsien

    2006-07-05

    We present the N-doping induced atomic-scale structural deformation in N-doped carbon nanotubes by using density functional theory calculations. For substitutional N-doped nanotube clusters, the N dopant with an excess electron lone pair exhibits the high negative charge, and the homogeneously distributed dopants enlarge the tube diameter in both zigzag and armchair cases. On the other hand, in pyridine-like N-doped ones, the concentrated N atoms result in a positively curved graphene layer and, thus, can be responsible for tube wall roughness and the formation of interlinked structures.

  16. pH in atomic scale simulations of electrochemical interfaces.

    PubMed

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

    2013-07-07

    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.

  17. 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

  18. 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.

  19. Atomic-scale imaging of dopant atoms and clusters in Yb-doped optical fibers

    NASA Astrophysics Data System (ADS)

    Najafi, H.; Pilz, S.; El Sayed, A.; Boas, J.; Kummer, D.; Romano, V.

    2016-04-01

    Fabrication of Ytterbium-doped active fibers with different designs, compositions and high Yb concentration has attracted an intense interest. For making highly Yb-doped fibers, co-dopants like phosphorous (P) and aluminum (Al) are also employed in order to modify refractive index and increase Yb solubility, avoiding clusters and phase segregations. Indeed, Yb-clustering results in quenching effects and increased propagation losses due to energy transfer between clustered ions. Therefore, the chemical composition and phase homogeneity of the fiber core have key influences on the performance of an active fiber. However, conventional fabrication techniques such as MCVD (modified chemical vapor deposition) and OVD (outside vapor deposition) are approaching the limit. In this contribution, we have developed an approach for fabrication of such active fibres based on granulated silica derived from the sol-gel process. The advantage of this method is the fabrication of active fibers with high dopant contents and homogeneity. Here, using high angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) in atomic scale, we report the direct, nano-scale and atomic-resolution observation of individual Yb dopant and co-dopant (i.e. Al, P) atoms for different fabricated fibers. The chemical mapping from STEM-EDX shows an extremely homogeneous distribution of the dopants and co-dopants in nano-scale for our fabrication protocol. However in atomic resolution, we also identified the possible Yb clusters in the range of 10 atoms within the core structure. The size, structure, and distribution of these clusters are determined with an Yb-atom detection efficiency of almost 100% by STEM.

  20. Atomic and close-to-atomic scale manufacturing—A trend in manufacturing development

    NASA Astrophysics Data System (ADS)

    Fang, Fengzhou

    2016-12-01

    Manufacturing is the foundation of a nation's economy. It is the primary industry to promote economic and social development. To accelerate and upgrade China's manufacturing sector from "precision manufacturing" to "high-performance and high-quality manufacturing", a new breakthrough should be found in terms of achieving a "leap-frog development". Unlike conventional manufacturing, the fundamental theory of "Manufacturing 3.0" is beyond the scope of conventional theory; rather, it is based on new principles and theories at the atomic and/or closeto- atomic scale. Obtaining a dominant role at the international level is a strategic move for China's progress.

  1. Atomic force microscopy-based characterization and design of biointerfaces

    NASA Astrophysics Data System (ADS)

    Alsteens, David; Gaub, Hermann E.; Newton, Richard; Pfreundschuh, Moritz; Gerber, Christoph; Müller, Daniel J.

    2017-03-01

    Atomic force microscopy (AFM)-based methods have matured into a powerful nanoscopic platform, enabling the characterization of a wide range of biological and synthetic biointerfaces ranging from tissues, cells, membranes, proteins, nucleic acids and functional materials. Although the unprecedented signal-to-noise ratio of AFM enables the imaging of biological interfaces from the cellular to the molecular scale, AFM-based force spectroscopy allows their mechanical, chemical, conductive or electrostatic, and biological properties to be probed. The combination of AFM-based imaging and spectroscopy structurally maps these properties and allows their 3D manipulation with molecular precision. In this Review, we survey basic and advanced AFM-related approaches and evaluate their unique advantages and limitations in imaging, sensing, parameterizing and designing biointerfaces. It is anticipated that in the next decade these AFM-related techniques will have a profound influence on the way researchers view, characterize and construct biointerfaces, thereby helping to solve and address fundamental challenges that cannot be addressed with other techniques.

  2. 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

  3. 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.

  4. Atomic force microscopy characterization of cellulose nanocrystals

    Treesearch

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

    2010-01-01

    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...

  5. Characterization of an atomic hydrogen source for charge exchange experiments

    SciTech Connect

    Leutenegger, M. A.; Betancourt-Martinez, G. L.; Hell, N.; Kelley, R. L.; Kilbourne, C. A.; Porter, F. S.

    2016-11-15

    We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

  6. Characterization of an atomic hydrogen source for charge exchange experiments

    NASA Astrophysics Data System (ADS)

    Leutenegger, M. A.; Beiersdorfer, P.; Betancourt-Martinez, G. L.; Brown, G. V.; Hell, N.; Kelley, R. L.; Kilbourne, C. A.; Magee, E. W.; Porter, F. S.

    2016-11-01

    We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

  7. Characterization of an Atomic Hydrogen Source for Charge Exchange Experiments

    NASA Technical Reports Server (NTRS)

    Leutenegger, M. A.; Beierdorfer, P.; Betancourt-Martinez, G. L.; Brown, G. V.; Hell, N; Kelley, R. L.; Kilbourne, C. A.; Magee, E. W.; Porter, F. S.

    2016-01-01

    We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source byinjecting the mixed atomic and molecular output of the source into an electron beam ion trapcontaining highly charged ions and recording the x-ray spectrum generated by charge exchangeusing a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchangestate-selective capture cross sections are very different for atomic and molecular hydrogen incidenton the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

  8. 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

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

    DOE PAGES

    Vasudevan, Rama K.; Tselev, Alexander; Baddorf, Arthur P.; ...

    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

  10. 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.

  11. 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.

  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. Can dielectric spheres accurately model atomic-scale interactions?

    NASA Astrophysics Data System (ADS)

    Obolensky, O. I.; Doerr, T. P.; Ogurtsov, A. Y.; Yu, Yi-Kuo

    2016-10-01

    We calculate the polarization portion of electrostatic interactions at the atomic scale using quantum-mechanical methods such as density functional theories (DFT) and the coupled cluster approach, and using classical methods such as a surface charge method and a polarizable force field. The agreement among various methods is investigated. Using the coupled clusters method CCSD(T) with large basis sets as the reference, we find that for systems comprising two to six atoms and ions in S-states the classical surface charge method performs much better than commonly used DFT methods with moderate basis sets such as B3LYP/6-31G(d,p). The remarkable performance of the classical approach comes as a surprise. The present results indicate that the use of a rigorous formalism of classical electrostatics can be better justified for determining molecular interactions at intermediate distances than some of the widely used methods of quantum chemistry.

  14. Atomic scale structure investigations of epitaxial Fe/Cr multilayers

    NASA Astrophysics Data System (ADS)

    Kąc, M.; Morgiel, J.; Polit, A.; Zabila, Y.; Marszałek, M.

    2014-06-01

    Fe/Cr multilayers were deposited by molecular beam epitaxy on the MgO(1 0 0) substrate. Structural properties of the samples were analyzed by low energy electron diffraction, high resolution transmission electron microscopy (HRTEM), as well as by X-ray reflectivity, conversion electron Mössbauer spectroscopy (CEMS) and Auger electron spectroscopy. Investigations revealed multilayered system built of well-ordered Fe and Cr thin films with (1 0 0) orientation. A high geometrical perfection of the system, i.e. planar form of interfaces and reproducible thickness of layers, was also proven. Fe/Cr interface roughness was determined to be 2-3 atomic layers. CEMS studies allowed to analyze at atomic scale the structure of buried Fe/Cr interfaces, as well as to distinguish origin of interface roughness. Roughnesses resulting from interface corrugations and from the Fe-Cr interdiffusion at interfaces were observed. Fe/Cr multilayers showed strong antiferromagnetic coupling of Fe layers.

  15. Atomic-scale simulation of adhesion between metallic surfaces

    SciTech Connect

    Taylor, P.A.

    1990-01-01

    We have performed MD simulations of adhesive phenomena, on an atomic scale, between metals possessing both smooth and stepped-surfaces. Studies of adhesion between identical metals, consisting of either Au, Cu, or Ni, with (001) or (111) orientations, reveal the existence of adhesive avalanches as the bodies are brought to within a critical separation ({approximately}2 {angstrom}). That is, as the surfaces approach one another, one or both surface layers becomes unstable, and abruptly moves toward the other. This signals a transition from an initial system with two distinct surfaces to one possessing no identifiable surfaces. The presence of adhesive avalanches will pose difficulties in determining adhesive forces and energies by means of atomic force microscopy at sub-nanometer separations of probe tip and sample surface. 7 refs., 3 figs.

  16. 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

  17. Magnetoencephalography with a chip-scale atomic magnetometer.

    PubMed

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

    2012-05-01

    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 mm(3) inside a sensor head of volume 1 cm(3) 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.

  18. Visualizing Atomic-Scale Negative Differential Resistance in Bilayer Graphene

    NASA Astrophysics Data System (ADS)

    Kim, Keun Su; Kim, Tae-Hwan; Walter, Andrew L.; Seyller, Thomas; Yeom, Han Woong; Rotenberg, Eli; Bostwick, Aaron

    2013-01-01

    We investigate the atomic-scale tunneling characteristics of bilayer graphene on silicon carbide using the scanning tunneling microscopy. The high-resolution tunneling spectroscopy reveals an unexpected negative differential resistance (NDR) at the Dirac energy, which spatially varies within the single unit cell of bilayer graphene. The origin of NDR is explained by two near-gap van Hove singularities emerging in the electronic spectrum of bilayer graphene under a transverse electric field, which are strongly localized on two sublattices in different layers. Furthermore, defects near the tunneling contact are found to strongly impact on NDR through the electron interference. Our result provides an atomic-level understanding of quantum tunneling in bilayer graphene, and constitutes a useful step towards graphene-based tunneling devices.

  19. Capturing atomic-scale carrier dynamics with electrons

    NASA Astrophysics Data System (ADS)

    Baum, Peter; Krausz, Ferenc

    2017-09-01

    Light-driven electronic motion unfolds on times as short as the cycle period of light and on length scales as small as the distance between two neighboring atoms in a molecule. Visualizing fundamental light-matter interactions therefore requires access to attosecond and picometer dimensions. Here we report on a potential unification of electron diffraction and microscopy with attosecond technology, which could provide a full space-time access to elementary electronic processes in matter and materials. We review recent progress in ultrafast diffraction and microscopy towards temporal resolutions approaching 10 fs by use of state-of-the-art microwave technology and discuss our latest findings on all-optical compression approaches for reaching sub-femtosecond, sub-optical-cycle resolution. Four-dimensional electron diffraction with attosecond-picometer resolution will access all dynamics outside the atomic core, offering an all-embracing insight into fundamental electron-nuclear dynamics of complex materials.

  20. Significant improvements in stability and reproducibility of atomic-scale atomic force microscopy in liquid

    NASA Astrophysics Data System (ADS)

    Akrami, S. M. R.; Nakayachi, H.; Watanabe-Nakayama, T.; Asakawa, H.; Fukuma, T.

    2014-11-01

    Recent advancement of dynamic-mode atomic force microscopy (AFM) for liquid-environment applications enabled atomic-scale studies on various interfacial phenomena. However, instabilities and poor reproducibility of the measurements often prevent systematic studies. To solve this problem, we have investigated the effect of various tip treatment methods for atomic-scale imaging and force measurements in liquid. The tested methods include Si coating, Ar plasma, Ar sputtering and UV/O3 cleaning. We found that all the methods provide significant improvements in both the imaging and force measurements in spite of the tip transfer through the air. Among the methods, we found that the Si coating provides the best stability and reproducibility in the measurements. To understand the origin of the fouling resistance of the cleaned tip surface and the difference between the cleaning methods, we have investigated the tip surface properties by x-ray photoelectron spectroscopy and contact angle measurements. The results show that the contaminations adsorbed on the tip during the tip transfer through the air should desorb from the surface when it is immersed in aqueous solution due to the enhanced hydrophilicity by the tip treatments. The tip surface prepared by the Si coating is oxidized when it is immersed in aqueous solution. This creates local spots where stable hydration structures are formed. For the other methods, there is no active mechanism to create such local hydration sites. Thus, the hydration structure formed under the tip apex is not necessarily stable. These results reveal the desirable tip properties for atomic-scale AFM measurements in liquid, which should serve as a guideline for further improvements of the tip treatment methods.

  1. 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.

  2. Electrical and optical characterization of atomically thin WS₂.

    PubMed

    Georgiou, Thanasis; Yang, Huafeng; Jalil, Rashid; Chapman, James; Novoselov, Kostya S; Mishchenko, Artem

    2014-07-21

    Atomically thin layers of materials, which are just a few atoms in thickness, present an attractive option for future electronic devices. Herein we characterize, optically and electronically, atomically thin tungsten disulphide (WS2), a layered semiconductor. We provide the distinctive Raman and photoluminescence signatures for single layers, and prepare field-effect transistors where atomically thin WS2 serves as the conductive channel. The transistors present mobilities μ = 10 cm(2) V(-1) s(-1) and exhibit ON/OFF ratios exceeding 100,000. Our results show that WS2 is an attractive option for applications in electronic and optoelectronic devices and pave the way for further studies in this two-dimensional material.

  3. Advancing Atomic Scale Quantification of Interface Structure and Chemistry via Scanning Transmission Electron Microscopy

    NASA Astrophysics Data System (ADS)

    Dycus, Joseph Houston

    Electron microscopy is a powerful tool to characterize materials from the micro to atomic scale. Scanning transmission electron microscopy (STEM) has become notably important with resolution within the Angstrom regime. Such resolution provides information on the relationship between atomic structure and material properties. In addition, breakthroughs in spectroscopy have provided elemental mapping of individual atom columns leading to information such as chemical segregation. Although STEM is a powerful tool, its widespread use is relatively recent, leaving many opportunities to employ STEM to discover new information in materials systems and develop techniques to further advance capabilities of the instrument. In this work, the combination of aberration-corrected STEM imaging and spectroscopy are employed to identify relationships between structure and chemistry in materials systems for interfaces and bulk materials. Further, by building upon recently developed revolving STEM (RevSTEM), a calibration scheme has been developed to reduce scan distortion in imaging, enabling highly precise and accurate determination of atom column positions. Additionally, pathways for improving the signal-to-noise in energy dispersive X-ray mapping are shown. By a combination highly accurate distance mapping and atomic scale EDS, important materials relationships can be determined such as the effects of elemental segregation on strain and changes in the local bonding environment at surface reconstructions.

  4. Atomic-scale sharpening of silicon tips in noncontact atomic force microscopy.

    PubMed

    Caciuc, V; Hölscher, H; Blügel, S; Fuchs, H

    2006-01-13

    The atomic-scale stability of clean silicon tips used in noncontact atomic force microscopy (NC-AFM) is simulated by ab initio calculations based on density functional theory. The tip structures are modeled by silicon clusters with and termination. For the often assumed Si(111)-type tip we observe the sharpening of the initially blunt tip via short-range chemical forces during the first approach and retraction cycle. The structural changes corresponding to this intrinsic process are irreversible and lead to stable NC-AFM imaging conditions. In opposition to the picture used in literature, the Si(001)-type tip does not exhibit the so-called "two-dangling bond" feature as a bulklike termination suggests.

  5. In situ generation and atomic scale imaging of slip traces with atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Oele, W. F.; Kerssemakers, J. W. J.; De Hosson, J. Th. M.

    1997-12-01

    We have designed, constructed, and tested a three-point bending system for in situ studies of slip in ionic crystals with an atomic force microscope (AFM). The work is aimed at developing a novel instrumental attachment for an in situ study of plastic deformation. The bending system is installed inside the optical head of the AFM on top of the piezoelectric scanner. Since the bending should not obstruct scanning, a piezocrystal is used for bending as well as an external stepper motor, which is connected with a screw in the bending system via a flexible shaft. The bending system performs over a relatively wide, continuous deflection range. The operation of the three-point bending system is illustrated by experiments on an ionic material in which the effect of macroscopic bending is demonstrated at an atomic scale.

  6. 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

  7. 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

    2015-11-24

    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.

  8. Quantitative bond energetics in atomic-scale junctions.

    PubMed

    Aradhya, Sriharsha V; Nielsen, Aileen; Hybertsen, Mark S; Venkataraman, Latha

    2014-07-22

    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. We extract bond energies for junctions formed through metallic bonds as well as metal-molecule link bonds from atomic force microscope data and find that our results are in excellent quantitative agreement with density functional theory based calculations for exemplary junction structures. Furthermore, measurements from a large number of junctions can be collapsed to a single, universal force-extension curve, thus revealing a surprising degree of similarity in the overall shape of the potential surface that governs these chemical bonds. Compared to previous studies under ambient conditions where analysis was confined to trends in rupture force, our approach significantly expands the quantitative information extracted from these measurements, particularly allowing analysis of the trends in bond energy directly.

  9. Precision atomic beam density characterization by diode laser absorption spectroscopy

    SciTech Connect

    Oxley, Paul; Wihbey, Joseph

    2016-09-15

    We provide experimental and theoretical details of a simple technique to determine absolute line-of-sight integrated atomic beam densities based on resonant laser absorption. In our experiments, a thermal lithium beam is chopped on and off while the frequency of a laser crossing the beam at right angles is scanned slowly across the resonance transition. A lock-in amplifier detects the laser absorption signal at the chop frequency from which the atomic density is determined. The accuracy of our experimental method is confirmed using the related technique of wavelength modulation spectroscopy. For beams which absorb of order 1% of the incident laser light, our measurements allow the beam density to be determined to an accuracy better than 5% and with a precision of 3% on a time scale of order 1 s. Fractional absorptions of order 10{sup −5} are detectable on a one-minute time scale when we employ a double laser beam technique which limits laser intensity noise. For a lithium beam with a thickness of 9 mm, we have measured atomic densities as low as 5 × 10{sup 4} atoms cm{sup −3}. The simplicity of our technique and the details we provide should allow our method to be easily implemented in most atomic or molecular beam apparatuses.

  10. Precision atomic beam density characterization by diode laser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Oxley, Paul; Wihbey, Joseph

    2016-09-01

    We provide experimental and theoretical details of a simple technique to determine absolute line-of-sight integrated atomic beam densities based on resonant laser absorption. In our experiments, a thermal lithium beam is chopped on and off while the frequency of a laser crossing the beam at right angles is scanned slowly across the resonance transition. A lock-in amplifier detects the laser absorption signal at the chop frequency from which the atomic density is determined. The accuracy of our experimental method is confirmed using the related technique of wavelength modulation spectroscopy. For beams which absorb of order 1% of the incident laser light, our measurements allow the beam density to be determined to an accuracy better than 5% and with a precision of 3% on a time scale of order 1 s. Fractional absorptions of order 10-5 are detectable on a one-minute time scale when we employ a double laser beam technique which limits laser intensity noise. For a lithium beam with a thickness of 9 mm, we have measured atomic densities as low as 5 × 104 atoms cm-3. The simplicity of our technique and the details we provide should allow our method to be easily implemented in most atomic or molecular beam apparatuses.

  11. Precision atomic beam density characterization by diode laser absorption spectroscopy.

    PubMed

    Oxley, Paul; Wihbey, Joseph

    2016-09-01

    We provide experimental and theoretical details of a simple technique to determine absolute line-of-sight integrated atomic beam densities based on resonant laser absorption. In our experiments, a thermal lithium beam is chopped on and off while the frequency of a laser crossing the beam at right angles is scanned slowly across the resonance transition. A lock-in amplifier detects the laser absorption signal at the chop frequency from which the atomic density is determined. The accuracy of our experimental method is confirmed using the related technique of wavelength modulation spectroscopy. For beams which absorb of order 1% of the incident laser light, our measurements allow the beam density to be determined to an accuracy better than 5% and with a precision of 3% on a time scale of order 1 s. Fractional absorptions of order 10(-5) are detectable on a one-minute time scale when we employ a double laser beam technique which limits laser intensity noise. For a lithium beam with a thickness of 9 mm, we have measured atomic densities as low as 5 × 10(4) atoms cm(-3). The simplicity of our technique and the details we provide should allow our method to be easily implemented in most atomic or molecular beam apparatuses.

  12. 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.

  13. Atomic-scale age resolution of planetary events

    NASA Astrophysics Data System (ADS)

    White, L. F.; Darling, J. R.; Moser, D. E.; Reinhard, D. A.; Prosa, T. J.; Bullen, D.; Olson, D.; Larson, D. J.; Lawrence, D.; Martin, I.

    2017-05-01

    Resolving the timing of crustal processes and meteorite impact events is central to understanding the formation, evolution and habitability of planetary bodies. However, identifying multi-stage events from complex planetary materials is highly challenging at the length scales of current isotopic techniques. Here we show that accurate U-Pb isotopic analysis of nanoscale domains of baddeleyite can be achieved by atom probe tomography. Within individual crystals of highly shocked baddeleyite from the Sudbury impact structure, three discrete nanostructural domains have been isolated yielding average 206Pb/238U ages of 2,436+/-94 Ma (protolith crystallization) from homogenous-Fe domains, 1,852+/-45 Ma (impact) from clustered-Fe domains and 1,412+/-56 Ma (tectonic metamorphism) from planar and subgrain boundary structures. Baddeleyite is a common phase in terrestrial, Martian, Lunar and asteroidal materials, meaning this atomic-scale approach holds great potential in establishing a more accurate chronology of the formation and evolution of planetary crusts.

  14. 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.

  15. Microscopy of chemical-potential variations on an atomic scale

    NASA Astrophysics Data System (ADS)

    Williams, C. C.; Wickramasinghe, H. K.

    1990-03-01

    THE invention of the scanning tunnelling microscope1 (STM) has stimulated the development of several new forms of probe microscopy2-10. Here we demonstrate the use of a microscope that is capable of measuring chemical-potential variations on an atomic scale-the scanning chemical potential microscope (SCPM). The system is based on a recently developed tunnelling thermometer11, which allows the spatial mapping, on an atomic scale, of thermoelectric potential variations resulting from absorption of light, by scanning a conducting tip within tunnelling range of a conducting (or semiconducting) sample. In the SCPM, we replace the optical pump with an electrical sample heater, to generate a temperature gradient between the sample and the tunnel-current-measuring device. We measure the spatial variations in the thermoelectric voltage across the tip-sample system as the tip is scanned across the sample surface with no external bias. This signal can be shown to be equal to the product of the local gradient of chemical potential with respect to temperature and the temperature differential normal to the surface being imaged. The images obtained in this way show features that are not present in the conventional STM images.

  16. Atomic-scale age resolution of planetary events

    PubMed Central

    White, L. F.; Darling, J. R.; Moser, D. E.; Reinhard, D. A.; Prosa, T. J.; Bullen, D.; Olson, D.; Larson, D. J.; Lawrence, D.; Martin, I.

    2017-01-01

    Resolving the timing of crustal processes and meteorite impact events is central to understanding the formation, evolution and habitability of planetary bodies. However, identifying multi-stage events from complex planetary materials is highly challenging at the length scales of current isotopic techniques. Here we show that accurate U-Pb isotopic analysis of nanoscale domains of baddeleyite can be achieved by atom probe tomography. Within individual crystals of highly shocked baddeleyite from the Sudbury impact structure, three discrete nanostructural domains have been isolated yielding average 206Pb/238U ages of 2,436±94 Ma (protolith crystallization) from homogenous-Fe domains, 1,852±45 Ma (impact) from clustered-Fe domains and 1,412±56 Ma (tectonic metamorphism) from planar and subgrain boundary structures. Baddeleyite is a common phase in terrestrial, Martian, Lunar and asteroidal materials, meaning this atomic-scale approach holds great potential in establishing a more accurate chronology of the formation and evolution of planetary crusts. PMID:28548083

  17. Atomic-scale age resolution of planetary events.

    PubMed

    White, L F; Darling, J R; Moser, D E; Reinhard, D A; Prosa, T J; Bullen, D; Olson, D; Larson, D J; Lawrence, D; Martin, I

    2017-05-26

    Resolving the timing of crustal processes and meteorite impact events is central to understanding the formation, evolution and habitability of planetary bodies. However, identifying multi-stage events from complex planetary materials is highly challenging at the length scales of current isotopic techniques. Here we show that accurate U-Pb isotopic analysis of nanoscale domains of baddeleyite can be achieved by atom probe tomography. Within individual crystals of highly shocked baddeleyite from the Sudbury impact structure, three discrete nanostructural domains have been isolated yielding average (206)Pb/(238)U ages of 2,436±94 Ma (protolith crystallization) from homogenous-Fe domains, 1,852±45 Ma (impact) from clustered-Fe domains and 1,412±56 Ma (tectonic metamorphism) from planar and subgrain boundary structures. Baddeleyite is a common phase in terrestrial, Martian, Lunar and asteroidal materials, meaning this atomic-scale approach holds great potential in establishing a more accurate chronology of the formation and evolution of planetary crusts.

  18. 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.

  19. Atom probe field ion microscopy characterizations of VVER steels

    SciTech Connect

    Miller, M.K.; Jayaram, R.; Othen, P.J.; Brauer, G.

    1993-07-01

    An atom probe field ion microscopy (APFIM) characterization of Soviet types 15Kh2MFA Cr-Mo-V (VVER 440) and 15Kh2NMFA Ni-Cr-Mo-V (VVER 1000) pressure vessel steels has been performed. Field ion microscopy has revealed that the lath boundaries in unirradiated VVER 440 and VVER 1000 steels are decorated with a thin film of brightly-imaging molybdenum carbonitride precipitates and some coarser vanadium carbides. Atom probe analysis has revealed significant enrichments of phosphorous at the lath boundaries.

  20. Characterizing Soil Cracking at the Field Scale

    USDA-ARS?s Scientific Manuscript database

    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...

  1. Atomistic near-field nanoplasmonics: reaching atomic-scale resolution in nanooptics.

    PubMed

    Barbry, M; Koval, P; Marchesin, F; Esteban, R; Borisov, A G; Aizpurua, J; Sánchez-Portal, D

    2015-05-13

    Electromagnetic field localization in nanoantennas is one of the leitmotivs that drives the development of plasmonics. The near-fields in these plasmonic nanoantennas are commonly addressed theoretically within classical frameworks that neglect atomic-scale features. This approach is often appropriate since the irregularities produced at the atomic scale are typically hidden in far-field optical spectroscopies. However, a variety of physical and chemical processes rely on the fine distribution of the local fields at this ultraconfined scale. We use time-dependent density functional theory and perform atomistic quantum mechanical calculations of the optical response of plasmonic nanoparticles, and their dimers, characterized by the presence of crystallographic planes, facets, vertices, and steps. Using sodium clusters as an example, we show that the atomistic details of the nanoparticles morphologies determine the presence of subnanometric near-field hot spots that are further enhanced by the action of the underlying nanometric plasmonic fields. This situation is analogue to a self-similar nanoantenna cascade effect, scaled down to atomic dimensions, and it provides new insights into the limits of field enhancement and confinement, with important implications in the optical resolution of field-enhanced spectroscopies and microscopies.

  2. 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

  3. 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

  4. Nanomechanical Characterization of Bacillus anthracis Spores by Atomic Force Microscopy

    PubMed Central

    Burggraf, Larry W.; Xing, Yun

    2016-01-01

    ABSTRACT The study of structures and properties of bacterial spores is important to understanding spore formation and biological responses to environmental stresses. While significant progress has been made over the years in elucidating the multilayer architecture of spores, the mechanical properties of the spore interior are not known. Here, we present a thermal atomic force microscopy (AFM) study of the nanomechanical properties of internal structures of Bacillus anthracis spores. We developed a nanosurgical sectioning method in which a stiff diamond AFM tip was used to cut an individual spore, exposing its internal structure, and a soft AFM tip was used to image and characterize the spore interior on the nanometer scale. We observed that the elastic modulus and adhesion force, including their thermal responses at elevated temperatures, varied significantly in different regions of the spore section. Our AFM images indicated that the peptidoglycan (PG) cortex of Bacillus anthracis spores consisted of rod-like nanometer-sized structures that are oriented in the direction perpendicular to the spore surface. Our findings may shed light on the spore architecture and properties. IMPORTANCE A nanosurgical AFM method was developed that can be used to probe the structure and properties of the spore interior. The previously unknown ultrastructure of the PG cortex of Bacillus anthracis spores was observed to consist of nanometer-sized rod-like structures that are oriented in the direction perpendicular to the spore surface. The variations in the nanomechanical properties of the spore section were largely correlated with its chemical composition. Different components of the spore materials showed different thermal responses at elevated temperatures. PMID:26969703

  5. Characterization of Akiyama probe applied to dual-probes atomic force microscope

    NASA Astrophysics Data System (ADS)

    Wang, Hequn; Gao, Sitian; Li, Wei; Shi, Yushu; Li, Qi; Li, Shi; Zhu, Zhendong

    2016-10-01

    The measurement of nano-scale line-width has always been important and difficult in the field of nanometer measurements, while the rapid development of integrated circuit greatly raises the demand again. As one kind of scanning probe microscope (SPM), atomic force microscope (AFM) can realize quasi three-dimensional measurement, which is widely used in nanometer scale line-width measurement. Our team researched a dual-probes atomic force microscope, which can eliminate the prevalent effect of probe width on measurement results. In dual-probes AFM system, a novel head are newly designed. A kind of self-sensing and self-exciting probes which is Nanosensors cooperation's patented probe—Akiyama probe, is used in this novel head. The Akiyama probe applied to dual-probe atomic force microscope is one of the most important issues. The characterization of Akiyama probe would affect performance and accuracy of the whole system. The fundamental features of the Akiyama probe are electrically and optically characterized in "approach-withdraw" experiments. Further investigations include the frequency response of an Akiyama probe to small mechanical vibrations externally applied to the tip and the effective loading force yielding between the tip and the sample during the periodic contact. We hope that the characterization of the Akiyama probe described in this paper will guide application for dual-probe atomic force microscope.

  6. Sensing Noncollinear Magnetism at the Atomic Scale Combining Magnetic Exchange and Spin-Polarized Imaging.

    PubMed

    Hauptmann, Nadine; Gerritsen, Jan W; Wegner, Daniel; Khajetoorians, Alexander A

    2017-09-13

    Storing and accessing information in atomic-scale magnets requires magnetic imaging techniques with single-atom resolution. Here, we show simultaneous detection of the spin-polarization and exchange force with or without the flow of current with a new method, which combines scanning tunneling microscopy and noncontact atomic force microscopy. To demonstrate the application of this new method, we characterize the prototypical nanoskyrmion lattice formed on a monolayer of Fe/Ir(111). We resolve the square magnetic lattice by employing magnetic exchange force microscopy, demonstrating its applicability to noncollinear magnetic structures for the first time. Utilizing distance-dependent force and current spectroscopy, we quantify the exchange forces in comparison to the spin-polarization. For strongly spin-polarized tips, we distinguish different signs of the exchange force that we suggest arises from a change in exchange mechanisms between the probe and a skyrmion. This new approach may enable both nonperturbative readout combined with writing by current-driven reversal of atomic-scale magnets.

  7. The bone-implant interface of dental implants in humans on the atomic scale.

    PubMed

    Sundell, Gustav; Dahlin, Christer; Andersson, Martin; Thuvander, Mattias

    2017-01-15

    Osseointegration of dental implants occurs on a hierarchy of length scales down to the atomic level. A deeper understanding of the complex processes that take place at the surface of an implant on the smallest scale is of interest for the development of improved biomaterials. To date, transmission electron microscopy (TEM) has been utilized for examination of the bone-implant interface, providing details on the nanometer level. In this study we show that TEM imaging can be complemented with atom probe tomography (APT) to reveal the chemical composition of a Ti-based dental implant in a human jaw on the atomic level of resolution. As the atom probe technique has equal sensitivity for all elements, it allows for 3 dimensional characterizations of osseointegrated interfaces with unprecedented resolution. The APT reconstructions reveal a Ca-enriched zone in the immediate vicinity of the implant surface. A surface oxide of some 5nm thickness was measured on the titanium implant, with a sub-stoichiometric composition with respect to TiO2. Minor incorporation of Ca into the thin oxide film was also evident. We conclude that the APT technique is capable of revealing chemical information from the bone-implant interface in 3D with unprecedented resolution, thus providing important insights into the mechanisms behind osseointegration.

  8. Atomic-Scale Study of Cation Ordering in Potassium Tungsten Bronze Nanosheets.

    PubMed

    Li, Luying; Jiang, Fan; Tu, Fanfan; Jia, Shuangfeng; Gao, Yihua; Wang, Jianbo

    2017-09-01

    It has long been accepted that the formation of superlattices in hexagonal-based potassium tungsten bronzes is attributed to K vacancies only, together with small displacements of W cations. Here, the superlattices within potassium tungsten bronze nanosheets both structurally and spectroscopically at atomic resolution using comprehensive transmission electron microscopy techniques are studied. The multidimensional chemical analyses are realized by energy-dispersive X-ray spectroscopy, electron energy-loss spectroscopy, and X-ray photoelectron spectroscopy, the atomic-scale structures are characterized using aberration-corrected scanning transmission electron microscopy with high-angle annular-dark-field detector. The observed superstructures are mainly attributed to small amount of W vacancies within single atomic layer, which would recover to more uniform distributions of W vacancies with lower concentrations at higher temperature. The band regions of different orientation from the matrix tend to regulate the superstructures to be pinned along the same direction, forming domains of highly ordered structures. The characterization of cation ordering and recovery processes of nanostructures from chemical and structural point of view at atomic resolution enables rational design of optoelectronic devices with controlled physical properties.

  9. Atomic-scale electron microscopy at ambient pressure.

    PubMed

    Creemer, J F; Helveg, S; Hoveling, G H; Ullmann, S; Molenbroek, A M; Sarro, P M; Zandbergen, H W

    2008-08-01

    We demonstrate a novel nanoreactor for performing atomic-resolution environmental transmission electron microscopy (ETEM) of nanostructured materials during exposure to gases at ambient pressures and elevated temperatures. The nanoreactor is a microelectromechanical system (MEMS) and is functionalized with a micrometer-sized gas-flow channel, electron-transparent windows and a heating device. It fits into the tip of a dedicated sample holder that can be used in a normal CM microscope of Philips/FEI Company. The nanoreactor performance was demonstrated by ETEM imaging of a Cu/ZnO catalyst for methanol synthesis during exposure to hydrogen. Specifically, the nanoreactor facilitated the direct observation of Cu nanocrystal growth and mobility on a sub-second time scale during heating to 500 degrees C and exposure to 1.2 bar of H(2). For the same gas reaction environment, ETEM images show atomic lattice fringes in the Cu nanocrystals with spacing of 0.18 nm, attesting the spatial resolution limit of the system. The nanoreactor concept opens up new possibilities for in situ studies of nanomaterials and the ways they interact with their ambient working environment in diverse areas, such as heterogeneous catalysis, electrochemistry, nanofabrication, materials science and biology.

  10. 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

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

    PubMed

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

    2015-04-01

    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.

  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.

  13. 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.

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

    PubMed

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

    2016-02-07

    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.

  15. Fluctuating Potentials In Micrometer Scale Atomic Ion Traps

    NASA Astrophysics Data System (ADS)

    Britton, J.; Seidelin, S.; Chiaverini, J.; Reichle, R.; Bollinger, J. J.; Leibfried, D.; Wesenberg, J. H.; Blakestad, R. B.; Epstein, R. J.; Shiga, N.; Amini, J. M.; Brown, K. R.; Home, J. P.; Hume, D. B.; Itano, W. M.; Jost, J. D.; Langer, C.; Ozeri, R.; Wineland, D. J.

    2007-03-01

    Electromagnetic confinement of atomic ion qubits coupled with laser cooling has permitted observation of 10 minute coherence times [1, 2]. Recent work to miniaturize electromagnetic traps promises qubit densities attractive for large scale quantum computing [3]. However, motional heating resulting from poorly understood fluctuating trapping potentials is observed to increase as approximately dimensions-4 [4]. We discuss efforts to suppress this heating and present experimental results for several microtrap fabrication techniques [5, 6]. [1] P. T. H. Fisk et al., IEEE Trans. Instrum. Meas. 44, 113 (1995). [2] J. J. Bollinger et al., IEEE Trans. Instrum. Measurement 40, 126 (1991). [3] A. Steane, quant-ph/0412165. [4] L. Deslauriers et al., Phys. Rev. Lett. 97, 103007 (2006). [5] S. Seidelin et al., Phys. Rev. Lett. 96, 253003 (2006). [6] J. Britton et al., quant-ph/0605170.

  16. 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

  17. 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

  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. Measuring and Understanding Forces on Atomic Length Scales with the Atomic Force Microscope

    NASA Astrophysics Data System (ADS)

    Cleveland, Jason Paul

    Most microscopes can be used with little understanding of how they work--much can be learned looking through a light microscope without ever knowing what a photon is or who Maxwell was--and the Atomic Force Microscope (AFM) is no exception. Many AFM images don't look much different from a mountainous landscape, and much is learned interpreting them as such; however, to really push a microscope to its limits means understanding the interactions creating the contrast in the picture. For a Scanning Electron Microscope, this means understanding how electrons interact with matter, for an AFM it means understanding forces. The focus of this thesis is understanding the forces acting (especially in liquids) between tip and sample in AFM and a better understanding the instrument itself. Chapters I, II and VI involve better characterizing and improving the most important part of the AFM, the tiny cantilever used to measure forces. Chapter I describes a solution to one of the most basic problems that must be solved before forces can be accurately measured--measuring the stiffness of these cantilevers. Many limitations in AFM are set by physical characteristics of the cantilever itself, such as resonance frequency, spring constant, and quality factor. If an external force can be applied to the cantilever, feedback can be used to improve these characteristics. Chapter II shows how to do this using a magnetically applied external force, which has the advantage of working in liquids. These physical characteristics also change drastically when the cantilever is immersed in fluid. The resonance frequency of common cantilevers drops by as much as a factor of six in going from air to water. Chapter VI studies these changes and shows how further miniaturization of cantilevers can improve imaging speeds and signal-to-noise ratio. Early in its career, the AFM was heralded as having atomic resolution, but as the field matured researchers realized that the contact area between tip and

  20. Characterization of graphene oxide nanofilms obtained by the SAW atomization

    NASA Astrophysics Data System (ADS)

    Balachova, O. V.; Balashov, S. M.; Kubota, L. T.; Timm, R. A.; Nascimento, P. H.; Pavani Filho, A.; Moshkalev, S.

    2015-03-01

    Due to its ability to absorb water molecules, graphene oxide (GO) is considered a promising material for sensitive coatings in fast surface acoustic wave (SAW) humidity sensors. In this work, we characterize GO films obtained by the SAW atomization technique. It is shown that the atomized submicroliter droplets of aqueous suspension of GO can be deposited onto the surface of Si, LiNbO3 or quartz substrates forming discrete or continuous films of nanometer thickness. The deposited films were examined using AFM and electron microscopy. We discuss the dependence of thickness and structure of the obtained GO films on the parameters of deposition: the number of atomized droplets, a volume of the initial droplet, a distance between the atomizer and the sample, etc. To evaluate the adsorption characteristics of the obtained GO films, we used them as sensitive coatings of the SAW humidity sensors. We found that the adsorption characteristics of the GO films are determined by fast adsorption on the surface of GO sheets and slow adsorption, attributed to limited penetration of water molecules between the sheets, and depend on the number of deposited layers.

  1. Linear scaling coupled cluster and perturbation theories in the atomic orbital basis

    NASA Astrophysics Data System (ADS)

    Scuseria, Gustavo E.; Ayala, Philippe Y.

    1999-11-01

    We present a reformulation of the coupled cluster equations in the atomic orbital (AO) basis that leads to a linear scaling algorithm for large molecules. Neglecting excitation amplitudes in a screening process designed to achieve a target energy accuracy, we obtain an AO coupled cluster method which is competitive in terms of number of amplitudes with the traditional molecular orbital (MO) solution, even for small molecules. For large molecules, the decay properties of integrals and excitation amplitudes becomes evident and our AO method yields a linear scaling algorithm with respect to molecular size. We present benchmark calculations to demonstrate that our AO reformulation of the many-body electron correlation problem defeats the "exponential scaling wall" that has characterized high-level MO quantum chemistry calculations for many years.

  2. Nanometer scale atomic structure of zirconium based bulk metallic glass

    NASA Astrophysics Data System (ADS)

    Hwang, Jinwoo

    We have studied the nanometer scale structure of bulk metallic glass (BMG) using fluctuation electron microscopy (FEM). The nanometer scale medium range order (MRO) in BMG is of significant interest because of its possible relationship to the properties, but the experimental study of the MRO is difficult because conventional diffraction techniques are not sensitive to the MRO scale. FEM is a quantitative transmission electron microscopy technique which measures the nanoscale structural fluctuation associated with MRO in amorphous materials, and provides information about the size, distribution, and internal structure of MRO. In this work, we developed an improved method for FEM using energy-filtered STEM nanodiffraction with highly coherent probes with size up to 11nm in a state-of-the-art Cs- corrected STEM. We also developed an effective way to eliminate the effect of sample thickness variation to the FEM data by using Z-contrast images as references. To study the detailed structure of MRO, we developed a hybrid reverse Monte Carlo (H-RMC) simulation which combines an empirical atomic potential and the FEM data. H-RMC generated model structures that match the experimental data at short and medium range. In addition, the subtle rotational symmetries in the FEM nanodiffraction patterns were analyzed by angular correlation function to reveal more details of the internal structure of MRO. Our experiments and simulations show that Zr-based BMG contains pseudo-planar, crystal-like MRO as well as icosahedral clusters in its nanoscale structure. We found that some icosahedral clusters may be connected, and that structural relaxation by annealing increases the population of icosahedral clusters.

  3. 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.

  4. Rapid characterization of fuel atomizers using an optical patternator

    SciTech Connect

    Sankar, S.V.; Maher, K.E.; Robart, D.M.; Bachalo, W.D.

    1999-07-01

    Planar laser scattering (PLS) and planar laser-induced fluorescence (PLIF) techniques are currently being used for rapid characterization of fuel sprays associated with gas turbine atomizers, diesel injectors, and automotive fuel injectors. These techniques can be used for qualitative, quantitative, and rapid measurement of fuel mass, spray geometry, and Sauter mean diameters in various sprays. The spatial distribution of the fuel mass can be inferred directly from the PLIF image, and the Sauter mean diameter can be measured by simultaneously recording the PLIF and PLS images and then rationing the two. A spray characterization system incorporating the PLS and/or PLIF techniques has been loosely termed an optical patternator, and in this study, it has been used to characterize both steady and pulsed sprays. The results obtained with the optical patternator have been directly validated using a phase Doppler particle analyzer (PDPA).

  5. Spray characterization during vibration-induced drop atomization

    NASA Astrophysics Data System (ADS)

    Vukasinovic, Bojan; Smith, Marc K.; Glezer, Ari

    2004-02-01

    Vibration-induced drop atomization is a process of rapid droplet ejection from a larger liquid drop. This occurs when a liquid drop resting on a thin diaphragm is vibrated under the appropriate forcing conditions using an attached piezoelectric actuator. The resulting spray of small droplets is characterized in this work using high-speed imaging and particle-tracking techniques. The results show that the average spatial and velocity distributions of the spray droplets are fairly axisymmetric during all stages of the atomization. The mean diameter of the droplets depends on the forcing frequency to the -2/3 power. The ejection velocity of the spray droplets depends on both the magnitude and the rate of change of the forcing amplitude. Thus, controlling the characteristics of the forcing signal may lead to strategies for controlling the spray process in specific applications.

  6. Resolution of the Electron Microscope at the Atomic Scale

    SciTech Connect

    O'Keefe, Dr. Michael; Allard Jr, Lawrence Frederick; Blom, Dr. Douglas

    2013-01-01

    The importance of atomic-resolution electron microscopy as a tool for structure analysis lies in its ability to produce images in which each peak corresponds to the position of an atom (or atomic column) within the specimen. Being able to distinguish between atoms (or columns) that appear close together when projected in the chosen viewing direction depends on the resolution of the microscope. Knowledge of the resolution of any particular electron microscope is crucial to judge if its resolution is appropriate for the specimen. In addition, resolution quality will determine the precision of measured atom positions.

  7. Chemical mapping and quantification at the atomic scale by scanning transmission electron microscopy.

    PubMed

    Chu, Ming-Wen; Chen, Cheng Hsuan

    2013-06-25

    With innovative modern material-growth methods, a broad spectrum of fascinating materials with reduced dimensions-ranging from single-atom catalysts, nanoplasmonic and nanophotonic materials to two-dimensional heterostructural interfaces-is continually emerging and extending the new frontiers of materials research. A persistent central challenge in this grand scientific context has been the detailed characterization of the individual objects in these materials with the highest spatial resolution, a problem prompting the need for experimental techniques that integrate both microscopic and spectroscopic capabilities. To date, several representative microscopy-spectroscopy combinations have become available, such as scanning tunneling microscopy, tip-enhanced scanning optical microscopy, atom probe tomography, scanning transmission X-ray microscopy, and scanning transmission electron microscopy (STEM). Among these tools, STEM boasts unique chemical and electronic sensitivity at unparalleled resolution. In this Perspective, we elucidate the advances in STEM and chemical mapping applications at the atomic scale by energy-dispersive X-ray spectroscopy and electron energy loss spectroscopy with a focus on the ultimate challenge of chemical quantification with atomic accuracy.

  8. A Atomic-Scale View of Motion and Interactions on Surfaces

    NASA Astrophysics Data System (ADS)

    Stranick, Stephan Jeffrey

    The scanning tunneling microscope (STM) affords an atomic-scale view of the motions and the interactions of adsorbates on surfaces. One of the aspects of STM that makes it ideal for the study of surface motions is the ability to probe the dynamics of the system as well as the resulting structures with atomic resolution. Motion on surfaces is critical in surface processes where adsorbates must reach special sites to undergo reaction; in film growth to allow epitaxial or other special growth modes; and in other surface phenomena such as etching, corrosion, and wetting. Rates of adsorbate motion are often dominated by the effects of interactions with sites such as steps, other defects, and coadsorbates. The interactions of adsorbates on surfaces continue to be of fundamental interest and of technological importance. Adsorbate-adsorbate interactions are generally of three types: dipole-dipole, orbital overlap, and indirect or substrate-mediated. These interactions determine the energetics, structure, and dynamics of the surface-adsorbate system. In this thesis, the advances in our fundamental understanding of surface dynamics and interactions as well as the advances in our technological capabilities to study these processes are outlined and described: We have (1) elucidated the interactions and dynamics of benzene molecules on a Cu{111 } surface on the atomic scale, (2) provided "real space" evidence for the nanometer-scale phase separation of two similar molecules, (3) demonstrated a new mechanism for surface diffusion of an adsorbate-substrate atom complex, (4) developed a new technique for the topographic and spectroscopic characterization of insulating films and solids, and (5) demonstrated that short-range interactions can result in long-range order.

  9. Subatomic-scale force vector mapping above a Ge(001) dimer using bimodal atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Naitoh, Yoshitaka; Turanský, Robert; Brndiar, Ján; Li, Yan Jun; Štich, Ivan; Sugawara, Yasuhiro

    2017-07-01

    Probing physical quantities on the nanoscale that have directionality, such as magnetic moments, electric dipoles, or the force response of a surface, is essential for characterizing functionalized materials for nanotechnological device applications. Currently, such physical quantities are usually experimentally obtained as scalars. To investigate the physical properties of a surface on the nanoscale in depth, these properties must be measured as vectors. Here we demonstrate a three-force-component detection method, based on multi-frequency atomic force microscopy on the subatomic scale and apply it to a Ge(001)-c(4 × 2) surface. We probed the surface-normal and surface-parallel force components above the surface and their direction-dependent anisotropy and expressed them as a three-dimensional force vector distribution. Access to the atomic-scale force distribution on the surface will enable better understanding of nanoscale surface morphologies, chemical composition and reactions, probing nanostructures via atomic or molecular manipulation, and provide insights into the behaviour of nano-machines on substrates.

  10. Precipitation in Mg-Gd-Y-Zr Alloy: Atomic-scale insights into structures and transformations

    SciTech Connect

    Zheng, Jing-xu; Li, Zhi; Tan, Li-da; Xu, Xue-song; Luo, Rui-chun; Chen, Bin

    2016-07-15

    This paper reports on a comprehensive investigation, using atomic-scaled C{sub s} corrected high angle annular dark field-scanning transmission electron microscopy (HAADF-STEM), of the precipitation in Mg-9.28Gd-2.93Y-0.35Zr, including structures of the precipitates and several structural transformation processes. The precipitation sequence is identified as: Super saturated solid solution → clusters → nucleation β{sup '} (major)/ β{sub H} (minor)→ precipitate β{sup '} (major)/ β{sub M} , β{sub T}{sup '} (minor)→β{sub 1} → β(Equilibrium). Under peak-age condition, the strengthening structure is independent defect-free β{sup '} with little interaction among each other. Under over-age condition, the β{sup '} precipitates start to interact with each other, during which coarsening and orientation transformation of β{sup '} precipitates take place. The coarsening and orientation transformation, in which some RE atoms in the precipitates need to change their positions, are achieved by β{sub M} and β{sub T}{sup '} as transitional structures. - Highlights: • The precipitation in Mg-Gd-Y-Zr is comprehensively investigated by advanced atomic-scale Cs-corrected HAADF-STEM. • Various novel precipitate structures are unraveled. • Four types of interfaces between the precipitates are fully characterized. • The structural transformation processes of the precipitates are revealed.

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

    DOE PAGES

    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

  12. Probing the conformal Calabrese-Cardy scaling with cold atoms

    NASA Astrophysics Data System (ADS)

    Unmuth-Yockey, J.; Zhang, Jin; Preiss, P. M.; Yang, Li-Ping; Tsai, S.-W.; Meurice, Y.

    2017-08-01

    We demonstrate that current experiments using cold bosonic atoms trapped in one-dimensional optical lattices and designed to measure the second-order Rényi entanglement entropy S2 can be used to verify detailed predictions of conformal field theory (CFT) and estimate the central charge c . We discuss the adiabatic preparation of the ground state at half filling and small hopping parameter J /U , where we expect a CFT with c =1 . We provide two complementary methods to estimate and subtract the classical entropy generated by the experimental preparation and imaging processes. We compare numerical calculations for the classical O(2) model with a chemical potential on a (1 +1 )-dimensional lattice, and the quantum Bose-Hubbard Hamiltonian implemented in the experiments. S2 is very similar for the two models and follows closely the Calabrese-Cardy scaling, (c /8 ) ln(Ns) , for Ns sites with open boundary conditions, provided that the large subleading corrections are taken into account.

  13. 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.

  14. 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

  15. 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.

  16. Static and Dynamic Electron Microscopy Investigations at the Atomic and Ultrafast Scales

    NASA Astrophysics Data System (ADS)

    Suri, Pranav Kumar

    -assisted magnetic recording (HAMR) technology, exploring the possibility of ductile ceramics in magnesium oxide (MgO) nanomaterials, and revealing the atomic-structure of newly discovered rare-earth-element-free iron nitride (FeN) magnetic materials. Via atomic-resolution imaging and electron diffraction coupled with in situ TEM cooling on LaFeAsO, it was found that additional effects not related to the structural transition, namely dynamical scattering and electron channeling, can give signatures reminiscent of those typically associated with the symmetry change. UEM studies on LaFeAsO revealed direct, real-space imaging of the emergence and evolution of acoustic phonons and resolved dispersion behavior during propagation and scattering. Via UEM bright-field imaging, megahertz vibrational frequencies were observed upon laser-illumination in TEM specimens made out of HAMR devices which could be detrimental to their long-term thermal and structural reliability. Compression testing of 100-350 nm single-crystal MgO nanocubes shows size-dependent stresses and engineering strains of 4-13.8 GPa and 0.046-0.221 respectively at the first signs of yield accompanied by an absence of brittle fracture, which is a significant increase in plasticity of a brittle ceramic material. Atomic-scale characterization of FeN phases show that it is possible to detect interstitial locations of low atomic-number nitrogen atoms in iron crystal and hints at a development of novel routes (without involving rare-earth elements) for bulk permanent magnet synthesis.

  17. 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.

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

    DOE PAGES

    Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; ...

    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

  19. 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

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

    NASA Astrophysics Data System (ADS)

    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. 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.

  1. Characterization of Gorleben groundwater colloids by atomic force microscopy.

    PubMed

    Plaschke, M; Römer, J; Kim, J I

    2002-11-01

    Groundwater colloids from the Gorleben site (Lower Saxony, Germany) are characterized in the presence of Eu(III) by tapping-mode atomic force microscopy (AFM) with phase contrast imaging. Using a liquid cell the method allows investigations of samples being in contact with aqueous solution. This ensures that complex structures are kept in their native hydrated state. Different types of colloids and aggregates are found by AFM, e.g., spherical particles, fibrous structures, and structures which appear to be hollow. A partial coating of the edges of clay particles with humic colloids can be assumed from phase contrast images. Therefore, aquatic colloids and their aggregates found in Gorleben groundwater can be characterized as a complex mixture of components, which may influence the migration of groundwater contaminants in different processes.

  2. 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..

  3. Superlubricity and atomic-scale energy dissipation in ultrahigh vacuum

    NASA Astrophysics Data System (ADS)

    Gnecco, Enrico

    2006-03-01

    ``Superlubricity'' has been recently achieved on ionic crystals in ultra-high vacuum in two different ways. First, the normal load exerted by a sharp AFM tip on the crystal surface has been reduced below a critical threshold under extremely low noise conditions, and kept constant while scanning in the usual way. The transition from the stick-slip motion commonly observed on the atomic scale to the superlubricated regime occurs in a continuous way, and can be theoretically described introducing a parameter η, which is, respectively, larger or smaller than 1 in the two regimes. A comparison with the Tomlinson model allowed us to carefully estimate the contact stiffness and the interaction between tip and surface down to the superlubricated regime [1]. The ``static'' superlubricity obtained in such way cannot be easily extended to systems of practical interest, like micro- and nano-electromechanical devices. The main problem is the smallness of the applied loads (below 1 nN), which must be maintained for a long time. This obstacle is removed if superlubricity is achieved in a different ``dynamic'' way. When an ac voltage is applied between the tip and a counterelectrode on the other side of the crystal sample, and the actuation frequency corresponds to a normal resonance of the system, a sistematic decrease of friction to negligible values is also observed. In such case the magnitude of the applied load is not subject to upper limitations. This effect is probably due to a delicate interplay between thermal activation and the fast variation of the tip-surface interaction, as suggested by recent computer simulations. [1] A. Socoliuc, R. Bennewitz, E. Gnecco, and E. Meyer, Phys. Rev. Lett. 92 (2004) 134301

  4. Characterization of Caribbean Meso-Scale Eddies

    DTIC Science & Technology

    2006-09-30

    cacique.uprm.edu Grant Number: N000140310904 LONG-TERM GOALS Our long-term goal is to improve predictivity of physical, biogeochemical and...REPORT DATE 30 SEP 2006 2. REPORT TYPE 3. DATES COVERED 00-00-2006 to 00-00-2006 4. TITLE AND SUBTITLE Characterization of Caribbean Meso-Scale...using radiocarbon incubations on-deck to determine photosynthetic parameters and fast repetition rate fluorometry (FRRF) in situ. WORK COMPLETED

  5. Atomic vapor cells for chip-scale atomic clocks with improved long-term frequency stability.

    PubMed

    Knappe, S; Gerginov, V; Schwindt, P D D; Shah, V; Robinson, H G; Hollberg, L; Kitching, J

    2005-09-15

    A novel technique for microfabricating alkali atom vapor cells is described in which alkali atoms are evaporated into a micromachined cell cavity through a glass nozzle. A cell of interior volume 1 mm3, containing 87Rb and a buffer gas, was made in this way and integrated into an atomic clock based on coherent population trapping. A fractional frequency instability of 6 x 10(-12) at 1000 s of integration was measured. The long-term drift of the F=1, mF=0-->F=2, mF=0 hyperfine frequency of atoms in these cells is below 5 x 10(-11)/day.

  6. 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

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

    DOE PAGES

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; ...

    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

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. Characterization of Millennial-Scale Climate Variability.

    NASA Astrophysics Data System (ADS)

    Roe, Gerard H.; Steig, Eric J.

    2004-05-01

    The oxygen isotope time series from ice cores in central Greenland [the Greenland Ice Sheet Project 2 (GISP2) and the Greenland Ice Core Project (GRIP)] and West Antarctica (Byrd) provide a basis for evaluating the behavior of the climate system on millennial time scales. These time series have been invoked as evidence for mechanisms such as an interhemispheric climate seesaw or a stochastic resonance process. Statistical analyses are used to evaluate the extent to which these mechanisms characterize the observed time series. Simple models in which the Antarctic record reflects the Greenland record or its integral are statistically superior to a model in which the two time series are unrelated. However, these statistics depend primarily on the large events in the earlier parts of the record (between 80 and 50 kyr BP). For the shorter, millennial-scale (Dansgaard Oeschger) events between 50 and 20 kyr BP, a first-order autoregressive [AR(1)] stochastic climate model with a physical time scale of τ = 600 ± 300 yr is a self-consistent explanation for the Antarctic record. For Greenland, AR(1) with τ = 400 ± 200 yr, plus a simple threshold rule, provides a statistically comparable characterization to stochastic resonance (though it cannot account for the strong 1500-yr spectral peak). The similarity of the physical time scales underlying the millennial-scale variability provides sufficient explanation for the similar appearance of the Greenland and Antarctic records during the 50 20-kyr BP interval. However, it cannot be ruled out that improved cross dating for these records may strengthen the case for an interhemispheric linkage on these shorter time scales. Additionally, the characteristic time scales for the records are significantly shorter during the most recent 10 kyr. Overall, these results suggest that millennial-scale variability is determined largely by regional processes that change significantly between glacial and interglacial climate regimes, with

  15. 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.

  16. Atomic-Scale Quantification of Grain Boundary Segregation in Nanocrystalline Material

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

    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.

  17. Probing molecular adsorption and mechanics at the atomic scale: The Nanocar family of molecules

    NASA Astrophysics Data System (ADS)

    Osgood, Andrew J.

    Molecular machines, typically thought to be only the fanciful imaginings of speculative fiction, have taken great strides in recent years towards real-world viability and usefulness. Under variable temperature scanning tunneling microscopy, (STM) one family of these nascent devices is characterized with atomic resolution, and probed and manipulated with sub-angstrom precision, adding to the growing body of knowledge of how molecular devices behave and react at nanometer scales. Evidence of temperature-dependent rolling of wheel-like fullerene constituents on the Nanocar is discussed in light of newly developed image analysis techniques. Additionally, charge-transfer mediated behavior at step edges, both static and dynamic, is investigated on a Au(111) surface for a more complete understanding of translation and surface diffusion. Molecular flexibility is thought to aid in this three-dimensional atomic-step-crossing diffusion, and is explored and discussed across many species in the Nanocar family of molecules. In all, many similar molecules have been characterized and explored via STM with an eye towards their dynamic capabilities and surface behaviors, in the hopes that future, more complex versions can build on the nascent knowledge base beginning to be established here.

  18. 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).

  19. Dimensional characterization of extracellular vesicles using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Sebaihi, N.; De Boeck, B.; Yuana, Y.; Nieuwland, R.; Pétry, J.

    2017-03-01

    Extracellular vesicles (EV) are small biological entities released from cells into body fluids. EV are recognized as mediators in intercellular communication and influence important physiological processes. It has been shown that the concentration and composition of EV in body fluids may differ from healthy subjects to patients suffering from particular disease. So, EV have gained a strong scientific and clinical interest as potential biomarkers for diagnosis and prognosis of disease. Due to their small size, accurate detection and characterization of EV remain challenging. The aim of the presented work is to propose a characterization method of erythrocyte-derived EV using atomic force microscopy (AFM). The vesicles are immobilized on anti-CD235a-modified mica and analyzed by AFM under buffer liquid and dry conditions. EV detected under both conditions show very similar sizes namely ~30 nm high and ~90 nm wide. The size of these vesicles remains stable over drying time as long as 7 d at room temperature. Since the detected vesicles are not spherical, EV are characterized by their height and diameter, and not only by the height as is usually done for spherical nanoparticles. In order to obtain an accurate measurement of EV diameters, the geometry of the AFM tip was evaluated to account for the lateral broadening artifact inherent to AFM measurements. To do so, spherical polystyrene (PS) nanobeads and EV were concomitantly deposited on the same mica substrate and simultaneously measured by AFM under dry conditions. By applying this procedure, direct calibration of the AFM tip could be performed together with EV characterization under identical experimental conditions minimizing external sources of uncertainty on the shape and size of the tip, thus allowing standardization of EV measurement.

  20. New frequency ratios with a PHz-scale atomic clock

    NASA Astrophysics Data System (ADS)

    McFerran, J. J.

    2016-11-01

    Atomic clocks are a tour de force when it comes to rigorous tests of measurement. The ultimate validation of one’s careful assessments is to find agreement on a given parameter with a completely independent laboratory. Frequency ratios between clock transitions of different atomic species make for quintessential tests of measurement precision. Tyumenev et al (2016 New J. Phys. 18 113002) report on frequency ratio measurements between a 199Hg optical lattice clock and three other atomic frequency standards: 133Cs, 87Rb and 87Sr, two of which are unprecedented in accuracy. Most notable is the level of agreement for the 199Hg/87Sr frequency ratio found between two independent laboratories at 1.7× {10}-16; further indication that optical lattice clocks are fulfilling their early expectations.

  1. Atomic-Scale Assembly of a Heterogeneous Catalytic Site

    SciTech Connect

    Han, Patrick; Axnanda, Stephanus; Lyubinetsky, Igor; Goodman, D. W.

    2007-11-21

    The (100) surface of a AuPd bulk alloy was imaged by scanning tunneling microscopy. Chemical-contrast revealed structures with short-range order involving surface Pd atoms at c(2x2) sites with respect to the surface lattice—a first time observation of a known active heterogeneous catalytic site with atomic resolution. Comparison of the Pd distribution in a AuPd(100) surface with that in a Au3Pd(100) surface shows the unique thermodynamic properties of the 50 : 50 alloy are decisive in controlling the formation of isolated Pd sites.

  2. Electrostatic Atomizing Fuel Injector for Small Scale Engines

    DTIC Science & Technology

    2008-02-09

    charge injection problem. x: φ ; ; *: : E○ ρ . ………………………………………………………………………………..…….….27 Figure 26: Computational domain for the EHD flow...29: Coupled EHD flow for current injected from 4 kV (left) and 9 kV (right) electrodes. …….....29 Figure 30: Fuji –Imvac 4-stroke engine...UIC X X T5: Preliminary 2D EHD simulation of atomizer internal flow UIC X X T6: JP-8 charge injection single-orifice atomizer evaluation UIC

  3. First-principles mobility calculations and atomic-scale interface roughness in nanoscale structures.

    PubMed

    Evans, M H; Zhang, X-G; Joannopoulos, J D; Pantelides, S T

    2005-09-02

    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.

  4. 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.

  5. 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.

  6. 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.

  7. Atomic scale behavior of oxygen-based radicals in water

    NASA Astrophysics Data System (ADS)

    Verlackt, C. C. W.; Neyts, E. C.; Bogaerts, A.

    2017-03-01

    Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition, the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature.

  8. 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.

  9. 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

  10. 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.

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

    PubMed

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

    2014-07-04

    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.

  12. Atomic-Scale Friction in Direct Imprinting Process: Molecular Dynamics Simulation

    NASA Astrophysics Data System (ADS)

    Hsieh, Chih-Wei; Sung, Cheng-Kuo

    2007-09-01

    This paper investigates the mechanisms of the atomic-scale friction in the metal direct imprinting process by utilizing the molecular dynamics (MD) simulation, which is different from the ones during the scratching process conducted at a constant indenting depth. The relationships between the force and the imprinting depth are acquired first to realize the imprinting force and the demolding forces during the entire process, and also to confirm the substrate effect. To understand the effects of velocity on the process, various processing velocities are analyzed. Moreover, the surface of the mold is demarcated into three regions, namely, the bottom, the corner, and the sidewall surfaces, for the purpose of characterizing the different frictional mechanisms. The simulation results show that the trends of the frictional forces, growing with the imprinting depth, are similar in those regions, but their frictional mechanisms induced by the slip, substrate effect and bonding situations, respectively, are obviously different. The transferred results are also affected by frictional behavior.

  13. 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.

  14. 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. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. 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.

  16. Atomic-scale assembly of a heterogeneous catalytic site.

    PubMed

    Han, Patrick; Axnanda, Stephanus; Lyubinetsky, Igor; Goodman, D Wayne

    2007-11-21

    The distance between surface Pd atoms has been shown to control the catalytic formation of vinyl acetate from ethylene and acetic acid by AuPd catalysts. Here, we use the bulk alloy's thermodynamic properties, as well as the surface lattice spacing of a AuPd(100) alloy single-crystal model catalyst to control and optimize the concentration of the active site (Pd atom pairs at a specific Pd-Pd distance with Au nearest-neighbors). Scanning tunneling microscopy reveals that sample annealing has a direct effect on the surface Pd arrangements: short-range order preferentially forms Pd pairs located in the c(2 x 2) sites, which are known to be optimal for vinyl acetate synthesis. This effect could be harnessed for future industrial catalyst design.

  17. 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.

  18. Understanding Li-ion battery processes at the atomic to nano-scale.

    SciTech Connect

    Zhan, Yongjie; Subramanian, Arunkumar; Hudak, Nicholas; Sullivan, John Patrick; Shaw, Michael J.; Huang, Jian Yu

    2010-05-01

    Reducing battery materials to nano-scale dimensions may improve battery performance while maintaining the use of low-cost materials. However, we need better characterization tools with atomic to nano-scale resolution in order to understand degradation mechanisms and the structural and mechanical changes that occur in these new materials during battery cycling. To meet this need, we have developed a micro-electromechanical systems (MEMS)-based platform for performing electrochemical measurements using volatile electrolytes inside a transmission electron microscope (TEM). This platform uses flip-chip assembly with special alignment features and multiple buried electrode configurations. In addition to this platform, we have developed an unsealed platform that permits in situ TEM electrochemistry using ionic liquid electrolytes. As a test of these platform concepts, we have assembled MnO{sub 2} nanowires on to the platform using dielectrophoresis and have examined their electrical and structural changes as a function of lithiation. These results reveal a large irreversible drop in electronic conductance and the creation of a high degree of lattice disorder following lithiation of the nanowires. From these initial results, we conclude that the future full development of in situ TEM characterization tools will enable important mechanistic understanding of Li-ion battery materials.

  19. Friction and Energy Dissipation at the Atomic Scale: A Review

    DTIC Science & Technology

    1994-10-01

    friction modeling at the atomic level—particularly molecular dynamics ~MD! simulations—has brought scientists a step closer to ‘‘seeing’’ what takes...between surfaces.22 Friction force calculations are performed either analytically or by molecular dynamics ~MD! simulations.23,24 MD simulation affords the...Vol. 12, No. 5, Sep/Oct 1994 Glosli relied on video animations of the molecular dynamics and calculations of both shear stress and heat flow versus

  20. 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.

  1. Direct observation of atomic-scale origins of local dissolution in Al-Cu-Mg alloys

    NASA Astrophysics Data System (ADS)

    Zhang, B.; Wang, J.; Wu, B.; Oguzie, E. E.; Luo, K.; Ma, X. L.

    2016-12-01

    Atomistic chemical inhomogeneities are anticipated to induce dissimilarities in surface potentials, which control corrosion initiation of alloys at the atomic scale. Precise understanding of corrosion is therefore hampered by lack of definite information describing how atomistic heterogeneities regulate the process. Here, using high-angle annular dark-field (HAADF) scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS) techniques, we systematically analyzed the Al20Cu2Mn3 second phase of 2024Al and successfully observed that atomic-scale segregation of Cu at defect sites induced preferential dissolution of the adjacent zones. We define an “atomic-scale galvanic cell”, composed of zones rich in Cu and its surrounding matrix. Our findings provide vital information linking atomic-scale microstructure and pitting mechanism, particularly for Al-Cu-Mg alloys. The resolution achieved also enables understanding of dealloying mechanisms and further streamlines our comprehension of the concept of general corrosion.

  2. Direct observation of atomic-scale origins of local dissolution in Al-Cu-Mg alloys

    PubMed Central

    Zhang, B.; Wang, J.; Wu, B.; Oguzie, E. E.; Luo, K.; Ma, X. L.

    2016-01-01

    Atomistic chemical inhomogeneities are anticipated to induce dissimilarities in surface potentials, which control corrosion initiation of alloys at the atomic scale. Precise understanding of corrosion is therefore hampered by lack of definite information describing how atomistic heterogeneities regulate the process. Here, using high-angle annular dark-field (HAADF) scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS) techniques, we systematically analyzed the Al20Cu2Mn3 second phase of 2024Al and successfully observed that atomic-scale segregation of Cu at defect sites induced preferential dissolution of the adjacent zones. We define an “atomic-scale galvanic cell”, composed of zones rich in Cu and its surrounding matrix. Our findings provide vital information linking atomic-scale microstructure and pitting mechanism, particularly for Al-Cu-Mg alloys. The resolution achieved also enables understanding of dealloying mechanisms and further streamlines our comprehension of the concept of general corrosion. PMID:28000750

  3. Direct observation of atomic-scale origins of local dissolution in Al-Cu-Mg alloys.

    PubMed

    Zhang, B; Wang, J; Wu, B; Oguzie, E E; Luo, K; Ma, X L

    2016-12-21

    Atomistic chemical inhomogeneities are anticipated to induce dissimilarities in surface potentials, which control corrosion initiation of alloys at the atomic scale. Precise understanding of corrosion is therefore hampered by lack of definite information describing how atomistic heterogeneities regulate the process. Here, using high-angle annular dark-field (HAADF) scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS) techniques, we systematically analyzed the Al20Cu2Mn3 second phase of 2024Al and successfully observed that atomic-scale segregation of Cu at defect sites induced preferential dissolution of the adjacent zones. We define an "atomic-scale galvanic cell", composed of zones rich in Cu and its surrounding matrix. Our findings provide vital information linking atomic-scale microstructure and pitting mechanism, particularly for Al-Cu-Mg alloys. The resolution achieved also enables understanding of dealloying mechanisms and further streamlines our comprehension of the concept of general corrosion.

  4. Wafer scale tilt-compensated silicon nanowire atomic force microscopy probes for high aspect ratio geometries

    NASA Astrophysics Data System (ADS)

    Bryce, Brian A.; Ilic, B. Robert; Reuter, Mark C.; Tiwari, Sandip

    2014-09-01

    Using site controlled growth of single vapor-liquid-solid silicon nanowires, high aspect ratio tilt-compensated atomic force microscope probes are fabricated on a wafer scale. Methods are developed to sculpt the tips of these probes for desirable performance attributes. Probe performance is explored by imaging high aspect ratio structures using an atomic force microscope. Wafer scale tilt-compensated silicon nanowire probes are an excellent mass producible platform for non-destructive topographic imaging of high aspect ratio features.

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

    DOE PAGES

    Strelcov, Evgheni; Yang, Sang Mo; Jesse, Stephen; ...

    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.

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

    SciTech Connect

    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.

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

    DOE PAGES

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

    2015-09-28

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

  8. 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

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

    PubMed Central

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

    2016-01-01

    Energy technologies of the 21st century require 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 works dedicated to methods of advanced scanning probe microscopy for probing electrochemical transformations in solids at the meso-, nano- and atomic scales. Discussion presents advantages and limitations of several techniques and a wealth of examples highlighting peculiarities of nanoscale electrochemistry. PMID:27146961

  10. Arecibo Multi-epoch H I Absorption Measurements Against Pulsars: Tiny-scale Atomic Structure

    NASA Astrophysics Data System (ADS)

    Stanimirović, 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-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 101-103 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.

  11. 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.

  12. 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.

  13. Characterization of epileptic seizure dynamics using Gabor atom density.

    PubMed

    Jouny, Christophe C; Franaszczuk, Piotr J; Bergey, Gregory K

    2003-03-01

    The study of epileptic electroencephalograph (EEG) dynamics can potentially provide insights into seizure onset, evolution and termination. We propose a new synthetic measure based on time-frequency decomposition to provide detailed characterization of these dynamic changes. The matching pursuit (MP) method allows for continuous time-frequency decomposition. We have developed a derivative of the MP method, the Gabor atom density method (GAD) that facilitates interpretation during the dynamic ictal period. The GAD analysis was applied to intracranial recordings of complex partial seizures (n = 43) of mesial temporal origin in 7 patients. Complex partial seizure occurrence is systematically associated with a GAD increase of 400 +/- 150%. The GAD increase coincides with the electrographical evidence of seizure onset. The similarity between seizures in a given patient is very high with uniform onset slope, maximum level and termination pattern. Global GAD responses over all channels can reveal detailed seizure propagation patterns including secondary independent foci and secondary generalization. The GAD measure based on the MP decomposition is a reliable tool to detect seizure occurrence in long-term recordings, to differentiate seizures from artifacts on a multi-channel basis and to examine patterns of seizure propagation. The reproducible GAD pattern suggests consistent changes in signal inner structure and may provide new clues about seizure dynamics and evolution. The GAD method can provide information about seizure dynamics that can contribute to methods of seizure detection. These analyses may lead to better understanding of seizure termination and help facilitate application of responsive seizure control devices in humans.

  14. Poroelasticity of cell nuclei revealed through atomic force microscopy characterization

    NASA Astrophysics Data System (ADS)

    Wei, Fanan; Lan, Fei; Liu, Bin; Liu, Lianqing; Li, Guangyong

    2016-11-01

    With great potential in precision medical application, cell biomechanics is rising as a hot topic in biology. Cell nucleus, as the largest component within cell, not only contributes greatly to the cell's mechanical behavior, but also serves as the most vital component within cell. However, cell nucleus' mechanics is still far from unambiguous up to now. In this paper, we attempted to characterize and evaluate the mechanical property of isolated cell nuclei using Atomic Force Microscopy with a tipless probe. As indicated from typical indentation, changing loading rate and stress relaxation experiment results, cell nuclei showed significant dynamically mechanical property, i.e., time-dependent mechanics. Furthermore, through theoretical analysis, finite element simulation and stress relaxation experiment, the nature of nucleus' mechanics was better described by poroelasticity, rather than viscoelasticity. Therefore, the essence of nucleus' mechanics was clarified to be poroelastic through a sophisticated analysis. Finally, we estimated the poroelastic parameters for nuclei of two types of cells through a combination of experimental data and finite element simulation.

  15. Characterization of healthy and fluorotic enamel by atomic force microscopy.

    PubMed

    Zavala-Alonso, Verónica; Martínez-Castanon, Gabriel A; Patiño-Marín, Nuria; Terrones, Humberto; Anusavice, Kenneth; Loyola-Rodríguez, Juan P

    2010-10-01

    The aim was to characterize the external structure, roughness, and absolute depth profile (ADP) of fluorotic enamel compared with healthy enamel. Eighty extracted human molars were classified into four groups [TFI: 0, control (C); 1-3, mild (MI); 4-5, moderate (MO); 6-9, severe fluorosis (S)] according to the Thylstrup-Fejerskov Index (TFI). All samples were analyzed by atomic force microscopy.The mean values of enamel surface roughness (ESR) in nm were: Group C, 92.6; Group MI, 188.8; Group MO, 246.9; and Group S, 532.2. The mean values of absolute depth profile in nm were: C, 1,065.7; MI, 2,360.7; MO, 2,536.7; and S, 6,146.2. The differences between mean ESR and mean ADP among groups were statistically significant (p < 0.05). This structural study confirms at the nanometer level that there is a positive association between fluorosis severity, ESR, and ADP, and there is an association with the clinical findings of fluorosis measured by TFI as well.

  16. 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.

  17. Characterizing Multiscale Mechanical Properties of Brain Tissue Using Atomic Force Microscopy, Impact Indentation, and Rheometry.

    PubMed

    Canovic, Elizabeth Peruski; Qing, Bo; Mijailovic, Aleksandar S; Jagielska, Anna; Whitfield, Matthew J; Kelly, Elyza; Turner, Daria; Sahin, Mustafa; Van Vliet, Krystyn J

    2016-09-06

    To design and engineer materials inspired by the properties of the brain, whether for mechanical simulants or for tissue regeneration studies, the brain tissue itself must be well characterized at various length and time scales. Like many biological tissues, brain tissue exhibits a complex, hierarchical structure. However, in contrast to most other tissues, brain is of very low mechanical stiffness, with Young's elastic moduli E on the order of 100s of Pa. This low stiffness can present challenges to experimental characterization of key mechanical properties. Here, we demonstrate several mechanical characterization techniques that have been adapted to measure the elastic and viscoelastic properties of hydrated, compliant biological materials such as brain tissue, at different length scales and loading rates. At the microscale, we conduct creep-compliance and force relaxation experiments using atomic force microscope-enabled indentation. At the mesoscale, we perform impact indentation experiments using a pendulum-based instrumented indenter. At the macroscale, we conduct parallel plate rheometry to quantify the frequency dependent shear elastic moduli. We also discuss the challenges and limitations associated with each method. Together these techniques enable an in-depth mechanical characterization of brain tissue that can be used to better understand the structure of brain and to engineer bio-inspired materials.

  18. 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.

  19. Atomic-Scale Tuning of Layered Binary Metal Oxides for High Temperature Moving Assemblies

    DTIC Science & Technology

    2015-06-01

    AFRL-OSR-VA-TR-2015-0166 Atomic -Scale Tuning of Layered Binary Metal OxideS ASHLIE MARTINI UNIVERSITY OF CALIFORNIA MERCED Final Report 06/01/2015...COVERED (From - To)      01-05-2012 to 30-04-2015 4.  TITLE AND SUBTITLE Atomic -Scale Tuning of Layered Binary Metal Oxides for High Temperature Moving...understand, at an atomic level, the material properties that influence the thermal, mechanical and tribological behavior of intrinsically layered binary

  20. Boron atomic-scale mapping in advanced microelectronics by atom probe tomography

    NASA Astrophysics Data System (ADS)

    Estivill, Robert; Juhel, Marc; Servanton, Germain; Gregoire, Magali; Lorut, Fréderic; Clement, Laurent; Chevalier, Pascal; Grenier, Adeline; Blavette, Didier

    2017-06-01

    Two types of industrial transistor technologies have been studied using atom probe tomography (APT). Both 14 nm node high-K metal-oxide-semiconductor field effect transistors (MOSFETs) on ultrathin body and buried oxide and 320 GHz Ft Si/SiGe Heterojunction Bipolar Transistors (HBT) embedded in a 55-nm BiCMOS chip have been analysed and their atomic distribution has been mapped. Due to the limitations of routine characterisation techniques, boron can remain invisible in such nanometric sized structures. Also, size effects can induce differences between the actual device and larger test zones used for monitoring these technologies. This paper presents results obtained by APT from two advanced nodes, in contrast to complementary techniques. Using different methodologies, including specific APT-friendly test structures and multiple-impact data filtering, the dopant behaviour in these structures can be better understood. An unexpected boron distribution in both the MOSFET source/drain and HBT base regions has been highlighted.

  1. Atomic-scale mechanical properties of orientated C60 molecules revealed by noncontact atomic force microscopy.

    PubMed

    Pawlak, Rémy; Kawai, Shigeki; Fremy, Sweetlana; Glatzel, Thilo; Meyer, Ernst

    2011-08-23

    In this work, the mechanical properties of C(60) molecules adsorbed on Cu(111) are measured by tuning-fork-based noncontact atomic force microscopy (nc-AFM) and spectroscopy at cryogenic conditions. Site-specific tip-sample force variations are detected above the buckyball structure. Moreover, high-resolution images obtained by nc-AFM show the chemical structure of this molecule and describes unambiguously its orientations on the surface.

  2. 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

  3. Exploring the time scales of H-atom elimination from photoexcited indole.

    PubMed

    Iqbal, Azhar; Stavros, Vasilios G

    2010-01-14

    Recent spectroscopic measurements have shown that following excitation of indole molecules above the (1)pipi*-(1)pisigma* conical intersection, photoinduced N-H bond cleavage results in a range of H-atom kinetic energy release. H-atoms with large amounts of kinetic energy were attributed to direct dissociation whereas those with low kinetic energy were attributed to indirect pathways such as statistical unimolecular decay. With use of a combination of femtosecond pump-probe spectroscopy and velocity map ion-imaging techniques, both energy and time-resolved photoinduced H-atom elimination at 200 nm has been measured. The results show that H-atoms with both high and low kinetic energies are generated on an ultrafast time scale, <200 fs, suggesting that on the time frame of our measurements (<200 ps) there appears to be a direct route to H-atom formation yielding H-atoms with low kinetic energies.

  4. 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…

  5. 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…

  6. 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.

  7. Atomic-scale visualization of surface-assisted orbital order

    PubMed Central

    Kim, Howon; Yoshida, Yasuo; Lee, Chi-Cheng; Chang, Tay-Rong; Jeng, Horng-Tay; Lin, Hsin; Haga, Yoshinori; Fisk, Zachary; Hasegawa, Yukio

    2017-01-01

    Orbital-related physics attracts growing interest in condensed matter research, but direct real-space access of the orbital degree of freedom is challenging. We report a first, real-space, imaging of a surface-assisted orbital ordered structure on a cobalt-terminated surface of the well-studied heavy fermion compound CeCoIn5. Within small tip-sample distances, the cobalt atoms on a cleaved (001) surface take on dumbbell shapes alternatingly aligned in the [100] and [010] directions in scanning tunneling microscopy topographies. First-principles calculations reveal that this structure is a consequence of the staggered dxz-dyz orbital order triggered by enhanced on-site Coulomb interaction at the surface. This so far overlooked surface-assisted orbital ordering may prevail in transition metal oxides, heavy fermion superconductors, and other materials. PMID:28948229

  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. 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.

  10. 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.

  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. 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

  13. 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.

  14. Components for Batch-Fabricated Chip-Scale Atomic Clocks

    DTIC Science & Technology

    2004-12-01

    We describe chip-scale batch-fabricated cesium cells utilizing semiconductor wafer processing, pin transfer of cesium, and silicon/Pyrex anodic ... bonding for cell sealing. Highspeed, single-mode linearly polarized VCSELs emitting at the 133Cs D1 line were fabricated, optimized for low threshold and

  15. Joint denoising and distortion correction of atomic scale scanning transmission electron microscopy images

    NASA Astrophysics Data System (ADS)

    Berkels, Benjamin; Wirth, Benedikt

    2017-09-01

    Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms shown in micrographs as precisely as possible. Here, we consider scanning transmission electron microscopy (STEM), which acquires data in a rastering pattern, pixel by pixel. Due to this rastering combined with the magnification to atomic scale, movements of the specimen even at the nanometer scale lead to random image distortions that make precise atom localization difficult. Given a series of STEM images, we derive a Bayesian method that jointly estimates the distortion in each image and reconstructs the underlying atomic grid of the material by fitting the atom bumps with suitable bump functions. The resulting highly non-convex minimization problems are solved numerically with a trust region approach. Existence of minimizers and the model behavior for faster and faster rastering are investigated using variational techniques. The performance of the method is finally evaluated on both synthetic and real experimental data.

  16. 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.

  17. Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

    PubMed

    Xiang, H J; Li, Zhenyu; Liang, W Z; Yang, Jinlong; Hou, J G; Zhu, Qingshi

    2006-06-21

    We have developed a linear scaling algorithm for calculating maximally localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes.

  18. Ionization of hydrogen atoms by multiply charged ions at low energies: The scaling law

    SciTech Connect

    Janev, R.K.; Ivanovski, G.; Solov'ev, E.A. Faculty of Natural Sciences and Mathematics, St. Cyril and Methodius University, P.O. Box 162, 91000 Skopje, Macedonia )

    1994-02-01

    Using the adiabatic superpromotion model of low-energy atomic collisions, a simple scaling relationship is derived for the ionization cross section of hydrogen atoms colliding with multiply charged ions. Detailed ionization-cross-section calculations for the systems H(1[ital s])+He[sup 2+], C[sup 6+], and O[sup 8+] have been performed and used to determine three numerical constants in the cross-section-scaling relationship. The scaled cross section represents well the available data for fully stripped ions with charge [ital Z][ge]2 in the energy region below the cross-section maximum.

  19. Radiation Damage from Atomic to Meso-Scales in Extreme Environments

    NASA Astrophysics Data System (ADS)

    Barnes, Cris W.; Bourke, M. A.; Malloy, S. A.; Mariam, F. G.; Merrill, F. E.; Nastasi, Michael; Pitcher, E. J.; Rej, D. J.; Sarrao, J. L.; Shlachter, J. S.

    2010-11-01

    A foreboding materials challenge is to be able to withstand the 10--15 MW-year/m^2 neutron and heat fluence expected in the first wall and blanket structural materials of a fusion reactor. Overcoming radiation damage degradation is a key rate-controlling step in fusion materials development. New science, approaches, and facilities are needed at multiple scales. The objective of the new Center for Materials at Irradiation and Mechanical Extremes is to understand, at the atomic scale, the behavior of materials subject to extreme radiation doses and mechanical stress in order to synthesize new materials that can tolerate such conditions. The Matter Radiation Interactions in Extremes (MaRIE) concept is a National User Facility to realize the vision of 21^st century materials research and development. The Fission and Fusion Materials Facility (F^3) segment of MaRIE proposes to use the present proton linac at Los Alamos with a power upgrade to drive a spallation neutron source that can provide the required radiation environment. Coupled with integrated synthesis and characterization capability, F^3 would also provide the capability for in-situ measurements of transient radiation damage, using unique x-ray and charged particle radiography diagnostics.

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

    NASA Astrophysics Data System (ADS)

    Das, Kallol; Johnson, Harley; Freund, Jonathan

    2016-11-01

    Focused ion beams (FIB) offer an attractive tool for nanometer-scale manufacturing and material processing, particularly because they can be focused to a few nanometer diameter spot. This motivates their use for many applications, such as sample preparation for transmission electron microscopy (TEM), forming nanometer scale pores in thin films for DNA sequencing. Despite its widespread use, the specific mechanisms of FIB milling, especially at high ion fluxes for which significant phase change might occur, remains incompletely understood. Here we investigate the process of nanopore fabrication in thin Si films using molecular dynamics simulation where Ga+ ions are used as the focused ions. 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 is 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 continuum flow model with Marangoni forcing reproduces the flow.

  1. Atomic-scale studies of the self-assembly of pi-conjugated molecules on silicon surfaces

    NASA Astrophysics Data System (ADS)

    Lin, Jui-Ching (Phillip)

    A variety of surface-sensitive characterization tools together with density functional theory (DFT) modeling have been applied to study the atomic-scale structures of the self-assembly of pi-conjugated molecules on silicon surfaces. Through the studies of covalently bound p-bromostyrene (BrSty)-, p-(4-bromophenyl)styrene (BPS)-, p-(4-bromophenylethynyl)styrene (BPES)-, (4-bromophenyl)acetylene (BPA)-, (p-(4-bromophenyl)phenyl)acetylene (BPPA)-, and (p-(4-bromophenylethynyl)phenyl)acetylene (BPEPA)- based self-assembled monolayers (SAMs) on H-Si(111), and BrSty- and BPA- based SAMs on H-Si(001), a structure characterization strategy for SAMs/Si was developed. In each case DFT calculations predicted several possible atomic-scale models from which the most correct structure was experimentally determined by the characterization package using atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), X-ray reflectivity (XRR), X-ray fluorescence (XRF), and X-ray standing wave (XSW). The XSW determined atomic density maps, in conjunction with the coarser-length-scale XRR analysis and DFT modeling, provided the atomic-scale structure of a SAM on Si. The comparisons of the three alkyl SAMs/Si(111) with the three alkenyl SAMs/Si(111) show a higher degree of order for the alkenyl SAMs relative to the alkyl SAMs in the AFM and 111 XSW analyses. In addition, DFT shows that a sp2 alkenyl C=C bond at the surface will azimuthally align over the sp3 Si-Si bond from the substrate, whereas the sp3 alkyl C-C bond at the surface will azimuthally bisect two sp3 Si-Si bonds. With this hypothesis, the (2 x 1) periodic DFT, where the linear packing of molecules on Si(111) is approximated by a periodic attachment to every other surface silicon, was found to best simulate the structures of the SAMs on Si(111). In addition to the studies of SAMs on Si, the characterization package was successfully applied in the development of the microwave-assisted Sonogashira coupling chemistry

  2. Ab initio simulation of atomic-scale imaging in noncontact atomic force microscopy.

    PubMed

    Caciuc, V; Hölscher, H

    2009-07-01

    In this paper, we summarize some results of our ab initio simulations aimed at investigating the mechanism of the NC-AFM image contrast on semiconductor and metallic surfaces. We start with an introduction into the basic ideas behind the ab initio simulation process of the NC-AFM experimental results. Our simulations reveal that the interaction of a clean silicon tip with a semiconductor surface like InAs(110) might lead to bond-formation and bond-breaking processes during the approach and retraction of the tip. This imaging mechanism is very similar to that observed on a metallic surface like Ag(110). Interestingly, a clean silicon tip can become contaminated with Ag surface atoms. On both types of surface we observe a significant energy dissipation which is caused by a hysteresis in the tip-sample force curves calculated on the approach and retraction path.

  3. Atomic mechanism for the growth of wafer-scale single-crystal graphene: theoretical perspective and scanning tunneling microscopy investigations

    NASA Astrophysics Data System (ADS)

    Niu, Tianchao; Zhang, Jialin; Chen, Wei

    2017-12-01

    Chemical vapor deposition (CVD) is the most promising approach for producing low-cost, high-quality, and large area graphene. Revealing the graphene growth mechanism at the atomic-scale is of great importance for realizing single crystal graphene (SCG) over wafer scale. Density functional theoretical (DFT) calculations are playing an increasingly important role in revealing the structure of the most stable carbon species, understanding the evolution processes, and disclosing the active sites. Scanning tunneling microscopy (STM) is a powerful surface characterization tool to illustrate the real space distribution and atomic structures of growth intermediates during the CVD process. Combining them together can provide valuable information to improve the atomically controlled growth of SCG. Starting from a basic concept of the substrate effect on realizing SCG, this review covers the progress made in theoretical investigations on various carbon species during graphene growth on different transition metal substrates, in the STM study of the structural intermediates on transition metal surfaces, and in synthesizing graphene nanoribbons with atomic-precise width and edge structure, ending with a perspective on the future development of 2D materials beyond graphene.

  4. EDITORIAL: Fracture: from the atomic to the geophysical scale Fracture: from the atomic to the geophysical scale

    NASA Astrophysics Data System (ADS)

    Bouchaud, Elisabeth; Soukiassian, Patrick

    2009-11-01

    Although fracture is a very common experience in every day life, it still harbours many unanswered questions. New avenues of investigation arise concerning the basic mechanisms leading to deformation and failure in heterogeneous materials, particularly in non-metals. The processes involved are even more complex when plasticity, thermal fluctuations or chemical interactions between the material and its environment introduce a specific time scale. Sub-critical failure, which may be reached at unexpectedly low loads, is particularly important for silicate glasses. Another source of complications originates from dynamic fracture, when loading rates become so high that the acoustic waves produced by the crack interact with the material heterogeneities, in turn producing new waves that modify the propagation. Recent progress in experimental techniques, allowing one to test and probe materials at sufficiently small length or time scales or in three dimensions, has led to a quantitative understanding of the physical processes involved. In parallel, simulations have also progressed, by extending the time and length scales they are able to reach, and thus attaining experimentally accessible conditions. However, one central question remains the inclusion of these basic mechanisms into a statistical description. This is not an easy task, mostly because of the strong stress gradients present at the tip of a crack, and because the averaging of fracture properties over a heterogeneous material, containing more or less brittle phases, requires rare event statistics. Substantial progress has been made in models and simulations based on accurate experiments. From these models, scaling laws have been derived, linking the behaviour at a micro- or even nano-scale to the macroscopic and even to geophysical scales. The reviews in this Cluster Issue of Journal of Physics D: Applied Physics cover several of these important topics, including the physical processes in fracture mechanisms

  5. Atomic-scale characterization of boron diffusion in silicon

    SciTech Connect

    Alippi, Paola; Colombo, L.; Ruggerone, P.; Sieck, A.; Seifert, G.; Frauenheim, Th.

    2001-08-15

    By means of density-functional based tight-binding molecular-dynamics (DF-TBMD) simulations, we investigated the diffusion dynamics of boron in crystalline silicon. First, the energetics of single B defects in silicon, given by the present model, has been compared to first-principle results, and a discussion is provided on the overall accuracy of the DF-TBMD parametrization. We then computed the migration energy in the range 900--1500 K, obtaining a value 0.66 eV. By direct analysis of computer-generated trajectories, we show that B diffusion is a self-interstitial assisted process, displaying no kick-out events. Rather, Si--B pairs clearly diffuse through an interstitialcy mechanism. We predict a diffusion pre-exponential factor d{sub B}{sup 0}=1.1 x 10{sup -3} cm{sup 2}/s.

  6. 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.

  7. Scaling functions applied to three-body recombination of Cs133 atoms

    NASA Astrophysics Data System (ADS)

    Platter, L.; Shepard, J. R.

    2008-12-01

    We demonstrate the implications of Efimov physics in the recently measured recombination rate of Cs133 atoms. By employing previously calculated results for the energy dependence of the recombination rate of He4 atoms, we obtain three independent scaling functions that are capable of describing the recombination rates over a large energy range for identical bosons with large scattering length. We benchmark these and previously obtained scaling functions by successfully comparing their predictions with full atom-dimer phase shift calculations with artificial He4 potentials yielding large scattering lengths. Exploiting universality, we finally use these functions to determine the three-body recombination rate of Cs133 atoms with large positive scattering length, compare our results to experimental data obtained by Kraemer at Innsbruck and find excellent agreement.

  8. Quantum Coherent Multielectron Processes in an Atomic Scale Contact

    NASA Astrophysics Data System (ADS)

    Peters, Peter-Jan; Xu, Fei; Kaasbjerg, Kristen; Rastelli, Gianluca; Belzig, Wolfgang; Berndt, Richard

    2017-08-01

    The light emission from a scanning tunneling microscope operated on a Ag(111) surface at 6 K is analyzed from low conductances to values approaching the conductance quantum. Optical spectra recorded at sample voltages V reveal emission with photon energies h ν >2 e V . A model of electrons interacting coherently via a localized plasmon-polariton mode reproduces the experimental data, in particular, the kinks in the spectra at e V and 2 e V as well as the scaling of the intensity at low and intermediate conductances.

  9. Atomic Scale Mixing for Inertial Confinement Fusion Associated Hydro Instabilities

    DTIC Science & Technology

    2013-01-26

    observe that the obvious step of RT validation using NIF or Omega laser data does not address themultimode, mode coupling RTgrowth stage, as the...ignition facility, Phys. Plasmas 18 (2011) 051001. [2] W. Goldstein, R. Rosner, Workshop on the Science of Fusion Ignition on NIF , Technical Report LLNL-TR...11 (2004) 339e491. [6] S.P. Regan, R. Epstein, B.A. Hammel, L.J. Suter, J. Ralph, et al., Hot-spot mix in ignition-scale implosions on the NIF , Phys

  10. JANNUS: experimental validation at the scale of atomic modelling

    NASA Astrophysics Data System (ADS)

    Serruys, Yves; Ruault, Marie-Odile; Trocellier, Patrick; Miro, Sandrine; Barbu, Alain; Boulanger, Loïc; Kaïtasov, Odile; Henry, Sylvain; Leseigneur, Olivier; Trouslard, Philippe; Pellegrino, Stéphanie; Vaubaillon, Sylvain

    2008-04-01

    Ion irradiation is well suited to simulate neutron irradiation because primary knock-on atoms (PKA) produced by neutron collisions are self ions of the target. As the main difference, the energy spectrum of ion-produced PKAs is somewhat broader than in the case of fast neutrons. Studies of the combined effects of target damaging, ion implantation effects, helium and hydrogen production, and the occurrence of nuclear reactions should be performed by co-irradiation experiments (dual or triple beam irradiation). The JANNUS project (Joint Accelerators for Nanosciences and NUclear Simulation) was started in 2002 in the frame of a collaboration between CEA (Commissariat à l'Énergie Atomique) and CNRS-IN2P3 (Centre National de la Recherche Scientifique-Institut National de Physique Nucléaire et de Physique des Particules). Two experimental sites are involved. At Saclay, three electrostatic accelerators are being coupled: a new 3 MV Pelletron™ machine equipped with an ECR multi-charged ion source, a 2.5 MV single ended Van de Graaff and a 2.25 MV General Ionex tandem. At Orsay, the 2 MV tandem ARAMIS and the 190 kV ion implanter IRMA are being coupled with a 200 kV TECNAI™ transmission electron microscope to allow simultaneous co-irradiation and observation. This paper will first discuss both advantages and limitations of the use of ion beam irradiation to simulate neutron irradiation. A technical description of both set-ups is then presented, and some details will be given concerning multi-irradiation facilities running worldwide. The main application fields of JANNUS will be further detailed. To cite this article: Y. Serruys et al., C. R. Physique 9 (2008).

  11. 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

  12. The design, fabrication and characterization of a transparent atom chip.

    PubMed

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

    2014-06-11

    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.

  13. Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene.

    PubMed

    Koizumi, Kenichi; Boero, Mauro; Shigeta, Yasuteru; Oshiyama, Atsushi

    2013-05-16

    We report first-principles molecular dynamics calculations combined with rare events sampling techniques that clarify atom-scale mechanisms of oxygen plasma etching of graphene. The obtained reaction pathways and associated free-energy landscapes show that the etching proceeds near vacancies via a two-step mechanism, formation of precursor lactone structures and the subsequent exclusive CO2 desorption. We find that atomic oxygen among the plasma components is most efficient for etching, providing a guidline in tuning the plasma conditions.

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

    PubMed

    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.

  15. Atomic-scale heterogeneity of a multicomponent bulk metallic glass with excellent glass forming ability.

    PubMed

    Fujita, T; Konno, K; Zhang, W; Kumar, V; Matsuura, M; Inoue, A; Sakurai, T; Chen, M W

    2009-08-14

    We report the atomic structure of a multicomponent Cu45Zr45Ag10 bulk metallic glass investigated by state-of-the-art experimental and computational techniques. In comparison with a binary Cu50Zr50 metallic glass, Zr-rich interpenetrating clusters centered by paired and stringed Ag atoms and Cu-rich icosahedra are widely observed in the ternary Cu45Zr45Ag10 alloy. The atomic-scale heterogeneity caused by chemical short- and medium-range order is found to play a key role in stabilizing the liquid phase and in improving the glass forming ability of the multicomponent alloy.

  16. Fundamental Enabling Issues in Nanotechnology: Stress at the Atomic Scale

    SciTech Connect

    Floro, Jerrold Anthony; Foiles, Stephen Martin; Hearne, Sean Joseph; Hoyt, Jeffrey John; Seel, Steven Craig; Edmund Blackburn Webb; Morales, Alfredo Martin; Zimmerman, Jonathan A.

    2007-10-01

    To effectively integrate nanotechnology into functional devices, fundamental aspects of material behavior at the nanometer scale must be understood. Stresses generated during thin film growth strongly influence component lifetime and performance; stress has also been proposed as a mechanism for stabilizing supported nanoscale structures. Yet the intrinsic connections between the evolving morphology of supported nanostructures and stress generation are still a matter of debate. This report presents results from a combined experiment and modeling approach to study stress evolution during thin film growth. Fully atomistic simulations are presented predicting stress generation mechanisms and magnitudes during all growth stages, from island nucleation to coalescence and film thickening. Simulations are validated by electrodeposition growth experiments, which establish the dependence of microstructure and growth stresses on process conditions and deposition geometry. Sandia is one of the few facilities with the resources to combine experiments and modeling/theory in this close a fashion. Experiments predicted an ongoing coalescence process that generates signficant tensile stress. Data from deposition experiments also support the existence of a kinetically limited compressive stress generation mechanism. Atomistic simulations explored island coalescence and deposition onto surfaces intersected by grain boundary structures to permit investigation of stress evolution during later growth stages, e.g., continual island coalescence and adatom incorporation into grain boundaries. The predictive capabilities of simulation permit direct determination of fundamental processes active in stress generation at the nanometer scale while connecting those processes, via new theory, to continuum models for much larger island and film structures. Our combined experiment and simulation results reveal the necessary materials science to tailor stress, and therefore performance, in

  17. Atomic-scale dynamics of atoms and dimers on the Si(001) surface

    SciTech Connect

    Swartzentruber, B.S.

    1996-12-31

    The kinetics of adsorbed Si monomers and dimers, at submonolayer coverage, are measured using scanning tunneling microscopy (STM). Si monomers are observed in empty-state STM images acquired between room temperature and 115 C. The monomers are trapped at the ends of rebonded-SB type dimer rows. When monomers thermally escape from the traps, they rapidly diffuse along the substrate dimer row until they find another unoccupied trap or return to their original trap. The binding activation barrier at isolated traps is {approximately}1.0 eV. A slightly lower barrier exists for monomers to hop between the ends of neighboring dimer rows - a process facilitating diffusion along segments of SB type steps. In addition to monomers, the interactions of adsorbed Si dimers with steps and islands on Si(001) are quantified using atom-tracking STM. Diffusing dimers are reflected from steps, sides of islands, and certain surface defect structures. Site-specific free energies are extracted from measurements of lattice-site occupation probabilities of dimers trapped between these reflecting barriers. Relative to the free energy of isolated dimers on a terrace, dimers located at the first lattice site next to SA steps and the sides of islands are bound by {approximately}0.03-0.06 eV. The binding decreases to half that at the second lattice site, and is indistinguishable from the free-terrace value at a distance of three or more lattice sites.

  18. Characterization of Minerals of Geochronological Interest by EPMA and Atom Probe Tomography

    NASA Astrophysics Data System (ADS)

    Snoeyenbos, D.; Jercinovic, M. J.; Reinhard, D. A.; Hombourger, C.

    2012-12-01

    Isotopic and chemical dating techniques for zircon and monazite rely on several assumptions: that initial common Pb is low to nonexistent, that the analyzed domain is chronologically homogeneous, and that any relative migration of radiogenic Pb and its parent isotopes has not exceeded the analyzed domain. Yet, both zircon and monazite commonly contain significant submicron heterogeneities that may challenge these assumptions and can complicate the interpretation of chemical and isotopic data. Compositional mapping and submicron quantitative analysis by EPMA and FE-EPMA have been found to be useful techniques both for the characterization of these heterogeneities, and for quantitative geochronological determinations within the analytical limits of these techniques and the statistics of submicron sampling. Complementary to high-resolution EPMA techniques is Atom Probe Tomography (APT), wherein a specimen with dimensions of a few hundreds of nanometers is field evaporated atom by atom. The original position of each atom is identified, along with its atomic species and isotope. The result is a reconstruction allowing quantitative three-dimensional study of the specimen at the atomic scale, with low detection limits and high mass resolution. With the introduction of laser-induced thermal pulsing to achieve field evaporation, the technique is no longer limited to conductive specimens. There exists the capability to explore the compositional and isotopic structure of insulating materials at sub-nanometer resolution. Minerals of geochronological interest have been studied by an analytical method involving first compositional mapping and submicron quantitative analysis by EPMA and FE-EPMA, and subsequent use of these data to select specific sites for APT specimen extraction by FIB. Examples presented include 1) zircon from the Taconian of New England, USA, containing a fossil resorption front included between an unmodified igneous core, and a subsequent metamorphic

  19. Dye-sensitized solar cells: Atomic scale investigation of interface structure and dynamics

    NASA Astrophysics Data System (ADS)

    Ma, Wei; Zhang, Fan; Meng, Sheng

    2014-08-01

    Recent progress in dye-sensitized solar cells (DSC) research is reviewed, focusing on atomic-scale investigations of the interface electronic structures and dynamical processes, including the structure of dye adsorption onto TiO2, ultrafast electron injection, hot-electron injection, multiple-exciton generation, and electron—hole recombination. Advanced experimental techniques and theoretical approaches are briefly summarized, and then progressive achievements in photovoltaic device optimization based on insights from atomic scale investigations are introduced. Finally, some challenges and opportunities for further improvement of dye solar cells are presented.

  20. 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.

  1. Spatial characterization of pulsed and continuous atom sources

    SciTech Connect

    Huie, C.W.

    1986-01-01

    A new concept for the determination of spatially resolved vibrational temperatures in atomic spectroscopic methods is demonstrated. A collimated laser beam is coupled to a vidicon camera to allow spatial mapping of absorption in flames. Vibrational temperature for each spatial location of the flame can be calculated by measuring the relative intensities of absorption from different vibrational levels in the ground states of the molecules. Temperature information generated by this system is very helpful to the understanding of dissociation and recombination of molecules in flames. The laser microprobe is a powerful technique for in situ elemental analysis of a small spot on the surfaces of any materials. Optimizations of the laser microprobe require the understanding of the fundamental processes that occur in the formation of the laser-generated plume. The availability of dynamic information such as spatial and temporal distribution of atoms and molecules is very important for the study of vaporization mechanisms. The spatial distribution of sodium dimers in a lower-generated plume is obtained for the first time in the laboratory. A new imaging instrument based on acousto-optic deflector has been developed for diagnostic studies of pulsed atoms sources. The device which has the capability of deflecting a laser beam across a spatial region of interest in the microsecond regime so that the transient events can be recorded in real-time is described. The instrument has been applied to the acquisition of spatially resolved scattering profiles of particles and absorption profiles of atoms in a laser microprobe.

  2. Atomic Scale Verification of Oxide-Ion Vacancy Distribution near a Single Grain Boundary in YSZ

    PubMed Central

    An, Jihwan; Park, Joong Sun; Koh, Ai Leen; Lee, Hark B.; Jung, Hee Joon; Schoonman, Joop; Sinclair, Robert; Gür, Turgut M.; Prinz, Fritz B.

    2013-01-01

    This study presents atomic scale characterization of grain boundary defect structure in a functional oxide with implications for a wide range of electrochemical and electronic behavior. Indeed, grain boundary engineering can alter transport and kinetic properties by several orders of magnitude. Here we report experimental observation and determination of oxide-ion vacancy concentration near the Σ13 (510)/[001] symmetric tilt grain-boundary of YSZ bicrystal using aberration-corrected TEM operated under negative spherical aberration coefficient imaging condition. We show significant oxygen deficiency due to segregation of oxide-ion vacancies near the grain-boundary core with half-width < 0.6 nm. Electron energy loss spectroscopy measurements with scanning TEM indicated increased oxide-ion vacancy concentration at the grain boundary core. Oxide-ion density distribution near a grain boundary simulated by molecular dynamics corroborated well with experimental results. Such column-by-column quantification of defect concentration in functional materials can provide new insights that may lead to engineered grain boundaries designed for specific functionalities. PMID:24042150

  3. 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

  4. Shear transformation distribution and activation in glasses at the atomic scale

    NASA Astrophysics Data System (ADS)

    Boioli, F.; Albaret, T.; Rodney, D.

    2017-03-01

    We characterize shear transformations (STs) at the atomic scale in a model of amorphous silicon using a mapping on Eshelby inclusions. We investigate the effect of pressure, glass relaxation, as well as damage on the ST characteristics. We show that the characteristic ST effective volume, γ0V0 , product of the ST plastic shear strain γ0 and volume V0, does not depend significantly on an applied pressure but increases with accumulated plastic deformation from about 10 Å3 in the pseudoelastic regime to about 60 Å3 once plastic flow sets in. Furthermore, by using nudged elastic band calculations, we measure the energy barrier against ST activation. Analyzing different paths leading to either an isolated ST or an avalanche, we show that the barrier is systematically controlled by the first ST with an activation volume equal to the effective volume of the ST at the activated state, which represents only a fraction of the complete ST volume. The activation volume is also found smaller for avalanches, presumably because of accumulated local damage. This work provides essential information to build reliable mesoscale models of plasticity.

  5. 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.

  6. Combined atomic-scale modelling and experimental studies of nucleation in the solid state.

    PubMed

    Cerezo, A; Hirosawa, S; Rozdilsky, I; Smith, G D W

    2003-03-15

    The process of solid-state nucleation in highly supersaturated solid solutions has been investigated on the atomic scale by a combination of three-dimensional atom probe analysis and atomistic modelling using dynamical Ising models. In binary Cu-Co alloys, a simple atom-exchange model with a single thermodynamic parameter derived from phase-diagram data was able to reproduce the atomic-scale microstructures observed in the atom probe, and also match the measured peak precipitate density. Modelling solute effects in complex copper-bearing steels required a more sophisticated model based on a vacancy-hopping mechanism and a larger number of thermodynamic and kinetic parameters derived from independent experimental data and theoretical calculations. The model gave an excellent match to the experimentally observed microstructures, and it reproduced features such as the clustering of Ni and Mn before the precipitation of Cu. The model also allowed time-dependent behaviour to be investigated, and it showed that solute clustering of Ni and Mn occurs during the cooling of the alloy. These clusters then act as heterogeneous nucleation sites for the formation of copper precipitates. Understanding such complex solute interaction effects through combined experiment and modelling is an essential step to controlling nucleation and hence the fine-scale microstructures in advanced engineering alloys.

  7. 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.

  8. Characterization of Nucleic Acid Compaction with Histone-Mimic Nanoparticles through All-Atom Molecular Dynamics.

    PubMed

    Nash, Jessica A; Singh, Abhishek; Li, Nan K; Yingling, Yaroslava G

    2015-12-22

    The development of nucleic acid (NA) based nanotechnology applications rely on the efficient packaging of DNA and RNA. However, the atomic details of NA-nanoparticle binding remains to be comprehensively characterized. Here, we examined how nanoparticle and solvent properties affect NA compaction. Our large-scale, all-atom simulations of ligand-functionalized gold nanoparticle (NP) binding to double stranded NAs as a function of NP charge and solution salt concentration reveal different responses of RNA and DNA to cationic NPs. We demonstrate that the ability of a nanoparticle to bend DNA is directly correlated with the NPs charge and ligand corona shape, where more than 50% charge neutralization and spherical shape of the NP ligand corona ensured the DNA compaction. However, NP with 100% charge neutralization is needed to bend DNA almost as efficiently as the histone octamer. For RNA in 0.1 M NaCl, even the most highly charged nanoparticles are not capable of causing bending due to charged ligand end groups binding internally to the major groove of RNA. We show that RNA compaction can only be achieved through a combination of highly charged nanoparticles with low salt concentration. Upon interactions with highly charged NPs, DNA bends through periodic variation in groove widths and depths, whereas RNA bends through expansion of the major groove.

  9. From time-resolved atomic-scale imaging of individual donors to their cooperative dynamics

    PubMed Central

    Kloth, Philipp; Wenderoth, Martin

    2017-01-01

    The key elements in the steady miniaturization process of cutting-edge semiconductor devices are the understanding and controlling of charge dynamics on the atomic scale. In detail, we address the study of charging processes of individual doping atoms and, especially, the interaction of those atoms with their surroundings. We use pulsed optical excitation in combination with scanning tunneling microscopy at the n-doped gallium arsenide [GaAs(110)] surface to investigate single donor dynamics within a nanoscaled, localized space charge region. Tuning the tunnel rate can drive the system into nonequilibrium conditions, allowing distinction between the decay of optically induced free charge carriers and the decay of donor charge states. The latter process is atomically resolved and discussed with respect to donor-level binding energies and local donor configurations. PMID:28345034

  10. Atomic Scale Study on Growth and Heteroepitaxy of ZnO Monolayer on Graphene

    PubMed Central

    2016-01-01

    Atomically thin semiconducting oxide on graphene carries a unique combination of wide band gap, high charge carrier mobility, and optical transparency, which can be widely applied for optoelectronics. However, study on the epitaxial formation and properties of oxide monolayer on graphene remains unexplored due to hydrophobic graphene surface and limits of conventional bulk deposition technique. Here, we report atomic scale study of heteroepitaxial growth and relationship of a single-atom-thick ZnO layer on graphene using atomic layer deposition. We demonstrate atom-by-atom growth of zinc and oxygen at the preferential zigzag edge of a ZnO monolayer on graphene through in situ observation. We experimentally determine that the thinnest ZnO monolayer has a wide band gap (up to 4.0 eV), due to quantum confinement and graphene-like structure, and high optical transparency. This study can lead to a new class of atomically thin two-dimensional heterostructures of semiconducting oxides formed by highly controlled epitaxial growth. PMID:28002942

  11. Atomic-scale friction behavior of layered graphene and graphene-like BN materials modulated by interaction potential

    NASA Astrophysics Data System (ADS)

    Zhuang, Chunqiang; Liu, Lei

    2017-08-01

    The understanding of fundamental issues related to friction at the atomic scale remains a great challenge due to the large difference between macroscopic and microscopic frictional behaviors. Here based on first-principles calculations, the applicability of macroscopic friction laws to the atomic scale is studied. The underlying mechanism that governs friction behavior is also explored. A completely new perspective of understanding the friction at the atomic scale is presented according to the observation of the applicability of friction law at the atomic scale and the variations of interaction potential induced by the number of layer and normal load.

  12. 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

  13. 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.

  14. Engineering the magnetic anisotropy of atomic-scale nanostructure under electric field

    NASA Astrophysics Data System (ADS)

    Zhu, Wanjiao; Ding, Hang-Chen; Tong, Wen-Yi; Gong, Shi-Jing; Wan, Xiangang; Duan, Chun-Gang

    2015-02-01

    Atomic-scale magnetic nanostructures are promising candidates for future information processing devices. Utilizing external electric field to manipulate their magnetic properties is an especially thrilling project. Here, by carefully identifying the different contributions of each atomic orbital to the magnetic anisotropy energy (MAE) of the ferromagnetic metal films, we argue that it is possible to engineer both the MAE and the magnetic response to the electric field of atomic-scale magnetic nanostructures. Taking the iron monolayer as a matrix, we propose several interesting iron nanostructures with dramatically different magnetic properties. Such nanostructures could exhibit a strong magnetoelectric effect. Our work may open new avenues to the artificial design of electrically controlled magnetic devices.

  15. Mechanical characterization of cellulose single nanofiber by atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Zhai, Lindong; Kim, Jeong Woong; Lee, Jiyun; Kim, Jaehwan

    2017-04-01

    Cellulose fibers are strong natural fibers and they are renewable, biodegradable and the most abundant biopolymer in the world. So to develop new cellulose fibers based products, the mechanical properties of cellulose nanofibers would be a key. The atomic microscope is used to measure the mechanical properties of cellulose nanofibers based on 3-points bending of cellulose nanofiber. The cellulose nanofibers were generated for an aqueous counter collision system. The cellulose microfibers were nanosized under 200 MPa high pressure. The cellulose nanofiber suspension was diluted with DI water and sprayed on the silicon groove substrate. By performing a nanoscale 3-points bending test using the atomic force microscopy, a known force was applied on the center of the fiber. The elastic modulus of the single nanofiber is obtained by calculating the fiber deflection and several parameters. The elastic modulus values were obtained from different resources of cellulose such as hardwood, softwood and cotton.

  16. Characterizing high- n quasi-one-dimensional strontium Rydberg atoms

    NASA Astrophysics Data System (ADS)

    Hiller, Moritz; Yoshida, Shuhei; Burgdörfer, Joachim; Ye, Shuzhen; Zhang, Xinyue; Dunning, F. Barry

    2014-05-01

    The production of high- n, n ~ 300 , quasi-one-dimensional strontium Rydberg atoms by two-photon excitation of selected extreme Stark states in the presence of a weak dc field is examined using a crossed laser-atom beam geometry. The polarization of the product states is probed using three independent techniques which are analyzed with the aid of classical-trajectory Monte Carlo simulations that employ initial ensembles based on quantum calculations using a two-active-electron model. Comparisons between theory and experiment demonstrate that the product states have large dipole moments, ~ 1 . 0 - 1 . 2n2 a . u . and that they can be engineered using pulsed electric fields to create a wide variety of target states. Research supported by the NSF, the Robert A Welch Foundation, and the FWF (Austria).

  17. Characterization of copper atoms in bilirubin oxidase by spectroscopic analyses.

    PubMed

    Gotoh, Y; Kondo, Y; Kaji, H; Takeda, A; Samejima, T

    1989-10-01

    Bilirubin oxidase [EC 1.3.3.5], purified from the culture medium of Myrothecium verrucaria, was found to contain two blue copper atoms per protein molecule with a molecular weight of ca. 52 kDa. The two copper atoms were estimated to be in the all cupric state by the cuproine colorimetric method and also atomic absorption analysis. We could remove the reduce cuprous ions from the holo enzyme by adding ascorbate, followed by a KCN solution, yielding an apo-enzyme with no activity. The apo-enzyme can be reconstituted with Cu or other divalent cations such as Co, Fe, and Cd, with accompanying recovery of the enzyme activity. The activity recovery depended upon the species of cation employed; Cu being most effective, an almost 100% recovery, and Cd the least, only a 25% recovery. We could obtain information on the copper ions and their coordination structure by spectroscopic analyses of the apo- and reconstituted enzymes, obtaining such as absorption, CD, MCD, and XPS spectra. The bilirubin oxidase catalyzed-reaction was a second order reaction with respect to copper bound with protein. The donor set was of the CuSS*N2 (S = Cys, S* = Met, N = His) type, i.e., the same as in the case of blue copper proteins. On studying the Co-substituted enzyme, it was revealed that the copper site of the enzyme had a 4-coordinated structure.

  18. Method for characterizing nanoscale wear of atomic force microscope tips.

    PubMed

    Liu, Jingjing; Notbohm, Jacob K; Carpick, Robert W; Turner, Kevin T

    2010-07-27

    Atomic force microscopy (AFM) is a powerful tool for studying tribology (adhesion, friction, and lubrication) at the nanoscale and is emerging as a critical tool for nanomanufacturing. However, nanoscale wear is a key limitation of conventional AFM probes that are made of silicon and silicon nitride (SiNx). Here we present a method for systematically quantifying tip wear, which consists of sequential contact-mode AFM scans on ultrananocrystalline diamond surfaces with intermittent measurements of the tip properties using blind reconstruction, adhesion force measurements, and transmission electron microscopy (TEM). We demonstrate direct measurement of volume loss over the wear test and agreement between blind reconstruction and TEM imaging. The geometries of various types of tips were monitored over a scanning distance of approximately 100 mm. The results show multiple failure mechanisms for different materials, including nanoscale fracture of a monolithic Si tip upon initial engagement with the surface, film failure of a SiNx-coated Si tip, and gradual, progressive wear of monolithic SiNx tips consistent with atom-by-atom attrition. Overall, the method provides a quantitative and systematic process for examining tip degradation and nanoscale wear, and the experimental results illustrate the multiple mechanisms that may lead to tip failure.

  19. Nucleation and growth of minerals: Atomic-, meso- and pore-scale perspectives

    NASA Astrophysics Data System (ADS)

    Stack, A. G.; Bracco, J. N.; Rother, G.; Anovitz, L.; Fernandez-martinez, A.; Waychunas, G.; Gale, J. D.; Raiteri, P.

    2012-12-01

    The ability to predict and control the nucleation and growth of minerals is important in a variety of applications such as disposal of spent nuclear fuel, scale formation during oil, gas and geothermal production, remediation of contaminants such as toxic metals and sequestration of carbon dioxide. Macroscopic net reaction rates and mineral/material morphologies all are ultimately driven by atomic-scale reactions on surfaces. While our ability to determine and detect atomic-scale processes has improved, significant challenges remain in relating these to macroscopic observables. The meso-scale offers us a potential ability to bridge these disparate time- and length-scales. In this talk, I will discuss our recent work to relate atomic-level reactions to macroscopic rates via the meso-scale on two common sparingly-soluble ionically-bonded salts: calcite (CaCO3) and barite (BaSO4),. First, I will discuss our efforts to use rare event theories (e.g., metadynamics, umbrella sampling, reactive flux) coupled to molecular dynamics simulations to determine the mechanisms and rates of mineral growth reactions that are too slow to simulate directly. Specifically I will discuss 'kink site nucleation' reactions, thought to be rate limiting under many conditions close to equilibrium during crystal growth. Second, I will discuss our efforts to infer the rates of attachment and detachment to these sites during from atomic force microscopy experiments of monomolecular step velocities as a function of saturation index and aqueous cation-to-anion ratio. I will conclude with studies of the nucleation of calcium carbonate in a synthetic porous media, controlled pore glass. Here I show that pore-scale processes and the interaction between substrate and solute can change not just rates, but in which pores precipitation preferentially occurs.

  20. Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles.

    PubMed

    Lin, Pin Ann; Gomez-Ballesteros, Jose L; Burgos, Juan C; Balbuena, Perla B; Natarajan, Bharath; Sharma, Renu

    2017-05-01

    Rational catalyst design requires an atomic scale mechanistic understanding of the chemical pathways involved in the catalytic process. A heterogeneous catalyst typically works by adsorbing reactants onto its surface, where the energies for specific bonds to dissociate and/or combine with other species (to form desired intermediate or final products) are lower. Here, using the catalytic growth of single-walled carbon nanotubes (SWCNTs) as a prototype reaction, we show that the chemical pathway may in-fact involve the entire catalyst particle, and can proceed via the fluctuations in the formation and decomposition of metastable phases in the particle interior. We record in situ and at atomic resolution, the dynamic phase transformations occurring in a Cobalt catalyst nanoparticle during SWCNT growth, using a state-of-the-art environmental transmission electron microscope (ETEM). The fluctuations in catalyst carbon content are quantified by the automated, atomic-scale structural analysis of the time-resolved ETEM images and correlated with the SWCNT growth rate. We find the fluctuations in the carbon concentration in the catalyst nanoparticle and the fluctuations in nanotube growth rates to be of complementary character. These findings are successfully explained by reactive molecular dynamics (RMD) simulations that track the spatial and temporal evolution of the distribution of carbon atoms within and on the surface of the catalyst particle. We anticipate that our approach combining real-time, atomic-resolution image analysis and molecular dynamics simulations will facilitate catalyst design, improving reaction efficiencies and selectivity towards the growth of desired structure.

  1. Atomic-scale imaging of few-layer black phosphorus and its reconstructed edge

    NASA Astrophysics Data System (ADS)

    Lee, Yangjin; Yoon, Jun-Yeong; Scullion, Declan; Jang, Jeongsu; Santos, Elton J. G.; Jeong, Hu Young; Kim, Kwanpyo

    2017-03-01

    Black phosphorus (BP) has recently emerged as an alternative 2D semiconductor owing to its fascinating electronic properties such as tunable bandgap and high charge carrier mobility. The structural investigation of few-layer BP, such as identification of layer thickness and atomic-scale edge structure, is of great importance to fully understand its electronic and optical properties. Here we report atomic-scale analysis of few-layered BP performed by aberration corrected transmission electron microscopy (TEM). We establish the layer-number-dependent atomic resolution imaging of few-layer BP via TEM imaging and image simulations. The structural modification induced by the electron beam leads to revelation of crystalline edge and formation of BP nanoribbons. Atomic resolution imaging of BP clearly shows the reconstructed zigzag (ZZ) edge structures, which is also corroborated by van der Waals first principles calculations on the edge stability. Our study on the precise identification of BP thickness and atomic-resolution imaging of edge structures will lay the groundwork for investigation of few-layer BP, especially BP in nanostructured forms.

  2. Mechanism of atomic-scale passivation and flattening of semiconductor surfaces by wet-chemical preparations

    NASA Astrophysics Data System (ADS)

    Arima, Kenta; Endo, Katsuyoshi; Yamauchi, Kazuto; Hirose, Kikuji; Ono, Tomoya; Sano, Yasuhisa

    2011-10-01

    Atomic arrangements of Si(001), Si(110) and 4H-SiC(0001) surfaces after wet-chemical preparations are investigated with scanning tunneling microscopy. Their passivated structures as well as the surface formation mechanisms in aqueous solutions are discussed. On both Si(001) and Si(110) surfaces, simple 1 × 1 phases terminated by H atoms are clearly resolved after dilute HF dipping. Subsequent etching with water produces the surfaces with 'near-atomic' smoothness. The mechanisms of atomic-scale preferential etching in water are described in detail together with first-principles calculations. Furthermore, 4H-SiC(0001), which is a hard material and where it is difficult to control the surface structure by solutions, is flattened on the atomic scale with Pt as a catalyst in HF solution. After a mechanism is proposed based on electroless oxidation, the flattened surface mainly composed of a 1 × 1 phase is analyzed. The obtained results will be helpful from various scientific and technological viewpoints.

  3. 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.

  4. Nanometer scale composition study of MBE grown BGaN performed by atom probe tomography

    NASA Astrophysics Data System (ADS)

    Bonef, Bastien; Cramer, Richard; Speck, James S.

    2017-06-01

    Laser assisted atom probe tomography is used to characterize the alloy distribution in BGaN. The effect of the evaporation conditions applied on the atom probe specimens on the mass spectrum and the quantification of the III site atoms is first evaluated. The evolution of the Ga++/Ga+ charge state ratio is used to monitor the strength of the applied field. Experiments revealed that applying high electric fields on the specimen results in the loss of gallium atoms, leading to the over-estimation of boron concentration. Moreover, spatial analysis of the surface field revealed a significant loss of atoms at the center of the specimen where high fields are applied. A good agreement between X-ray diffraction and atom probe tomography concentration measurements is obtained when low fields are applied on the tip. A random distribution of boron in the BGaN layer grown by molecular beam epitaxy is obtained by performing accurate and site specific statistical distribution analysis.

  5. 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.

  6. DNA flexibility on short length scales probed by atomic force microscopy.

    PubMed

    Mazur, Alexey K; Maaloum, Mounir

    2014-02-14

    Unusually high bending flexibility has been recently reported for DNA on short length scales. We use atomic force microscopy (AFM) in solution to obtain a direct estimate of DNA bending statistics for scales down to one helical turn. It appears that DNA behaves as a Gaussian chain and is well described by the wormlike chain model at length scales beyond 3 helical turns (10.5 nm). Below this threshold, the AFM data exhibit growing noise because of experimental limitations. This noise may hide small deviations from the Gaussian behavior, but they can hardly be significant.

  7. Using ultrasonic atomization to produce an aerosol of micron-scale particles

    SciTech Connect

    Donnelly, T.D.; Hogan, J.; Mugler, A.; Schubmehl, M.; Schommer, N.; Bernoff, A.J.; Dasnurkar, S.; Ditmire, T.

    2005-11-15

    A device that uses ultrasonic atomization of a liquid to produce an aerosol of micron-scale droplets is described. This device represents a new approach to producing targets relevant to laser-driven fusion studies, and to rare studies of nonlinear optics in which wavelength-scale targets are irradiated. The device has also made possible tests of fluid dynamics models in a novel phase space. The distribution of droplet sizes produced by the device and the threshold power required for droplet production are shown to follow scaling laws predicted by fluid dynamics.

  8. Using ultrasonic atomization to produce an aerosol of micron-scale particles

    NASA Astrophysics Data System (ADS)

    Donnelly, T. D.; Hogan, J.; Mugler, A.; Schubmehl, M.; Schommer, N.; Bernoff, A. J.; Dasnurkar, S.; Ditmire, T.

    2005-11-01

    A device that uses ultrasonic atomization of a liquid to produce an aerosol of micron-scale droplets is described. This device represents a new approach to producing targets relevant to laser-driven fusion studies, and to rare studies of nonlinear optics in which wavelength-scale targets are irradiated. The device has also made possible tests of fluid dynamics models in a novel phase space. The distribution of droplet sizes produced by the device and the threshold power required for droplet production are shown to follow scaling laws predicted by fluid dynamics.

  9. Interaction of primary cascades with different atomic grain boundaries in α-Zr: An atomic scale study

    NASA Astrophysics Data System (ADS)

    Hatami, F.; Feghhi, S. A. H.; Arjhangmehr, A.; Esfandiarpour, A.

    2016-11-01

    In this paper, we investigate interaction of primary cascades with grain boundaries (GBs) in α-Zr using the atomistic-scale simulations, and intend to study the influence of different GB structures on production and evolution of defects on picosecond timescale. We observe that, contrary to the previous results in cubic metals, GBs in α-Zr are not necessarily biased toward interstitials, and can preferentially absorb vacancies. Further, in terms of energetic and kinetic behavior, we find that GBs act as defect sinks due to the substantial reduction of defect formation energies and migration barriers in close vicinity of the GB center, with either a preference toward interstitials or vacancies which depends on the atomic structure of the boundaries. Finally, using continuous ion bombardment, we investigate the stability of GBs in sever irradiation environment. The results indicate that the sink strength and efficiency of boundaries varies with increasing accumulated defects in GB region.

  10. Construction of an E. Coli genome-scale atom mapping model for MFA calculations.

    PubMed

    Ravikirthi, Prabhasa; Suthers, Patrick F; Maranas, Costas D

    2011-06-01

    Metabolic flux analysis (MFA) has so far been restricted to lumped networks lacking many important pathways, partly due to the difficulty in automatically generating isotope mapping matrices for genome-scale metabolic networks. Here we introduce a procedure that uses a compound matching algorithm based on the graph theoretical concept of pattern recognition along with relevant reaction information to automatically generate genome-scale atom mappings which trace the path of atoms from reactants to products for every reaction. The procedure is applied to the iAF1260 metabolic reconstruction of Escherichia coli yielding the genome-scale isotope mapping model imPR90068. This model maps 90,068 non-hydrogen atoms that span all 2,077 reactions present in iAF1260 (previous largest mapping model included 238 reactions). The expanded scope of the isotope mapping model allows the complete tracking of labeled atoms through pathways such as cofactor and prosthetic group biosynthesis and histidine metabolism. An EMU representation of imPR90068 is also constructed and made available.

  11. 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.

  12. 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

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

    NASA Astrophysics Data System (ADS)

    Schnohr, C. S.

    2015-09-01

    Compound semiconductor alloys such as InxGa1-xAs, GaAsxP1-x, or CuInxGa1-xSe2 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-VI2 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.

  14. Structural characterization of Pt-Pd and Pd-Pt core-shell nanoclusters at atomic resolution.

    PubMed

    Sanchez, Sergio I; Small, Matthew W; Zuo, Jian-min; Nuzzo, Ralph G

    2009-06-24

    We describe the results of a study at atomic resolution of the structures exhibited by polymer-capped monometallic and bimetallic Pt and Pd nanoclusters--models for nanoscale material electrocatalysts--as carried out using an aberration-corrected scanning transmission electron microscope (STEM). The coupling of sub-nanometer resolution with Z-contrast measurements provides unprecedented insights into the atomic structures and relative elemental speciation of Pt and Pd within these clusters. The work further defines the nature of deeply quenched states that prevent facile conversions of core-shell motifs to equilibrium alloys and the nature of nonidealities such as twinning (icosahedral cores) and atomic segregation that these structures can embed. The nature of the facet structure present in these model systems is revealed by theory directed modeling in which experimental intensity profiles obtained in Z-contrast measurements at atomic resolution are compared to simulated intensity profiles using theoretically predicted cluster geometries. These comparisons show close correspondences between experiment and model and highlight striking structural complexities in these systems that are compositionally sensitive and subject to amplification by subsequent cluster growth processes. The work demonstrates an empowering competency in nanomaterials research for STEM measurements carried out using aberration corrected microscopes, approaches that hold considerable promise for characterizing the structure of these and other important catalytic materials systems at the atomic scale.

  15. 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.

  16. 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.

  17. 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.

  18. Comparison of void strengthening in fcc and bcc metals : large-scale atomic-level modelling.

    SciTech Connect

    Osetskiy, Yury N; Bacon, David J

    2005-01-01

    Strengthening due to voids can be a significant radiation effect in metals. Treatment of this by elasticity theory of dislocations is difficult when atomic structure of the obstacle and dislocation is influential. In this paper, we report results of large-scale atomic-level modelling of edge dislocation-void interaction in fcc (copper) and bcc (iron) metals. Voids of up to 5 nm diameter were studied over the temperature range from 0 to 600 K. We demonstrate that atomistic modelling is able to reveal important effects, which are beyond the continuum approach. Some arise from features of the dislocation core and crystal structure, others involve dislocation climb and temperature effects.

  19. Atomic Layer Deposition of Titanium Oxide on Single-Layer Graphene: An Atomic-Scale Study toward Understanding Nucleation and Growth

    PubMed Central

    2017-01-01

    Controlled synthesis of a hybrid nanomaterial based on titanium oxide and single-layer graphene (SLG) using atomic layer deposition (ALD) is reported here. The morphology and crystallinity of the oxide layer on SLG can be tuned mainly with the deposition temperature, achieving either a uniform amorphous layer at 60 °C or ∼2 nm individual nanocrystals on the SLG at 200 °C after only 20 ALD cycles. A continuous and uniform amorphous layer formed on the SLG after 180 cycles at 60 °C can be converted to a polycrystalline layer containing domains of anatase TiO2 after a postdeposition annealing at 400 °C under vacuum. Using aberration-corrected transmission electron microscopy (AC-TEM), characterization of the structure and chemistry was performed on an atomic scale and provided insight into understanding the nucleation and growth. AC-TEM imaging and electron energy loss spectroscopy revealed that rocksalt TiO nanocrystals were occasionally formed at the early stage of nucleation after only 20 ALD cycles. Understanding and controlling nucleation and growth of the hybrid nanomaterial are crucial to achieving novel properties and enhanced performance for a wide range of applications that exploit the synergetic functionalities of the ensemble. PMID:28356613

  20. Atomic Layer Deposition of Titanium Oxide on Single-Layer Graphene: An Atomic-Scale Study toward Understanding Nucleation and Growth.

    PubMed

    Zhang, Yucheng; Guerra-Nuñez, Carlos; Utke, Ivo; Michler, Johann; Agrawal, Piyush; Rossell, Marta D; Erni, Rolf

    2017-03-14

    Controlled synthesis of a hybrid nanomaterial based on titanium oxide and single-layer graphene (SLG) using atomic layer deposition (ALD) is reported here. The morphology and crystallinity of the oxide layer on SLG can be tuned mainly with the deposition temperature, achieving either a uniform amorphous layer at 60 °C or ∼2 nm individual nanocrystals on the SLG at 200 °C after only 20 ALD cycles. A continuous and uniform amorphous layer formed on the SLG after 180 cycles at 60 °C can be converted to a polycrystalline layer containing domains of anatase TiO2 after a postdeposition annealing at 400 °C under vacuum. Using aberration-corrected transmission electron microscopy (AC-TEM), characterization of the structure and chemistry was performed on an atomic scale and provided insight into understanding the nucleation and growth. AC-TEM imaging and electron energy loss spectroscopy revealed that rocksalt TiO nanocrystals were occasionally formed at the early stage of nucleation after only 20 ALD cycles. Understanding and controlling nucleation and growth of the hybrid nanomaterial are crucial to achieving novel properties and enhanced performance for a wide range of applications that exploit the synergetic functionalities of the ensemble.

  1. 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

  2. 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.

  3. Realization and characterization of a beam of titanium atoms

    NASA Astrophysics Data System (ADS)

    Azaroual, E. M.; Luc, P.; Vetter, R.

    1992-06-01

    A dense thermal beam of titanium atoms has been realized using a tungsten crucible inside a high temperature oven (leqslant 2 300 K). Its flux (≈ 10^{14} atom/cm^2/s) and its long term stability have been measured by means of a quartz balance, its angular divergence has been evaluated from the size of a metallic spot deposited on a glass plate. A spectroscopic investigation performed via the laser-induced fluorescence technique has led to the measurement of the isotope shifts between ^{46}Ti, ^{48}Ti and ^{50}Ti, for six visible 3d^2 4s^2 a ^3FJ''to 3d^2 4s4p z ^5DJ' transitions. This beam offers the characteristics required to apply high resolution laser techniques to reaction dynamics crossed-beam experiments. Un jet intense de titane atomique a été réalisé à partir d'un creuset de tungstène porté à haute température (leqslant 2 300 K). Le flux (≈ 10^{14} atomes/cm^2/s) et la stabilité à long terme du jet ont été mesurés avec une balance à quartz ; la divergence angulaire a été évaluée à partir de la dimension de dépôts métalliques sur des lames-témoin. Le jet a également été caractérisé par spectroscopie : la technique de fluorescence induite par laser a permis de mesurer le déplacement spectral dû aux isotopes 46, 48 et 50 de Ti, pour six transitions visibles du type 3d^2 4s^2 a ^3FJ''to 3d^2 4s4p z ^5DJ'. Le jet réalisé offre les caractéristiques requises pour l'application des techniques laser à haute résolution aux expériences de dynamique réactionnelle en faisceaux croisés.

  4. 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

  5. Unexpected ordering at the atomic scale interface of SrRuO3 and BaTiO3

    NASA Astrophysics Data System (ADS)

    Baddorf, Arthur P.

    2011-03-01

    Atomically engineered oxide multilayers and superlattices display unique properties responsive to the electronic and atomic structures of the interfaces. Interfaces can exhibit not only two-dimensional functionality, but have the power to dictate the properties of thin films. A clear example is found in ferroelectric thin films, where the domain size, orientation, and transport properties are controlled by top and buried interfaces. We have explored a prototypical ferroelectric - bottom electrode interface by characterizing BaTi O3 grown on SrRu O3 . Films were grown on SrTi O3 substrates by pulsed laser deposition, monitored by high-pressure reflection high-energy diffraction, exhibited high crystalline quality in electron diffraction and cross-sectional transmission electron microscopy (STEM), and were flat according to atomic force microscopy. Despite multiple indicators commonly accepted to confirm a sharp interface, atomically the structure is more complex. When grown in a typical oxygen pressure, at or below 10 mTorr, in situ scanning tunneling microscopy (STM) revealed the SrRu O3 surface is littered with oxygen vacancies. For growth or post-annealing above ~ 100 mtorr, vacancies were removed, but STM and low energy electron diffraction (LEED) disclosed a surface reconstruction consisting of parallel rows with periodicity doubled in one direction. Density function theory (DFT) suggests these rows are chains of Sr and O raised by excess oxygen. Both LEED and cross-sectional STEM revealed that this reconstruction persists at the buried interface and modifies the structure of subsequent BaTi O3 layers. By four layers, the BaTi O3 surface returns to a bulk-like structure with upward polar distortion. This study emphasizes the importance of atomic scale structural studies of what may otherwise appear as sharp interfaces. Research at ORNL's CNMS was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. DOE.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Fast Atomic-Scale Elemental Mapping of Crystalline Materials by STEM Energy-Dispersive X-Ray Spectroscopy Achieved with Thin Specimens.

    PubMed

    Lu, Ping; Yuan, Renliang; Zuo, Jian Min

    2017-02-01

    Elemental mapping at the atomic-scale by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) provides a powerful real-space approach to chemical characterization of crystal structures. However, applications of this powerful technique have been limited by inefficient X-ray emission and collection, which require long acquisition times. Recently, using a lattice-vector translation method, we have shown that rapid atomic-scale elemental mapping using STEM-EDS can be achieved. This method provides atomic-scale elemental maps averaged over crystal areas of ~few 10 nm2 with the acquisition time of ~2 s or less. Here we report the details of this method, and, in particular, investigate the experimental conditions necessary for achieving it. It shows, that in addition to usual conditions required for atomic-scale imaging, a thin specimen is essential for the technique to be successful. Phenomenological modeling shows that the localization of X-ray signals to atomic columns is a key reason. The effect of specimen thickness on the signal delocalization is studied by multislice image simulations. The results show that the X-ray localization can be achieved by choosing a thin specimen, and the thickness of less than about 22 nm is preferred for SrTiO3 in [001] projection for 200 keV electrons.

  11. Influence of bubble size on effervescent atomization. Part 1: bubble characterization and mean spray features

    NASA Astrophysics Data System (ADS)

    Lewis, Taylor; Shepard, Thomas; Forliti, David

    2016-11-01

    In the effervescent atomization process a gas-liquid bubbly mixture is ejected from a nozzle with the goal of enhancing liquid break-up. In this work, high speed images are taken of the bubbly flow inside of an effervescent atomizer as well as downstream of the atomizer exit. The use of varying porous plate media grades and channel inserts at the air injection site of the atomizer permitted independent control of mean bubble size. Digital image analyses were used for bubble characterization and measuring mean spray features. The roles of air injection geometry on bubble population parameters inside of the effervescent atomizer are detailed. The effect of bubble size is examined at multiple gas to liquid flow rate ratios for which the bubbly flow regime was maintained. Results are presented demonstrating the influence of bubble size on the average jet width, jet dark core length, and liquid break-up.

  12. METHODS FOR MULTI-SPATIAL SCALE CHARACTERIZATION OF RIPARIAN CORRIDORS

    EPA Science Inventory

    This paper describes the application of aerial photography and GIS technology to develop flexible and transferable methods for multi-spatial scale characterization and analysis of riparian corridors. Relationships between structural attributes of riparian corridors and indicator...

  13. Multi-scale forest landscape pattern characterization

    NASA Astrophysics Data System (ADS)

    Wang, Jialing

    The purpose of this dissertation is to examine several important issues in landscape pattern analysis, including the identification of important landscape metrics, the impact of the modifiable areal unit problem (MAUP) in landscape pattern analysis, the linkage between pattern and process, and the application of landscape pattern analysis. A theoretical framework of hierarchical patch dynamics paradigm and a technical framework of GIS and remote sensing integration are employed to address these questions. The Red Hills region of southwestern Georgia and northern Florida is chosen as the study area. Land use/cover (LULC) and longleaf pine distribution maps were generated through satellite image classification. Sub-watersheds were used as the main analysis units. Principal component analysis (PCA) was conducted on 43 sub-watersheds at three hierarchical LULC levels to identify important landscape metrics. At both landscape- and class-levels, the measurement of fragmentation was identified as the most important landscape dimension. Other dimensions and important metrics varied with different scales. Hexagons were used as an alternative zoning system to examine the MAUP impact in landscape pattern analysis. The results indicated that landscape pattern analyses at class level and at broader scales were more sensitive to MAUP than at landscape level and at finer scales. Local-scale pattern analysis based on moving window analysis greatly reduced the impact of MAUP at class level, but had little effects at landscape level. An examination of the relationship between landscape pattern variables and biophysical/socio-economic variables was undertaken by using statistical analysis. The biophysical variables of soil drainage and mean slope and the socio-economic variables of road density, population density, distance to Tallahassee, Florida, and plantation amount were found to be closely correlated to the landscape patterns in this region. However, a large amount of variation

  14. 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.

  15. Implementation of atomic layer etching of silicon: Scaling parameters, feasibility, and profile control

    SciTech Connect

    Ranjan, Alok Wang, Mingmei; Sherpa, Sonam D.; Rastogi, Vinayak; Koshiishi, Akira; Ventzek, Peter L. G.

    2016-05-15

    Atomic or layer by layer etching of silicon exploits temporally segregated self-limiting adsorption and material removal steps to mitigate the problems associated with continuous or quasicontinuous (pulsed) plasma processes: selectivity loss, damage, and profile control. Successful implementation of atomic layer etching requires careful choice of the plasma parameters for adsorption and desorption steps. This paper illustrates how process parameters can be arrived at through basic scaling exercises, modeling and simulation, and fundamental experimental tests of their predictions. Using chlorine and argon plasma in a radial line slot antenna plasma source as a platform, the authors illustrate how cycle time, ion energy, and radical to ion ratio can be manipulated to manage the deviation from ideality when cycle times are shortened or purges are incomplete. Cell based Monte Carlo feature scale modeling is used to illustrate profile outcomes. Experimental results of atomic layer etching processes are illustrated on silicon line and space structures such that iso-dense bias and aspect ratio dependent free profiles are produced. Experimental results also illustrate the profile control margin as processes move from atomic layer to multilayer by layer etching. The consequence of not controlling contamination (e.g., oxygen) is shown to result in deposition and roughness generation.

  16. 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.

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

    DOE PAGES

    Lu, Ping; Romero, Eric; Lee, Shinbuhm; ...

    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

  18. 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

    2016-01-07

    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.

  19. 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.

  20. An experimental study of micron-scale droplet aerosols produced via ultrasonic atomization

    NASA Astrophysics Data System (ADS)

    Donnelly, T. D.; Hogan, J.; Mugler, A.; Schommer, N.; Schubmehl, M.; Bernoff, Andrew J.; Forrest, B.

    2004-08-01

    In the last 10 years, laser-driven fusion experiments performed on atomic clusters of deuterium have shown a surprisingly high neutron yield per joule of input laser energy. Results indicate that the optimal cluster size for maximizing fusion events should be in the 0.01-1 μm diameter range, but an appropriate source of droplets of this size does not exist. In an attempt to meet this need, we use ultrasonic atomization to generate micron-scale droplet aerosols of high average density, and we have developed and refined a reliable droplet sizing technique based on Mie scattering. Harmonic excitation of the fluid in the MHz range yields an aerosol of droplets with diameters of a few microns. The droplet diameter distribution is well-peaked and the relationship between average droplet size and forcing frequency follows an inviscid scaling law, predictable by dimensional analysis and consistent with the linear theory for Faraday excitation of an infinitely deep fluid.

  1. Atomic-scale ultralow friction simulation of superlubricity of C60 molecular bearing

    NASA Astrophysics Data System (ADS)

    Sasaki, Naruo; Itamura, Noriaki; Miura, Kouji

    2007-11-01

    Simulation of superlubricity of C60 molecular bearing is performed based on molecular mechanics. Atomic-scale frictional feature along [10 overline 1 0] direction of the graphite/C60/graphite interface is numerically investigated compared with that of the graphite/graphite/graphite interface. Simulated interlayer distances of about 1.3nm are in good agreement with previous experimental results[1-3]. Atomic-scale friction coefficient of graphite/C60/graphite interface decreases to about 30% of that of the graphite/graphite/graphite interface. It is clarified that three-dimensional degree of freedom of intercalated C60 motion is one of origins of ultralow friction of graphite/C60/graphite interface along [10 overline 1 0] direction.

  2. 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

  3. Atomic dynamic functional interaction patterns for characterization of ADHD.

    PubMed

    Ou, Jinli; Lian, Zhichao; Xie, Li; Li, Xiang; Wang, Peng; Hao, Yun; Zhu, Dajiang; Jiang, Rongxin; Wang, Yufeng; Chen, Yaowu; Zhang, Jing; Liu, Tianming

    2014-10-01

    Modeling abnormal temporal dynamics of functional interactions in psychiatric disorders has been of great interest in the neuroimaging field, and thus a variety of methods have been proposed so far. However, the temporal dynamics and disease-related abnormalities of functional interactions within specific data-driven discovered subnetworks have been rarely explored yet. In this work, we propose a novel computational framework composed of an effective Bayesian connectivity change point model for modeling functional brain interactions and their dynamics simultaneously and an effective variant of nonnegative matrix factorization for assessing the functional interaction abnormalities within subnetworks. This framework has been applied on the resting state fmagnetic resonance imaging (fMRI) datasets of 23 children with attention-deficit/hyperactivity disorder (ADHD) and 45 normal control (NC) children, and has revealed two atomic functional interaction patterns (AFIPs) discovered for ADHD and another two AFIPs derived for NC. Together, these four AFIPs could be grouped into two pairs, one common pair representing the common AFIPs in ADHD and NC, and the other abnormal pair representing the abnormal AFIPs in ADHD. Interestingly, by comparing the abnormal AFIP pair, two data-driven abnormal functional subnetworks are derived. Strikingly, by evaluating the approximation based on the four AFIPs, all of the ADHD children were successfully differentiated from NCs without any false positive.

  4. Direct Atomic Scale Observation of the Structure and Chemistry of Order/Disorder Interfaces

    DTIC Science & Technology

    2008-02-01

    contains color. 14. ABSTRACT The high strength of many metallic alloys, including nickel base superalloys used in aircraft jet engines, especially...tomography the atomic scale structure and chemistry across the order/disorder interface in nickel base superalloys has been determined. While, the...including nickel base superalloys used in aircraft jet engines, especially at elevated temperatures, is often attributed to the presence of homogeneously

  5. RF-Interrogated End-State Chip-Scale Atomic Clock

    DTIC Science & Technology

    2007-11-01

    designed, fabricated, and characterized. Batch-fabrication techniques were implemented to develop a VCSEL pump laser , alkali -vapor cells, thermally...0 hyperfine transition (CPT), optically pumped by a circularly-polarized laser , have been demonstrated to provide low power consumption atomic clocks...advantages for clock miniaturization due to the natural optical pumping from a circularly polarized laser to the spin state of maximum angular

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Quantifying, characterizing, and controlling information flow in ultracold atomic gases

    SciTech Connect

    Haikka, P.; McEndoo, S.; Maniscalco, S.; Palma, G. M.

    2011-09-15

    We study quantum information flow in a model comprised of a trapped impurity qubit immersed in a Bose-Einstein-condensed reservoir. We demonstrate how information flux between the qubit and the condensate can be manipulated by engineering the ultracold reservoir within experimentally realistic limits. We show that this system undergoes a transition from Markovian to non-Markovian dynamics, which can be controlled by changing key parameters such as the condensate scattering length. In this way, one can realize a quantum simulator of both Markovian and non-Markovian open quantum systems, the latter ones being characterized by a reverse flow of information from the background gas (reservoir) to the impurity (system).

  11. Quantifying the Hierarchical Order in Self-Aligned Carbon Nanotubes from Atomic to Micrometer Scale.

    PubMed

    Meshot, Eric R; Zwissler, Darwin W; Bui, Ngoc; Kuykendall, Tevye R; Wang, Cheng; Hexemer, Alexander; Wu, Kuang Jen J; Fornasiero, Francesco

    2017-06-27

    Fundamental understanding of structure-property relationships in hierarchically organized nanostructures is crucial for the development of new functionality, yet quantifying structure across multiple length scales is challenging. In this work, we used nondestructive X-ray scattering to quantitatively map the multiscale structure of hierarchically self-organized carbon nanotube (CNT) "forests" across 4 orders of magnitude in length scale, from 2.0 Å to 1.5 μm. Fully resolved structural features include the graphitic honeycomb lattice and interlayer walls (atomic), CNT diameter (nano), as well as the greater CNT ensemble (meso) and large corrugations (micro). Correlating orientational order across hierarchical levels revealed a cascading decrease as we probed finer structural feature sizes with enhanced sensitivity to small-scale disorder. Furthermore, we established qualitative relationships for single-, few-, and multiwall CNT forest characteristics, showing that multiscale orientational order is directly correlated with number density spanning 10(9)-10(12) cm(-2), yet order is inversely proportional to CNT diameter, number of walls, and atomic defects. Lastly, we captured and quantified ultralow-q meridional scattering features and built a phenomenological model of the large-scale CNT forest morphology, which predicted and confirmed that these features arise due to microscale corrugations along the vertical forest direction. Providing detailed structural information at multiple length scales is important for design and synthesis of CNT materials as well as other hierarchically organized nanostructures.

  12. Characterization of conductive probes for atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Trenkler, Thomas; Hantschel, Thomas; Vandervorst, Wilfried; Hellemans, Louis; Kulisch, Wilhelm; Oesterschulze, Egbert; Niedermann, Philippe; Sulzbach, T.

    1999-03-01

    The availability of very sharp, wear-proof, electrically conductive probes is one crucial issue for conductive AFM techniques such as SCM, SSRM and Nanopotentiometry. The purpose of this systematic study is to give an overview of the existing probes and to evaluate their performance for the electrical techniques with emphasis on applications on Si at high contact forces. The suitability of the characterized probes has been demonstrated by applying conductive AFM techniques to test structures and state-of- the-art semiconductor devices. Two classes of probes were examined geometrically and electrically: Si sensors with a conductive coating and integrated pyramidal tips made of metal or diamond. Structural information about the conductive materials was obtained by optical and electron microscopy as well as by AFM roughness measurements. Swift and non-destructive procedures to characterize the geometrical electrical properties of the probes prior to the actual AFm experiment have been developed. A number of analytical tools have been used to explain the observed electrical behavior of the tested probes.

  13. Quantification of atomic-scale elasticity on Ge(001)-c(4 × 2) surfaces via noncontact atomic force microscopy with a tungsten-coated tip.

    PubMed

    Naitoh, Y; Kamijo, T; Li, Y J; Sugawara, Y

    2012-11-21

    We investigated the bonding stiffness of individual atoms on substrate surfaces using noncontact atomic force microscopy with frequency modulation. We measured the frequency shift distribution of the (110) plane above buckling-up and buckling-down dimer atoms of the Ge(001)-c(4 × 2) surface using a tungsten-coated atomic force microscopy cantilever. The tip-surface chemical force distribution was reproduced from the frequency shift data using calculations based on Sader's formula. The total harmonic bonding stiffness between the dimer atoms and the substrate was first discovered by fitting the Morse force to the tip-surface chemical force distribution with consideration of the relaxation in the tip-surface gap. By excluding the contribution exerted by the probe tip, we observed that the harmonic bonding compliance of the buckling-up dimer atom was 4.8 × 10(-3) m/N stiffer than that of the buckling-down dimer atom. This technique for probing the elastic bonding states of individual surface atoms at the atomic scale is unique.

  14. Implementation of Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software

    DTIC Science & Technology

    2015-08-01

    ARL-TN-0687 ● AUG 2015 US Army Research Laboratory Implementation of Shifted Periodic Boundary Conditions in the Large-Scale...0687 ● AUG 2015 US Army Research Laboratory Implementation of Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular...Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software 5a. CONTRACT NUMBER 5b

  15. Large-scale synthesis of uniform hexagonal boron nitride films by plasma-enhanced atomic layer deposition

    PubMed Central

    Park, Hamin; Kim, Tae Keun; Cho, Sung Woo; Jang, Hong Seok; Lee, Sang Ick; Choi, Sung-Yool

    2017-01-01

    Hexagonal boron nitride (h-BN) has been previously manufactured using mechanical exfoliation and chemical vapor deposition methods, which make the large-scale synthesis of uniform h-BN very challenging. In this study, we produced highly uniform and scalable h-BN films by plasma-enhanced atomic layer deposition, which were characterized by various techniques including atomic force microscopy, transmission electron microscopy, Raman spectroscopy, and X-ray diffraction. The film composition studied by X-ray photoelectron spectroscopy and Auger electron spectroscopy corresponded to a B:N stoichiometric ratio close to 1:1, and the band-gap value (5.65 eV) obtained by electron energy loss spectroscopy was consistent with the dielectric properties. The h-BN-containing capacitors were characterized by highly uniform properties, a reasonable dielectric constant (3), and low leakage current density, while graphene on h-BN substrates exhibited enhanced electrical performance such as the high carrier mobility and neutral Dirac voltage, which resulted from the low density of charged impurities on the h-BN surface. PMID:28054603

  16. Large-scale synthesis of uniform hexagonal boron nitride films by plasma-enhanced atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Park, Hamin; Kim, Tae Keun; Cho, Sung Woo; Jang, Hong Seok; Lee, Sang Ick; Choi, Sung-Yool

    2017-01-01

    Hexagonal boron nitride (h-BN) has been previously manufactured using mechanical exfoliation and chemical vapor deposition methods, which make the large-scale synthesis of uniform h-BN very challenging. In this study, we produced highly uniform and scalable h-BN films by plasma-enhanced atomic layer deposition, which were characterized by various techniques including atomic force microscopy, transmission electron microscopy, Raman spectroscopy, and X-ray diffraction. The film composition studied by X-ray photoelectron spectroscopy and Auger electron spectroscopy corresponded to a B:N stoichiometric ratio close to 1:1, and the band-gap value (5.65 eV) obtained by electron energy loss spectroscopy was consistent with the dielectric properties. The h-BN-containing capacitors were characterized by highly uniform properties, a reasonable dielectric constant (3), and low leakage current density, while graphene on h-BN substrates exhibited enhanced electrical performance such as the high carrier mobility and neutral Dirac voltage, which resulted from the low density of charged impurities on the h-BN surface.

  17. 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

  18. Characterization of asphaltene structure using atomic force microscopy.

    PubMed

    Sabbaghi, S; Shariaty-Niassar, M; Ayatollahi, Sh; Jahanmiri, A

    2008-09-01

    In this study, at the first stage, asphaltene was extracted. The roughness of asphaltene coating at different rpm was studied using an image analysis confocal microscopy. The basics of quantum mechanics and statistical thermodynamics are used to predict the potential energy and the intermolecular forces of asphaltene molecules. The functional forms for the potential energy and intermolecular forces are evaluated. Our final goal is to be able to observe and determine the surface structures of asphaltene micelles with scanning probe microscopes. So, the focus of the work on these unusual molecules is to characterize their structure, dynamics and thermodynamics and to establish the relationship between these properties and petroleum fluid behaviour. The existence of various nanostructures of asphaltene in petroleum has been extensively discussed. A set of fitted data is used to check the validity of the calculated results. The good agreement between the proposed models and the data is promising.

  19. Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties

    DOE PAGES

    Lopez-Bezanilla, Alejandro

    2016-01-20

    By means of a multi-scale first-principles approach, a description of the local electronic structure of 2D and narrow phosphorene sheets with various types of modifications is presented. Firtly, 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 non-isoelectronic foreign atoms form quasi-bound 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 modifiedmore » 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 its origin in the presence of defects.« less

  20. 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.

  1. Three-dimensional doping and diffusion in nano scaled devices as studied by atom probe tomography.

    PubMed

    Kambham, Ajay Kumar; Kumar, Arul; Florakis, Antonios; Vandervorst, Wilfried

    2013-07-12

    Nowadays, technological developments towards advanced nano scale devices such as FinFETs and TFETs require a fundamental understanding of three-dimensional doping incorporation, activation and diffusion, as these details directly impact decisive parameters such as gate overlap and doping conformality and thus the device performance. Whereas novel doping methods such as plasma doping are presently exploited to meet these goals, their application needs to be coupled with new metrology approaches such as atom probe tomography, which provides the 3D-dopant distribution with atomic resolution. In order to highlight the relevant processes in terms of dopant conformality, 3D-diffusion, dopant activation and dopant clustering, in this paper we report on 3D-doping and diffusion phenomena in silicon FinFET devices. Through the use of atom probe tomography we determine the dopant distribution in a fully completed device which has been doped using the concept of self-regulatory plasma doping (SRPD). We extract the dopant conformality and spatial extent of this doping process and demonstrate that after annealing the resulting 3D-doping profiles and gate overlap are dependent on the details of the plasma doping process. We also demonstrate that the concentration-dependent 3D-diffusion process leads to concentration gradients which are different for the vertical versus the lateral direction. Through a statistical analysis of the dopant atom distributions we can identify dopant clustering in high concentration regions and correlate this with details of the dopant activation and, eventually, the device performance.

  2. Atomic-scale recognition of surface structure and intercalation mechanism of Ti3C2X.

    PubMed

    Wang, Xuefeng; Shen, Xi; Gao, Yurui; Wang, Zhaoxiang; Yu, Richeng; Chen, Liquan

    2015-02-25

    MXenes represent a large family of functionalized two-dimensional (2D) transition-metal carbides and carbonitrides. However, most of the understanding on their unique structures and applications stops at the theoretical suggestion and lack of experimental support. Herein, the surface structure and intercalation chemistry of Ti3C2X are clarified at the atomic scale by aberration-corrected scanning transmission electron microscope (STEM) and density functional theory (DFT) calculations. The STEM studies show that the functional groups (e.g., OH(-), F(-), O(-)) and the intercalated sodium (Na) ions prefer to stay on the top sites of the centro-Ti atoms and the C atoms of the Ti3C2 monolayer, respectively. Double Na-atomic layers are found within the Ti3C2X interlayer upon extensive Na intercalation via two-phase transition and solid-solution reactions. In addition, aluminum (Al)-ion intercalation leads to horizontal sliding of the Ti3C2X monolayer. On the basis of these observations, the previous monolayer surface model of Ti3C2X is modified. DFT calculations using the new modeling help to understand more about their physical and chemical properties. These findings enrich the understanding of the MXenes and shed light on future material design and applications. Moreover, the Ti3C2X exhibits prominent rate performance and long-term cycling stability as an anode material for Na-ion batteries.

  3. Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties

    SciTech Connect

    Lopez-Bezanilla, Alejandro

    2016-01-20

    By means of a multi-scale first-principles approach, a description of the local electronic structure of 2D and narrow phosphorene sheets with various types of modifications is presented. Firtly, 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 non-isoelectronic foreign atoms form quasi-bound 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 its origin in the presence of defects.

  4. Some lessons learned on the simulation of atomic-scale stochastic processes in carbon systems

    NASA Astrophysics Data System (ADS)

    Meunier, Vincent; Daniels, Colin; Bullard, Zachary; ICMP Team

    2014-03-01

    The behaviors of many materials are rooted in stochastic processes due to spatial and temporal fluctuations in their nano- and micro- structures. This talk will be the opportunity to present preliminary results on attempts to shed light on the role played by disorder on the dynamical appearance of atomic-scale defects and how these build their way up to mesoscopic length scales and over macroscopic time scales. I will present a simple algorithm that allows translating atomic level properties into scales relevant to devices and materials systems. The algorithm enables the random introduction of elementary mutations in low-dimensional systems and leads to the investigation of the emergence of structures with new functionality and to novel nanostructures resulting from the coalescence of elementary building blocks. The mutations are introduced by local modifications to the connectivity table and are accepted based on a Metropolis algorithm. Externally imposed constraints can be introduced as needed, depending on the actual conditions to be simulated. In addition, the fast prototyping of the effect of mutations on electronic properties is made possible by the ability to enact mutations as perturbation potentials using Dyson equation to update Green functions as mutations are accepted. Results applied to the coalescence, annealing, and phase separation in a number of carbon nanostructures will be shown and compared to experiments when available.

  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. Imaging Atomic Scale Dynamics on III-V Nanowire Surfaces During Electrical Operation.

    PubMed

    Webb, J L; Knutsson, J; Hjort, M; McKibbin, S R; Lehmann, S; Thelander, C; Dick, K A; Timm, R; Mikkelsen, A

    2017-10-06

    As semiconductor electronics keep shrinking, functionality depends on individual atomic scale surface and interface features that may change as voltages are applied. In this work we demonstrate a novel device platform that allows scanning tunneling microscopy (STM) imaging with atomic scale resolution across a device simultaneously with full electrical operation. The platform presents a significant step forward as it allows STM to be performed everywhere on the device surface and high temperature processing in reactive gases of the complete device. We demonstrate the new method through proof of principle measurements on both InAs and GaAs nanowire devices with variable biases up to 4 V. On InAs nanowires we observe a surprising removal of atomic defects and smoothing of the surface morphology under applied bias, in contrast to the expected increase in defects and electromigration-related failure. As we use only standard fabrication and scanning instrumentation our concept is widely applicable and opens up the possibility of fundamental investigations of device surface reliability as well as new electronic functionality based on restructuring during operation.

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

    DOE PAGES

    Chi, Miaofang; Wang, Chao; Lei, Yinkai; ...

    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. In conlcusion, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.« less

  8. Large-scale chemical assembly of atomically thin transistors and circuits

    NASA Astrophysics Data System (ADS)

    Zhao, Mervin; Ye, Yu; Han, Yimo; Xia, Yang; Zhu, Hanyu; Wang, Siqi; Wang, Yuan; Muller, David A.; Zhang, Xiang

    2016-11-01

    Next-generation electronics calls for new materials beyond silicon, aiming at increased functionality, performance and scaling in integrated circuits. In this respect, two-dimensional gapless graphene and semiconducting transition-metal dichalcogenides have emerged as promising candidates due to their atomic thickness and chemical stability. However, difficulties with precise spatial control during their assembly currently impede actual integration into devices. Here, we report on the large-scale, spatially controlled synthesis of heterostructures made of single-layer semiconducting molybdenum disulfide contacting conductive graphene. Transmission electron microscopy studies reveal that the single-layer molybdenum disulfide nucleates at the graphene edges. We demonstrate that such chemically assembled atomic transistors exhibit high transconductance (10 µS), on-off ratio (˜106) and mobility (˜17 cm2 V-1 s-1). The precise site selectivity from atomically thin conducting and semiconducting crystals enables us to exploit these heterostructures to assemble two-dimensional logic circuits, such as an NMOS inverter with high voltage gain (up to 70).

  9. Mechanics of nanoscale metallic multilayers: from atomic-scale to micro-scale

    SciTech Connect

    Wang, Jian; Hoagland, Richard G; Misra, Amit

    2008-01-01

    Layered composites of Cu/Nb with incoherent interfaces achieve very high strength levels. Interfaces play a crucial role in materials strength by acting as barriers to slip. Atomistic models of Cu/Nb bilayers are used to explore the origins of this resistance. The models clearly show that dislocations near an interface experience an attraction toward the interface. This attraction is caused by shear of the interface induced by the stress field of the dislocation. More importantly, atomistic simulations also reveal that interfacial dislocations easily move in interfaces by both glide and climb. Integrating these findings into a micro-scale model, we develop a three-dimensional crystal elastic-plastic model to describe the mechanical behavior of nanoscale metallic multi layers.

  10. Generalized scaling laws for ionization of atomic states by ultra-short electromagnetic pulses

    NASA Astrophysics Data System (ADS)

    Rosmej, F. B.; Astapenko, V. A.; Lisitsa, V. S.

    2016-01-01

    It is demonstrated that in the framework of the perturbation theory on laser field strength and the Fermi equivalent photon method expressions for photon transition, probabilities can be obtained that permit the derivation of scaling laws in terms of atomic state quantum numbers and pulse duration. A unified approach is developed that identifies universal scaling parameters for energy and pulse duration that allow analytical investigation of the interrelation of scaling laws for the two important regimes of above and below-threshold ionization. Numerical studies are presented that illuminate the conditions for linear and nonlinear regimes of photoionization, as dependent on the cycle number and carrier frequencies. We also discuss analytical asymptotic forms of the different regimes of photoionization. Finally, we develop a generalized unified approach that permits studies in terms of principal and orbital quantum numbers as well as in pulse duration for any regime of carrier frequencies.

  11. Atomic-scale chemical quantification of oxide interfaces using energy-dispersive X-ray spectroscopy

    SciTech Connect

    Lu, Ping; Van Benthem, Mark; Xiong, Jie; Jia, Quanxi

    2013-04-29

    Atomic-scale quantification of chemical composition across oxide interfaces is important for understanding physical properties of epitaxial oxide nanostructures. Energy-dispersive X-ray spectroscopy (EDS) in an aberration-corrected scanning transmission electron microscope was used to quantify chemical composition across the interface of ferromagnetic La{sub 0.7}Sr{sub 0.3}MnO{sub 3} and antiferromagnetic BiFeO{sub 3} quantum structure. This research demonstrates that chemical composition at atomic columns can be quantified by Gaussian peak-fitting of EDS compositional profiles across the interface. Cation diffusion was observed at both A- and B-sublattice sites; and asymmetric chemical profiles exist across the interface, consistent with the previous studies.

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

    DOE PAGES

    Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas; ...

    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

  13. 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.

  14. 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.

  15. 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.

  16. Hardening due to copper precipitates in alpha-iron studied by atomic-scale modelling.

    SciTech Connect

    Bacon, David J; Osetskiy, Yury N

    2004-01-01

    We present results of a large-scale atomic-level study of dislocation-precipitate interaction. We have considered a 1/2 <111> edge dislocation gliding in {alpha}-iron containing coherent copper precipitates of size from 0.7 to 6 nm over a temperature range from 0 to 450 K. The results demonstrate that some features are qualitatively consistent with earlier theoretical conclusions, e.g. the critical resolved shear stress (CRSS) is proportional to L{sup -1} and ln(D), where L and D are precipitate spacing and diameter. Other features, which are intrinsic to the atomic-level nature of the dislocation-precipitate interaction, include strong dependence of the CRSS on temperature, dislocation climb and precipitate phase transformation.

  17. 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.

  18. Atomic scale control and understanding of cubic silicon carbide surface reconstructions, nanostructures and nanochemistry

    NASA Astrophysics Data System (ADS)

    Soukiassian, Patrick G.; Enriquez, Hanna B.

    2004-05-01

    The atomic scale ordering and properties of cubic silicon carbide (bgr-SiC) surfaces and nanostructures are investigated by atom-resolved room and high-temperature scanning tunnelling microscopy (STM) and spectroscopy (STS), synchrotron radiation-based valence band and core level photoelectron spectroscopy (VB-PES, CL-PES) and grazing incidence x-ray diffraction (GIXRD). In this paper, we review the latest results on the atomic scale understanding of (i) the structure of bgr-SiC(100) surface reconstructions, (ii) temperature-induced metallic surface phase transition, (iii) one dimensional Si(C) self-organized nanostructures having unprecedented characteristics, and on (iv) nanochemistry at SiC surfaces with hydrogen. The organization of these surface reconstructions as well as the 1D nanostructures' self-organization are primarily driven by surface stress. In this paper, we address such important issues as (i) the structure of the Si-rich 3 × 2, the Si-terminated c (4 × 2), the C-terminated c (2 × 2) reconstructions of the bgr-SiC(100) surface, (ii) the temperature-induced reversible {\\mathrm {c}}(4\\times 2) \\Leftrightarrow 2\\times 1 metallic phase transition, (iii) the formation of highly stable (up to 900 °C) Si atomic and vacancy lines, (iv) the temperature-induced sp to sp3 diamond like surface transformation, and (v) the first example of H-induced semiconductor surface metallization on the bgr-SiC (100) 3 × 2 surface. The results are discussed and compared to other experimental and theoretical investigations.

  19. Atomic scale oxidation of a complex system: O2/alpha-SiC(0001)-( 3 x 3).

    PubMed

    Amy, F; Enriquez, H; Soukiassian, P; Storino, P F; Chabal, Y J; Mayne, A J; Dujardin, G; Hwu, Y K; Brylinski, C

    2001-05-07

    The atomic scale oxidation of the alpha-SiC(0001)-(3 x 3) surface is investigated by atom-resolved scanning tunneling microscopy, core level synchrotron radiation based photoemission spectroscopy, and infrared absorption spectroscopy. The results reveal that the initial oxidation takes place through the relaxation of lower layers, away from the surface dangling bond, in sharp contrast to silicon oxidation.

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

    PubMed

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

    2013-11-01

    Let [Formula: see text] be a Krull monoid with finite class group [Formula: see text] such that every class contains a prime divisor and let [Formula: see text] be the Davenport constant of [Formula: see text]. Then a product of two atoms of [Formula: see text] can be written as a product of at most [Formula: see text] atoms. We study this extremal case and consider the set [Formula: see text] defined as the set of all [Formula: see text] with the following property: there are two atoms [Formula: see text] such that [Formula: see text] can be written as a product of [Formula: see text] atoms as well as a product of [Formula: see text] atoms. If [Formula: see text] is cyclic, then [Formula: see text]. If [Formula: see text] has rank two, then we show that (apart from some exceptional cases) [Formula: see text]. 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 [Formula: see text] prime power order group uniquely characterizes the group.

  1. Impact of atomic-scale surface morphology on the size-dependent yield stress of gold nanoparticles

    NASA Astrophysics Data System (ADS)

    Yang, Liang; Bian, Jian-Jun; Wang, Gang-Feng

    2017-06-01

    Size-dependent mechanical properties have been revealed for nanowires, nanopillars and nanoparticles. On the surfaces of these nanosized elements, discrete atomic-scale steps will be naturally generated, however their impact on the mechanical properties and deformation has seldom been a concern. In this paper, large-scale molecular dynamics simulations are conducted to calculate the yield stress of gold nanoparticles under compression. In addition to absolute particle size, atomic-scale surface morphology induces significant fluctuation of the yield stress. An analytical relation is advanced to predict the yield stress of nanoparticles accounting for the influence of both size and surface morphology, which agrees well with atomic simulations. This study illuminates an important mechanism in nanosized elements, atomic-scale surface steps.

  2. 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

  3. Characterization of Micron-Scale Nanotublar Super Dielectric Materials

    DTIC Science & Technology

    2015-09-01

    MICRON-SCALE NANOTUBULAR SUPER DIELECTRIC MATERIALS by Jonathan Wayne Gandy September 2015 Thesis Advisor: Jonathan Phillips Co-Advisor...AND DATES COVERED Master’s Thesis 4. TITLE AND SUBTITLE CHARACTERIZATION OF MICRON-SCALE NANOTUBULAR SUPER DIELECTRIC MATERIALS 5. FUNDING NUMBERS...study focused on dielectric materials based on a novel hypothesis: that porous electrically insulating solids in which the pores are filled with liquids

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Spin-flip induction of Fano resonance upon electron tunneling through atomic-scale spin structures

    SciTech Connect

    Val'kov, V. V. Aksenov, S. V.; Ulanov, E. A.

    2013-05-15

    The inclusion of inelastic spin-dependent electron scatterings by the potential profiles of a single magnetic impurity and a spin dimer is shown to induce resonance features due to the Fano effect in the transport characteristics of such atomic-scale spin structures. The spin-flip processes leading to a configuration interaction of the system's states play a fundamental role for the realization of Fano resonance and antiresonance. It has been established that applying an external magnetic field and a gate electric field allows the conductive properties of spin structures to be changed radically through the Fano resonance mechanism.

  9. Atomic Scale Structure of (001) Hydrogen-Induced Platelets in Germanium

    NASA Astrophysics Data System (ADS)

    David, Marie-Laure; Pizzagalli, Laurent; Pailloux, Fréderic; Barbot, Jean François

    2009-04-01

    An accurate characterization of the structure of hydrogen-induced platelets is a prerequisite for investigating both hydrogen aggregation and formation of larger defects. On the basis of quantitative high resolution transmission electron microscopy experiments combined with extensive first principles calculations, we present a model for the atomic structure of (001) hydrogen-induced platelets in germanium. It involves broken Ge-Ge bonds in the [001] direction that are dihydride passivated, vacancies, and trapped H2 molecules, showing that the species involved in platelet formation depend on the habit plane. This model explains all previous experimental observations.

  10. Fast Atomic-Scale Elemental Mapping of Crystalline Materials by STEM Energy-Dispersive X-Ray Spectroscopy Achieved with Thin Specimens [Fast Atomic-Scale Chemical Imaging of Crystalline Materials by STEM Energy-Dispersive X-ray Spectroscopy Achieved with Thin Specimens].

    DOE PAGES

    Lu, Ping; Yuan, Renliang; Zuo, Jian Min

    2017-02-23

    Elemental mapping at the atomic-scale by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) provides a powerful real-space approach to chemical characterization of crystal structures. However, applications of this powerful technique have been limited by inefficient X-ray emission and collection, which require long acquisition times. Recently, using a lattice-vector translation method, we have shown that rapid atomic-scale elemental mapping using STEM-EDS can be achieved. This method provides atomic-scale elemental maps averaged over crystal areas of ~few 10 nm2with the acquisition time of ~2 s or less. Here we report the details of this method, and, in particular,more » investigate the experimental conditions necessary for achieving it. It shows, that in addition to usual conditions required for atomic-scale imaging, a thin specimen is essential for the technique to be successful. Phenomenological modeling shows that the localization of X-ray signals to atomic columns is a key reason. The effect of specimen thickness on the signal delocalization is studied by multislice image simulations. The results show that the X-ray localization can be achieved by choosing a thin specimen, and the thickness of less than about 22 nm is preferred for SrTiO3in [001] projection for 200 keV electrons.« less

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

    PubMed

    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.

  12. 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

  13. Atomic-scale structure, cation distribution, and bandgap bowing in Cu(In,Ga)S2 and Cu(In,Ga)Se2

    NASA Astrophysics Data System (ADS)

    Eckner, S.; Kämmer, H.; Steinbach, T.; Gnauck, M.; Johannes, A.; Stephan, C.; Schorr, S.; Schnohr, C. S.

    2013-08-01

    Mixed chalcopyrite semiconductors like Cu(In,Ga)S2 and Cu(In,Ga)Se2 are characterized by the coexistence of different local atomic arrangements around the S or Se anion. The resulting anion displacement strongly influences the material bandgap. We studied the atomic-scale structure of Cu(In,Ga)S2 as a function of composition using x-ray absorption spectroscopy and valence force field simulations. Applying a specially developed model for not fully random cation distributions, we find that structural relaxation of the anion with respect to In and Ga contributes significantly more to the bandgap bowing observed for Cu(In,Ga)S2 and Cu(In,Ga)Se2 than relaxation with respect to Cu and group-III atoms.

  14. 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.

  15. Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls

    NASA Astrophysics Data System (ADS)

    Yusupov, M.; Neyts, E. C.; Khalilov, U.; Snoeckx, R.; van Duin, A. C. T.; Bogaerts, A.

    2012-09-01

    In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. C-O, C-N and C-C bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.

  16. Atomic-scale origin of dynamic viscoelastic response and creep in disordered solids.

    PubMed

    Milkus, Rico; Zaccone, Alessio

    2017-02-01

    Viscoelasticity has been described since the time of Maxwell as an interpolation of purely viscous and purely elastic response, but its microscopic atomic-level mechanism in solids has remained elusive. We studied three model disordered solids: a random lattice, the bond-depleted fcc lattice, and the fcc lattice with vacancies. Within the harmonic approximation for central-force lattices, we applied sum rules for viscoelastic response derived on the basis of nonaffine atomic motions. The latter motions are a direct result of local structural disorder, and in particular, of the lack of inversion symmetry in disordered lattices. By defining a suitable quantitative and general atomic-level measure of nonaffinity and inversion symmetry, we show that the viscoelastic responses of all three systems collapse onto a master curve upon normalizing by the overall strength of inversion-symmetry breaking in each system. Close to the isostatic point for central-force lattices, power-law creep G(t)∼t^{-1/2} emerges as a consequence of the interplay between soft vibrational modes and nonaffine dynamics, and various analytical scalings, supported by numerical calculations, are predicted by the theory.

  17. 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

    2016-08-01

    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.

  18. Atomic-scale origin of dynamic viscoelastic response and creep in disordered solids

    NASA Astrophysics Data System (ADS)

    Milkus, Rico; Zaccone, Alessio

    2017-02-01

    Viscoelasticity has been described since the time of Maxwell as an interpolation of purely viscous and purely elastic response, but its microscopic atomic-level mechanism in solids has remained elusive. We studied three model disordered solids: a random lattice, the bond-depleted fcc lattice, and the fcc lattice with vacancies. Within the harmonic approximation for central-force lattices, we applied sum rules for viscoelastic response derived on the basis of nonaffine atomic motions. The latter motions are a direct result of local structural disorder, and in particular, of the lack of inversion symmetry in disordered lattices. By defining a suitable quantitative and general atomic-level measure of nonaffinity and inversion symmetry, we show that the viscoelastic responses of all three systems collapse onto a master curve upon normalizing by the overall strength of inversion-symmetry breaking in each system. Close to the isostatic point for central-force lattices, power-law creep G (t ) ˜t-1 /2 emerges as a consequence of the interplay between soft vibrational modes and nonaffine dynamics, and various analytical scalings, supported by numerical calculations, are predicted by the theory.

  19. Complex-scaling treatment for quantum entanglement in doubly excited helium atom

    NASA Astrophysics Data System (ADS)

    Lin, Chien-Hao; Ho, Yew Kam

    2015-05-01

    Recently, we have investigated entanglement measures in natural atomic systems that involve two highly correlated indistinguishable spin-1/2 fermions (electrons). Linear entropy and von Neumann entropy were calculated for spatial (electron-electron orbital) entanglement measures for ground and singly excited bound states in two-electron atomic systems, such as He, H- and Ps-. In our present work, we carry out an investigation on entanglement in doubly excited resonance states of helium. Since resonance states are lying in the scattering continuum, their energies are no longer bound by the variational theorem; we apply the complex scaling method to solve the complex energy pole with which the resonance energy and resonance width are deduced. Hylleraas-type wave functions are used to consider correlation effects. Once the wave function for a doubly excited state is obtained, we apply the Schmidt decomposition method to calculate the linear entropy and von Neumann entropy for the doubly excited 2s2, 2 s3 s, 2p2, 3s2, and 3p21Se resonance states in the helium atom. Work supported by the Ministry of Science and Technology of Taiwan.

  20. 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.

  1. Influence of vacancy damage on He diffusion in apatite, investigated at atomic to mineralogical scales

    NASA Astrophysics Data System (ADS)

    Gerin, Chloé; Gautheron, Cécile; Oliviero, Erwan; Bachelet, Cyril; Mbongo Djimbi, Duval; Seydoux-Guillaume, Anne-Magali; Tassan-Got, Laurent; Sarda, Philippe; Roques, Jérôme; Garrido, Frédérico

    2017-01-01

    Helium diffusion in U-Th-rich minerals, especially apatite, is considered as strongly impacted by damage, even at low U-Th content. To get direct evidence and better understand the impact of damage on He diffusion, we conducted a study on vacancy damage in apatite, at nanometric to atomic scales, using different methodologies. Firstly, damage was created on apatite crystals by He implantation at different He fluences ranging from 2 × 1015 to 1 × 1017 He/cm2, corresponding to atomic displacement ranging from 12 to more than 100% of the total structure in the first 200 nm below the surface. Transmission Electron Microscopy (TEM) was used to image the damage structure, for the lowest He fluence. TEM images present no visible damage zone at nano-scale, implying that the created damage corresponds well to Frenkel defects (vacancies and interstitials). Secondly, diffusion experiments were performed on those samples by mapping He concentration vs. depth profiles using Elastic Recoil Detection Analysis (ERDA). After measurement of implanted-He profiles and He concentrations, the samples were heated in order to diffuse the implanted profile during 15-45 h at temperatures from 145 to 250 °C. The obtained He vs. depth heated profiles and He concentrations reveal the impact of damage on He diffusivity. The results can only be explained by a model where diffusion depends on damage dose, taking into account He trapping in vacancies and damage interconnectivity at higher damage dose. Thirdly, Density Functional Theory (DFT) calculations were performed to simulate a vacancy in a F-apatite crystal. The structure becomes slightly deformed by the vacancy and the insertion energy of a He atom in the vacancy is lower than for an usual insertion site. Accordingly, the additional energy for a He atom to jump out of the vacancy is ΔEa ≈ 30-40 kJ/mol, in good agreement with published estimates. This calculation thus shows that small modifications of the structure due to the presence

  2. 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.

  3. 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

  4. Continuum mechanics at the atomic scale: Insights into non-adhesive contacts using molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Solhjoo, Soheil; Vakis, Antonis I.

    2016-12-01

    Classical molecular dynamics (MD) simulations were performed to study non-adhesive contact at the atomic scale. Starting from the case of Hertzian contact, it was found that the reduced Young's modulus E* for shallow indentations scales as a function of, both, the indentation depth and the contact radius. Furthermore, the contact of two representative rough surfaces was investigated: one multi-asperity, Greenwood-Williamson-type (GW-type) rough surface — where asperities were approximated as spherical caps — and a comparable randomly rough one. The results of the MD simulations were in agreement for both representations and showed that the relative projected contact areas Ar p c were linear functions of nominal applied pressures, even after the initiation of plastic deformation. When comparing the MD simulation results with the corresponding continuum GW and Persson models, both continuum models were found to overestimate the values of Ar p c relative to the MD simulation results.

  5. Characterization of convective heating in full scale wildland fires

    Treesearch

    Bret Butler

    2010-01-01

    Data collected in the International Crown Fire modeling Experiment during 1999 are evaluated to characterize the magnitude and duration of convective energy heating in full scale crown fires. To accomplish this objective data on total and radiant incident heat flux, air temperature, and horizontal and vertical gas velocities were evaluated. Total and radiant energy...

  6. 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.

  7. 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

  8. 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

  9. Vectorized magnetometer for space applications using electrical readout of atomic scale defects in silicon carbide.

    PubMed

    Cochrane, Corey J; Blacksberg, Jordana; Anders, Mark A; Lenahan, Patrick M

    2016-11-28

    Magnetometers are essential for scientific investigation of planetary bodies and are therefore ubiquitous on missions in space. Fluxgate and optically pumped atomic gas based magnetometers are typically flown because of their proven performance, reliability, and ability to adhere to the strict requirements associated with space missions. However, their complexity, size, and cost prevent their applicability in smaller missions involving cubesats. Conventional solid-state based magnetometers pose a viable solution, though many are prone to radiation damage and plagued with temperature instabilities. In this work, we report on the development of a new self-calibrating, solid-state based magnetometer which measures magnetic field induced changes in current within a SiC pn junction caused by the interaction of external magnetic fields with the atomic scale defects intrinsic to the semiconductor. Unlike heritage designs, the magnetometer does not require inductive sensing elements, high frequency radio, and/or optical circuitry and can be made significantly more compact and lightweight, thus enabling missions leveraging swarms of cubesats capable of science returns not possible with a single large-scale satellite. Additionally, the robustness of the SiC semiconductor allows for operation in extreme conditions such as the hot Venusian surface and the high radiation environment of the Jovian system.

  10. Vectorized magnetometer for space applications using electrical readout of atomic scale defects in silicon carbide

    PubMed Central

    Cochrane, Corey J.; Blacksberg, Jordana; Anders, Mark A.; Lenahan, Patrick M.

    2016-01-01

    Magnetometers are essential for scientific investigation of planetary bodies and are therefore ubiquitous on missions in space. Fluxgate and optically pumped atomic gas based magnetometers are typically flown because of their proven performance, reliability, and ability to adhere to the strict requirements associated with space missions. However, their complexity, size, and cost prevent their applicability in smaller missions involving cubesats. Conventional solid-state based magnetometers pose a viable solution, though many are prone to radiation damage and plagued with temperature instabilities. In this work, we report on the development of a new self-calibrating, solid-state based magnetometer which measures magnetic field induced changes in current within a SiC pn junction caused by the interaction of external magnetic fields with the atomic scale defects intrinsic to the semiconductor. Unlike heritage designs, the magnetometer does not require inductive sensing elements, high frequency radio, and/or optical circuitry and can be made significantly more compact and lightweight, thus enabling missions leveraging swarms of cubesats capable of science returns not possible with a single large-scale satellite. Additionally, the robustness of the SiC semiconductor allows for operation in extreme conditions such as the hot Venusian surface and the high radiation environment of the Jovian system. PMID:27892524

  11. Vectorized magnetometer for space applications using electrical readout of atomic scale defects in silicon carbide

    NASA Astrophysics Data System (ADS)

    Cochrane, Corey J.; Blacksberg, Jordana; Anders, Mark A.; Lenahan, Patrick M.

    2016-11-01

    Magnetometers are essential for scientific investigation of planetary bodies and are therefore ubiquitous on missions in space. Fluxgate and optically pumped atomic gas based magnetometers are typically flown because of their proven performance, reliability, and ability to adhere to the strict requirements associated with space missions. However, their complexity, size, and cost prevent their applicability in smaller missions involving cubesats. Conventional solid-state based magnetometers pose a viable solution, though many are prone to radiation damage and plagued with temperature instabilities. In this work, we report on the development of a new self-calibrating, solid-state based magnetometer which measures magnetic field induced changes in current within a SiC pn junction caused by the interaction of external magnetic fields with the atomic scale defects intrinsic to the semiconductor. Unlike heritage designs, the magnetometer does not require inductive sensing elements, high frequency radio, and/or optical circuitry and can be made significantly more compact and lightweight, thus enabling missions leveraging swarms of cubesats capable of science returns not possible with a single large-scale satellite. Additionally, the robustness of the SiC semiconductor allows for operation in extreme conditions such as the hot Venusian surface and the high radiation environment of the Jovian system.

  12. Optimizing surface defects for atomic-scale electronics: Si dangling bonds

    NASA Astrophysics Data System (ADS)

    Scherpelz, Peter; Galli, Giulia

    2017-07-01

    Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer dangling bond (DB) defects on hydrogenated Si(100) surfaces, which give rise to isolated impurity states that can be used in atomic-scale devices. In particular, we show that sample thickness and biaxial strain can serve as control parameters to design the electronic properties of DB defects. While in thick Si samples the neutral DB state is resonant with bulk valence bands, ultrathin samples (1-2 nm) lead to an isolated impurity state in the gap; similar behavior is seen for DB pairs and DB wires. Strain further isolates the DB from the valence band, with the response to strain heavily dependent on sample thickness. These findings suggest new methods for tuning the properties of defects on surfaces for electronic and quantum information applications. Finally, we present a consistent and unifying interpretation of many results presented in the literature for DB defects on hydrogenated silicon surfaces, rationalizing apparent discrepancies between different experiments and simulations.

  13. 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.

  14. 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.

  15. An integrated and multi-purpose microscope for the characterization of atomically thin optoelectronic devices

    NASA Astrophysics Data System (ADS)

    De Sanctis, Adolfo; Jones, Gareth F.; Townsend, Nicola J.; Craciun, Monica F.; Russo, Saverio

    2017-05-01

    Optoelectronic devices based on graphene and other two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDs), are the focus of wide research interest. They can be the key to improving bandwidths in telecommunications, capacity in data storage, and new features in consumer electronics, safety devices, and medical equipment. The characterization of these emerging atomically thin materials and devices strongly relies on a set of measurements involving both optical and electronic instrumentation ranging from scanning photocurrent mapping to Raman and photoluminescence (PL) spectroscopy. Furthermore, proof-of-concept devices are usually fabricated from micro-meter size flakes, requiring microscopy techniques to characterize them. Current state-of-the-art commercial instruments offer the ability to characterize individual properties of these materials with no option for the in situ characterization of a wide enough range of complementary optical and electrical properties. Presently, the requirement to switch atomically thin materials from one system to another often radically affects the properties of these uniquely sensitive materials through atmospheric contamination. Here, we present an integrated, multi-purpose instrument dedicated to the optical and electrical characterization of devices based on 2D materials which is able to perform low frequency electrical measurements, scanning photocurrent mapping, and Raman, absorption, and PL spectroscopy in one single setup with full control over the polarization and wavelength of light. We characterize this apparatus by performing multiple measurements on graphene, transition metal dichalcogenides (TMDs), and Si. The performance and resolution of each individual measurement technique is found to be equivalent to that of commercially available instruments. Contrary to nowadays' commercial systems, a significant advantage of the developed instrument is that for the first time the integration of a wide

  16. An integrated and multi-purpose microscope for the characterization of atomically thin optoelectronic devices.

    PubMed

    De Sanctis, Adolfo; Jones, Gareth F; Townsend, Nicola J; Craciun, Monica F; Russo, Saverio

    2017-05-01

    Optoelectronic devices based on graphene and other two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDs), are the focus of wide research interest. They can be the key to improving bandwidths in telecommunications, capacity in data storage, and new features in consumer electronics, safety devices, and medical equipment. The characterization of these emerging atomically thin materials and devices strongly relies on a set of measurements involving both optical and electronic instrumentation ranging from scanning photocurrent mapping to Raman and photoluminescence (PL) spectroscopy. Furthermore, proof-of-concept devices are usually fabricated from micro-meter size flakes, requiring microscopy techniques to characterize them. Current state-of-the-art commercial instruments offer the ability to characterize individual properties of these materials with no option for the in situ characterization of a wide enough range of complementary optical and electrical properties. Presently, the requirement to switch atomically thin materials from one system to another often radically affects the properties of these uniquely sensitive materials through atmospheric contamination. Here, we present an integrated, multi-purpose instrument dedicated to the optical and electrical characterization of devices based on 2D materials which is able to perform low frequency electrical measurements, scanning photocurrent mapping, and Raman, absorption, and PL spectroscopy in one single setup with full control over the polarization and wavelength of light. We characterize this apparatus by performing multiple measurements on graphene, transition metal dichalcogenides (TMDs), and Si. The performance and resolution of each individual measurement technique is found to be equivalent to that of commercially available instruments. Contrary to nowadays' commercial systems, a significant advantage of the developed instrument is that for the first time the integration of a wide

  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. Direct atomic-scale imaging of hydrogen and oxygen interstitials in pure niobium using atom-probe tomography and aberration-corrected scanning transmission electron microscopy.

    PubMed

    Kim, Yoon-Jun; Tao, Runzhe; Klie, Robert F; Seidman, David N

    2013-01-22

    Imaging the three-dimensional atomic-scale structure of complex interfaces has been the goal of many recent studies, due to its importance to technologically relevant areas. Combining atom-probe tomography and aberration-corrected scanning transmission electron microscopy (STEM), we present an atomic-scale study of ultrathin (~5 nm) native oxide layers on niobium (Nb) and the formation of ordered niobium hydride phases near the oxide/Nb interface. Nb, an elemental type-II superconductor with the highest critical temperature (T(c) = 9.2 K), is the preferred material for superconducting radio frequency (SRF) cavities in next-generation particle accelerators. Nb exhibits high solubilities for oxygen and hydrogen, especially within the RF-field penetration depth, which is believed to result in SRF quality factor losses. STEM imaging and electron energy-loss spectroscopy followed by ultraviolet laser-assisted local-electrode atom-probe tomography on the same needle-like sample reveals the NbO(2), Nb(2)O(5), NbO, Nb stacking sequence; annular bright-field imaging is used to visualize directly hydrogen atoms in bulk β-NbH.

  19. Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

    DOE PAGES

    Walen, Holly; Liu, Da-Jiang; Oh, Junepyo; ...

    2017-08-22

    By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu2S3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

  20. 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.

  1. 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.

  2. Atomic Layer Epitaxy of Group IV Materials: Surface Processes, Thin Films, Devices and their Characterization

    DTIC Science & Technology

    1993-12-01

    U AD-A274 325 Semiannual Technical Report U Atomic Layer Epitaxy of Group IV Materials: Surface Processes, Thin Films, Devices and Their... Group IV Materials: Surface Processes, Thin 414v001---01 Films, Devices and Their Characterization 1114SS S. AUTHOS) N00179 Robert F. Davis, Salah... Conformal deposition of SiC has been demonstrated within trenches etched into Si(100) wafers. P-type films have also been achieved using Al as a

  3. Interfaces in Heterogeneous Catalysts: Advancing Mechanistic Understanding through Atomic-Scale Measurements.

    PubMed

    Gao, Wenpei; Hood, Zachary D; Chi, Miaofang

    2017-04-18

    interfaces and providing deeper insight for fine-tuning and optimizing catalyst properties. Scanning transmission electron microscopy (STEM) has long been a primary characterization technique used for studying nanomaterials because of its exceptional imaging resolution and simultaneous chemical analysis. Over the past decade, advances in STEM, that is, the commercialization of both aberration correctors and monochromators, have significantly improved the spatial and energy resolution. Imaging atomic structures with subangstrom resolution and identifying chemical species with single-atom sensitivity are now routine for STEM. These advancements have greatly benefitted catalytic research. For example, the roles of lattice strain and surface elemental distribution and their effect on catalytic stability and reactivity have been well documented in bimetallic catalysts. In addition, three-dimensional atomic structures revealed by STEM tomography have been integrated in theoretical modeling for predictive catalyst NP design. Recent developments in stable electronic and mechanical devices have opened opportunities to monitor the evolution of catalysts in operando under synthesis and reaction conditions; high-speed direct electron detectors have achieved sub-millisecond time resolutions and allow for rapid structural and chemical changes to be captured. Investigations of catalysts using these latest microscopy techniques have provided new insights into atomic-level catalytic mechanisms. Further integration of new microscopy methods is expected to provide multidimensional descriptions of interfaces under relevant synthesis and reaction conditions. In this Account, we discuss recent insights on understanding catalyst activity, selectivity, and stability using advanced STEM techniques, with an emphasis on how critical interfaces dictate the performance of precious metal-based heterogeneous catalysts. The role of extended interfacial structures, including those between core and shell

  4. Atomic solid state energy scale: Universality and periodic trends in oxidation state

    SciTech Connect

    Pelatt, Brian D.; Kokenyesi, Robert S.; Ravichandran, Ram; Pereira, Clifford B.; Wager, John F.; Keszler, Douglas A.

    2015-11-15

    The atomic solid state energy (SSE) scale originates from a plot of the electron affinity (EA) and ionization potential (IP) versus band gap (E{sub G}). 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 E{sub G} 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. - Highlights: • Atomic solid-state energies are estimated for 64 elements from experimental data. • The relationship between atomic SSEs and oxidation state is assessed. • Cations are positioned above and absolute energy of −4.5 eV and anions below.

  5. Atom probe field-ion microscopy characterization of nickel and titanium aluminides

    SciTech Connect

    Larson, D.J.; Miller, M.K.

    2000-02-01

    A review of the contributions of atom probe field-ion microscopy to the characterization of nickel and titanium aluminides is presented. The nickel aluminide systems studied include boron-doped Ni{sub 3}Al and boron-, carbon-, beryllium-, zirconium-, molybdenum-, and hafnium-doped NiAl. These systems have been characterized in terms of solute segregation to boundaries, dislocations, and other defects, matrix solubilities, precipitation, and site-occupation probabilities. The partitioning behavior of impurities and alloying additions, matrix solubilities, precipitate compositions, and interfacial segregation in several of {alpha}{sub 2} + {gamma} titanium aluminides and related alloys are also reviewed.

  6. 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.

  7. An integrated, cross-disciplinary study of soil hydrophobicity at atomic, molecular, core and landscape scales

    NASA Astrophysics Data System (ADS)

    Matthews, G. Peter; Doerr, Stefan; Van Keulen, Geertje; Dudley, Ed; Francis, Lewis; Whalley, Richard; Gazze, Andrea; Hallin, Ingrid; Quinn, Gerry; Sinclair, Kat; Ashton, Rhys

    2017-04-01

    Soil hydrophobicity can lead to reduced soil fertility and heightened flood risk caused by increased run-off. Soil hydrophobicity is a well-known phenomenon when induced by natural events such as wildfires and anthropogenic causes including adding organic wastes or hydrocarbon contaminants. This presentation concerns a much more subtle effect - the naturally occurring changes between hydrophilic and hydrophobic states caused by periods of wetness and drought. Although subtle, they nevertheless affect vast areas of soil, and so their effects can be very significant, and are predicted to increase under climate change conditions. To understand the effect, a major interdisciplinary study has been commissioned by the UK's Natural Environment Research Council (NERC) to investigate soil hydrophobicity over length scales ranging from atomic through molecular, core and landscape scale. We present the key findings from the many publications currently in preparation. 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, and that these effects can be meaningfully upscaled from molecular to landscape scale. Three soils were chosen based on the severity of hydrophobicity that can be achieved in the field: severe to extreme (natural rough pasture, Wales), intermediate to severe (pasture, Wales), and subcritical (managed research grassland, Rothamsted Research, England). The latter is already highly characterised so was also used as a control. Hydrophobic/ hydrophilic transitions were determined 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 novel separation methods which reduces interference by humic acids, and allows identification

  8. Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces

    NASA Astrophysics Data System (ADS)

    Rogers, T. Ryan; Wang, Feng

    2017-10-01

    An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a uniform electric field, it is the most relevant charge for force field developments. The MT charge shows good stability with respect to different choices of the basis set. In addition, the MT charge can be easily calculated even at post-Hartree-Fock levels of theory. With the MT charge, it is shown that for a planar water dimer, the charge transfer from the proton acceptor to the proton donor is about -0.052 e. While both planar hydrated cations and anions show signs of charge transfer, anions show a much more significant charge transfer to the hydration water than the corresponding cations. It might be important to explicitly model the ion charge transfer to water in a force field at least for the anions.

  9. Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces

    PubMed Central

    Wang, Feng

    2017-01-01

    An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a uniform electric field, it is the most relevant charge for force field developments. The MT charge shows good stability with respect to different choices of the basis set. In addition, the MT charge can be easily calculated even at post-Hartree-Fock levels of theory. With the MT charge, it is shown that for a planar water dimer, the charge transfer from the proton acceptor to the proton donor is about −0.052 e. While both planar hydrated cations and anions show signs of charge transfer, anions show a much more significant charge transfer to the hydration water than the corresponding cations. It might be important to explicitly model the ion charge transfer to water in a force field at least for the anions.

  10. 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.

  11. 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.

  12. Electronic Structure Changes Due to Crystal Phase Switching at the Atomic Scale Limit.

    PubMed

    Knutsson, Johan Valentin; Lehmann, Sebastian; Hjort, Martin; Lundgren, Edvin; Dick, Kimberly A; Timm, Rainer; Mikkelsen, Anders

    2017-10-09

    The perfect switching between crystal phases with different electronic structure in III-V nanowires allows for the design of superstructures with quantum wells only a single atomic layer wide. However, it has only been indirectly inferred how the electronic structure will vary down to the smallest possible crystal segments. We use low-temperature scanning tunneling microscopy and spectroscopy to directly probe the electronic structure of Zinc blende (Zb) segments in Wurtzite (Wz) InAs nanowires with atomic-scale precision. We find that the major features in the band structure change abruptly down to a single atomic layer level. Distinct Zb electronic structure signatures are observed on both the conduction and valence band sides for the smallest possible Zb segment: a single InAs bilayer. We find evidence of confined states in the region of both single and double bilayer Zb segments indicative of the formation of crystal segment quantum wells due to the smaller band gap of Zb as compared to Wz. In contrast to the internal electronic structure of the nanowire, surface states located in the band gap were found to be only weakly influenced by the presence of the smallest Zb segments. Our findings directly demonstrate the feasibility of crystal phase switching for the ultimate limit of atomistic band structure engineering of quantum confined structures. Further, it indicates that band gap values obtained for the bulk are reasonable to use even for the smallest crystal segments. However, we also find that the suppression of surface and interface states could be necessary in the use of this effect for engineering of future electronic devices.

  13. The composition and electronic structure of buried interfaces and point defects imaged at the atomic scale

    NASA Astrophysics Data System (ADS)

    Muller, David A.

    2004-03-01

    There is an intimate relationship between the electronic and physical properties of a material. Nowhere is this more pronounced than at interfaces, where the success or failure of a device, be it a turbine blade or a transistor, depends on the bonding changes across a few monolayers. Atomic-resolution electron microscopy and spectroscopy is now capable of unraveling these bonding details at buried interfaces and clusters, providing both physical and electronic structure information. In some cases the sensitivity and resolution extends to imaging single dopant atoms or vacancies, allowing us to study the early stages of precipitate nucleation and growth, and identify the clusters responsible for electrical deactivation in integrated circuits^1. In fact, the smallest feature in a modern transistor, the gate dielectric, is already little more than an interfacial layer just over 1 nm thick, and the fundamental physical limits to device scaling are set by the measured electronic structure^2. However, electronic structure changes alter more than just electrical properties: electron energy loss spectroscopy (EELS) measurements of grain boundaries in Ni_3Al using an atomic-sized beam show that the measured loss of s-d hybridization can be quantitively related to the boundary cohesion, and the resulting transition from intergranular to transgranular fracture with boron doping^3. 1 P. M. Voyles, D. A. Muller, J. L. Grazul, P. H. Citrin, and H.-J. Gossmann, Nature, 416 826 (2002). 2 D. A. Muller et al, Nature, 399 758 (1999. 3 D. A. Muller et al, Phys. Rev. Lett 75 4744 (1995)

  14. 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.

  15. Characterizing Complex Time Series from the Scaling of Prediction Error.

    NASA Astrophysics Data System (ADS)

    Hinrichs, Brant Eric

    This thesis concerns characterizing complex time series from the scaling of prediction error. We use the global modeling technique of radial basis function approximation to build models from a state-space reconstruction of a time series that otherwise appears complicated or random (i.e. aperiodic, irregular). Prediction error as a function of prediction horizon is obtained from the model using the direct method. The relationship between the underlying dynamics of the time series and the logarithmic scaling of prediction error as a function of prediction horizon is investigated. We use this relationship to characterize the dynamics of both a model chaotic system and physical data from the optic tectum of an attentive pigeon exhibiting the important phenomena of nonstationary neuronal oscillations in response to visual stimuli.

  16. 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.

  17. 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

  18. 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

  19. Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

    PubMed Central

    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

  20. 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.

  1. Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

    SciTech Connect

    Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J.; Schlom, Darrell G.; Alem, Nasim; Gopalan, Venkatraman

    2016-08-31

    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), A n+1 B n O 3n+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 Sr n+1 Ti n O 3n+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.

  2. Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

    DOE PAGES

    Stone, Greg; Ophus, Colin; Birol, Turan; ...

    2016-08-31

    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), A n+1 B n O 3n+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 Sr n+1 Ti n O 3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases.more » 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.« less

  3. 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.

  4. Dissecting the mechanism of martensitic transformation via atomic-scale observations.

    PubMed

    Yang, Xu-Sheng; Sun, Sheng; Wu, Xiao-Lei; Ma, Evan; Zhang, Tong-Yi

    2014-08-21

    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.

  5. Atomic-scale imaging and spectroscopy for in situ liquid scanning transmission electron microscopy.

    PubMed

    Jungjohann, Katherine L; Evans, James E; Aguiar, Jeffery A; Arslan, Ilke; Browning, Nigel D

    2012-06-01

    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. 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 that 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.

  6. Atomic layer lithography of wafer-scale nanogap arrays for extreme confinement of electromagnetic waves

    NASA Astrophysics Data System (ADS)

    Chen, Xiaoshu; Park, Hyeong-Ryeol; Pelton, Matthew; Piao, Xianji; Lindquist, Nathan C.; Im, Hyungsoon; Kim, Yun Jung; Ahn, Jae Sung; Ahn, Kwang Jun; Park, Namkyoo; Kim, Dai-Sik; Oh, Sang-Hyun

    2013-09-01

    Squeezing light through nanometre-wide gaps in metals can lead to extreme field enhancements, nonlocal electromagnetic effects and light-induced electron tunnelling. This intriguing regime, however, has not been readily accessible to experimentalists because of the lack of reliable technology to fabricate uniform nanogaps with atomic-scale resolution and high throughput. Here we introduce a new patterning technology based on atomic layer deposition and simple adhesive-tape-based planarization. Using this method, we create vertically oriented gaps in opaque metal films along the entire contour of a millimetre-sized pattern, with gap widths as narrow as 9.9 Å, and pack 150,000 such devices on a 4-inch wafer. Electromagnetic waves pass exclusively through the nanogaps, enabling background-free transmission measurements. We observe resonant transmission of near-infrared waves through 1.1-nm-wide gaps (λ/1,295) and measure an effective refractive index of 17.8. We also observe resonant transmission of millimetre waves through 1.1-nm-wide gaps (λ/4,000,000) and infer an unprecedented field enhancement factor of 25,000.

  7. 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

    2016-08-31

    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.

  8. Atomic-scale imaging of nanoengineered oxygen vacancy profiles in SrTiO3.

    PubMed

    Muller, David A; Nakagawa, Naoyuki; Ohtomo, Akira; Grazul, John L; Hwang, Harold Y

    2004-08-05

    At the heart of modern oxide chemistry lies the recognition that beneficial (as well as deleterious) materials properties can be obtained by deliberate deviations of oxygen atom occupancy from the ideal stoichiometry. Conversely, the capability to control and confine oxygen vacancies will be important to realize the full potential of perovskite ferroelectric materials, varistors and field-effect devices. In transition metal oxides, oxygen vacancies are generally electron donors, and in strontium titanate (SrTiO3) thin films, oxygen vacancies (unlike impurity dopants) are particularly important because they tend to retain high carrier mobilities, even at high carrier densities. Here we report the successful fabrication, using a pulsed laser deposition technique, of SrTiO3 superlattice films with oxygen doping profiles that exhibit subnanometre abruptness. We profile the vacancy concentrations on an atomic scale using annular-dark-field electron microscopy and core-level spectroscopy, and demonstrate absolute detection sensitivities of one to four oxygen vacancies. Our findings open a pathway to the microscopic study of individual vacancies and their clustering, not only in oxides, but in crystalline materials more generally.

  9. Atomic scale microstructure and properties of Se-deficient two-dimensional MoSe2.

    PubMed

    Lehtinen, Ossi; Komsa, Hannu-Pekka; Pulkin, Artem; Whitwick, Michael Brian; Chen, Ming-Wei; Lehnert, Tibor; Mohn, Michael J; Yazyev, Oleg V; Kis, Andras; Kaiser, Ute; Krasheninnikov, Arkady V

    2015-03-24

    We study the atomic scale microstructure of nonstoichiometric two-dimensional (2D) transition metal dichalcogenide MoSe2-x by employing aberration-corrected high-resolution transmission electron microscopy. We show that a Se-deficit in single layers of MoSe2 grown by molecular beam epitaxy gives rise to a dense network of mirror-twin-boundaries (MTBs) decorating the 2D-grains. With the use of density functional theory calculations, we further demonstrate that MTBs are thermodynamically stable structures in Se-deficient sheets. These line defects host spatially localized states with energies close to the valence band minimum, thus giving rise to enhanced conductance along straight MTBs. However, electronic transport calculations show that the transmission of hole charge carriers across MTBs is strongly suppressed due to band bending effects. We further observe formation of MTBs during in situ removal of Se atoms by the electron beam of the microscope, thus confirming that MTBs appear due to Se-deficit, and not coalescence of individual grains during growth. At a very high local Se-deficit, the 2D sheet becomes unstable and transforms to a nanowire. Our results on Se-deficient MoSe2 suggest routes toward engineering the properties of 2D transition metal dichalcogenides by deviations from the stoichiometric composition.

  10. Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide

    NASA Astrophysics Data System (ADS)

    Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J.; Schlom, Darrell G.; Alem, Nasim; Gopalan, Venkatraman

    2016-08-01

    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.

  11. Atomic-Scale Mechanisms of Void Hardening in BCC and FCC Metals

    SciTech Connect

    Osetskiy, Yury N; Bacon, David J

    2010-01-01

    Strengthening due to voids can be a significant effect of radiation damage in metals, but treatment of this by elasticity theory of dislocations is difficult when the mechanisms controlling the obstacle strength are atomic in nature. Results are reported of atomic-scale modelling to compare edge dislocation-void interaction in fcc copper and bcc iron. Voids of up to 6 nm diameter in iron and 8 nm diameter in copper were studied over the temperature range 0 to 600 K at different applied strain rates. Voids in iron are strong obstacles, for the dislocation has to adopt a dipole-like configuration at the void before breaking away. The dipole unzips at the critical stress when the dislocation is able to climb by absorbing vacancies and leave the void surface. Dislocation dissociation into Shockley partials in copper prevents dislocation climb and affects the strength of small and large voids differently. Small voids are much weaker obstacles than those in iron because the partials break from a void individually. Large voids are at least as strong as those in iron, but the controlling mechanism depends on temperature.

  12. Advanced in situ multi-scale characterization of hardness of carbon-fiber-reinforced plastic

    NASA Astrophysics Data System (ADS)

    Wang, Hongxin; Masuda, Hideki; Kitazawa, Hideaki; Onishi, Keiko; Kawai, Masamichi; Fujita, Daisuke

    2016-10-01

    In situ multi-scale characterization of hardness of carbon-fiber-reinforced plastic (CFRP) is demonstrated by a traditional hardness tester, instrumented indentation tester and atomic-force-microscope (AFM)-based nanoindentation. In particular, due to the large residual indentation and nonuniform distribution of the microscale carbon fibers, the Vickers hardness could not be calculated by the traditional hardness tester. In addition, the clear residual microindentation could not be formed on the CFRP by instrumented indentation tester because of the large tip half angle of the Berkovich indenter. Therefore, an efficient technique for characterizing the true nanoscale hardness of CFRP was proposed and evaluated. The local hardness of the carbon fibers or plastic matrix on the nanoscale did not vary with nanoindentation location. The Vickers hardnesses of the carbon fiber and plastic matrix determined by AFM-based nanoindentation were 340 ± 30 and 40 ± 2 kgf/mm2, respectively.

  13. Atomic-scale roughness of Li metal surface evident in soft X-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Prendergast, David; Wan, Liwen; Liang, Yufeng; Chuang, Yi-De; Qiao, Ruimin; Yan, Shishen; Yang, Wanli

    2015-03-01

    Realizing Li metal electrodes depends on fundamental understanding and efficient control of surface properties, which requires reliable characterization of the Li metal surface. Controlled experiments of Li K-edge soft X-ray absorption spectroscopy (XAS) reveal evidence of steady oxidation of the Li metal surface even under ultrahigh vacuum (UHV) conditions. The XAS of the short-lived Li metal surface, prepared by in-situ scratching, exhibits a prominent peak at 55.6 eV, more intense and at a slightly higher energy than the first peak expected for bulk Li metal at 55 eV. First-principles XAS calculations explain the origin of both the increased intensity and energy shift. This required the use of surface structural models with under-coordinated Li atoms and an estimated 4 Åinelastic mean-free-path for Auger electrons, implying extreme surface sensitivity of the measurements to the first 2-3 atomic layers. This work provides a benchmark on both experiment and theory for further studies of Li and other reactive metal surfaces, which are currently under scrutiny for next-generation energy storage devices. DP, LW, and YL acknowledge support from the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the US Dept. of Energy, Office of Science, Basic Energy Sciences.

  14. 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.

  15. Point defect dynamics in MOSFETs -- From atomic-scale physics to engineering models

    NASA Astrophysics Data System (ADS)

    Pantelides, Sokrates T.

    2003-03-01

    Dopant impurities are the key ingredient that makes semiconductors so useful in microelectronics. Other point defects, e.g., vacancies and self-interstitial, play major roles in mediating diffusion, which can be both good and bad. Hydrogen is another element that is very useful in passivating point defects at the Si-SiO2 interface of metal-oxide-semiconductor field-effect transistors (MOSFETs), but it also lurks dormant in all kinds of places. Oxygen vacancies also abound dormant and benign in the SiO2 gate layer, but both hydrogen and oxygen vacancies reveal sinister personas when radiation strikes (as in space electronics). This talk will give a brief account of how, over the last few decades, atomic-scale quantum mechanical calculations have impacted the process of constructing engineering models that are used in technology development and then focus on recent results on point defect dynamics in MOSFETs, some of which have been fed into engineering models.

  16. In situ atomic-scale observation of continuous and reversible lattice deformation beyond the elastic limit

    PubMed Central

    Wang, Lihua; Liu, Pan; Guan, Pengfei; Yang, Mingjie; Sun, Jialin; Cheng, Yongqiang; Hirata, Akihiko; Zhang, Ze; Ma, Evan; Chen, Mingwei; Han, Xiaodong

    2013-01-01

    The elastic strain sustainable in crystal lattices is usually limited by the onset of inelastic yielding mediated by discrete dislocation activity, displacive deformation twinning and stress-induced phase transformations, or fracture associated with flaws. Here we report a continuous and gradual lattice deformation in bending nickel nanowires to a reversible shear strain as high as 34.6%, which is approximately four times that of the theoretical elastic strain limit for unconstrained loading. The functioning deformation mechanism was revealed on the atomic scale by an in situ nanowire bending experiments inside a transmission electron microscope. The complete continuous lattice straining process of crystals has been witnessed in its entirety for the straining path, which starts from the face-centred cubic lattice, transitions through the orthogonal path to reach a body-centred tetragonal structure and finally to a re-oriented face-centred cubic structure. PMID:24022231

  17. 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.

  18. 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

  19. 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.

  20. Atomic scale deposition of Pt around Au nanoparticles to achieve much enhanced electrocatalysis of Pt

    DOE PAGES

    Xi, Zheng; Lv, Haifeng; Erdosy, Daniel P.; ...

    2017-05-07

    Here, we report an electrochemical method to deposit atomic scale Pt on a 5 nm Au nanoparticle (NP) surface in N2-saturated 0.5 M H2SO4. Furthermore, Pt is provided by the Pt wire counter electrode via one-step Pt wire oxidation, dissolution, and deposition realized by controlled electrochemical scanning. Scanning from 0.6–1.0 V (vs. RHE) for 10 000 cycles gives Au98.2Pt1.8, which serves as an excellent catalyst for the formic acid oxidation reaction, showing 41 times higher specific activity (20.19 mA cm-2) and 25 times higher mass activity (10.80 A mgPt-1) with much better CO-tolerance and stability than commercial Pt. This workmore » demonstrates a unique strategy to minimize the use of Pt as a catalyst for electrochemical reactions.« less

  1. Combining Evolutionary Algorithms with Clustering toward Rational Global Structure Optimization at the Atomic Scale.

    PubMed

    Jørgensen, Mathias S; Groves, Michael N; Hammer, Bjørk

    2017-03-14

    Predicting structures at the atomic scale is of great importance for understanding the properties of materials. Such predictions are infeasible without efficient global optimization techniques. Many current techniques produce a large amount of idle intermediate data before converging to the global minimum. If this information could be analyzed during optimization, many new possibilities emerge for more rational search algorithms. We combine an evolutionary algorithm (EA) and clustering, a machine-learning technique, to produce a rational algorithm for global structure optimization. Clustering the configuration space of intermediate structures into regions of geometrically similar structures enables the EA to suppress certain regions and favor others. For two test systems, an organic molecule and an oxide surface, the global minimum search proves significantly faster when favoring stable structures in unexplored regions. This clustering-enhanced EA is a step toward adaptive global optimization techniques that can act upon information in accumulated data.

  2. Origin of static friction and its relationship to adhesion at the atomic scale

    NASA Astrophysics Data System (ADS)

    Zhang, Qing; Qi, Yue; Hector, Louis G., Jr.; Cagin, Tahir; Goddard, William A., III

    2007-04-01

    Using atomic scale interfaces consisting of slabs of the same materials, we study the relationship between adhesion and static friction. The work of separation, which is a measure of adhesion, and the spatial variation of the interface potential energy along the sliding direction are computed for both commensurate and incommensurate Al2O3/Al2O3 interfaces, and incommensurate smooth and rough Al/Al interfaces. These values are compared with the predicted static friction stress resulting from constant force and constant velocity molecular dynamics simulations. Simulation results show that static friction is not determined by the absolute value of adhesion. Rather, it is determined by the change of potential energy along the sliding direction.

  3. 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.

  4. Atomic-scale simulations on the sliding of incommensurate surfaces: The breakdown of superlubricity

    NASA Astrophysics Data System (ADS)

    Kim, Woo Kyun; Falk, Michael L.

    2009-12-01

    Molecular dynamics simulations of frictional sliding in an atomic force microscope (AFM) show a clear dependence of superlubricity between incommensurate surfaces on tip compliance and applied normal force. While the kinetic friction vanishes for rigid tips and low normal force, superlubric behavior breaks down for softer tips and high normal force. The simulations provide evidence that the Frenkel-Kontorova-Tomlinson (FKT) scaling applies equally to a more realistic three-dimensional (3D) incommensurate AFM model except in the limit of very low stiffness and high normal load. Unlike the FKT model in which the breakdown of superlubricity coincides with the emergence of the metastable states, in the 3D model some metastable states appear to reduce frictional force leading to nonmonotonic dependence of force on normal load and tip compliance. Metastable states vary with the slider positions and the relative stabilities of these metastable states result in varying transition mechanisms depending on sliding velocity.

  5. Atomic-scale friction experiments reconsidered in the light of rapid contact dynamics

    NASA Astrophysics Data System (ADS)

    Krylov, S. Yu.; Frenken, J. W. M.

    2009-12-01

    We present the first fully quantitative and self-consistent analysis of atomic-scale friction, explicitly taking into account the flexibility and low effective mass of the mechanical nanocontact. In a procedure, which is free of the traditional assumptions with respect to the corrugation of the interaction potential of the contact, the basic but experimentally inaccessible system parameter, we arrive at an excellent description of recent nanotribology experiments, including the transition from stick slip to nearly frictionless sliding. We show that, contrary to original interpretation, the ultralow friction observed in some experiments has been largely due to thermal (thermolubricity) rather than mechanistic effects (superlubricity). Furthermore, we observe the manifestations of two different forms of thermally induced sliding dynamics, namely, true thermolubricity (slipperiness based on thermal excitations) and a specific, low-dissipation type of stick-slip motion.

  6. 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

  7. 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.

  8. 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.

  9. Characterizing the local vectorial electric field near an atom chip using Rydberg-state spectroscopy

    NASA Astrophysics Data System (ADS)

    Cisternas, N.; de Hond, Julius; Lochead, G.; Spreeuw, R. J. C.; van den Heuvell, H. B. van Linden; van Druten, N. J.

    2017-07-01

    We use the sensitive response to electric fields of Rydberg atoms to characterize all three vector components of the local electric field close to an atom-chip surface. We measured Stark-Zeeman maps of S and D Rydberg states using an elongated cloud of ultracold rubidium atoms (temperature T ˜2.5 μ K ) trapped magnetically 100 μ m from the chip surface. The spectroscopy of S states yields a calibration for the generated local electric field at the position of the atoms. The values for different components of the field are extracted from the more complex response of D states to the combined electric and magnetic fields. From the analysis we find residual fields in the two uncompensated directions of 0.0 ±0.2 and 1.98 ±0.09 V/cm. This method also allows us to extract a value for the relevant field gradient along the long axis of the cloud. The manipulation of electric fields and the magnetic trapping are both done using on-chip wires, making this setup a promising candidate to observe Rydberg-mediated interactions on a chip.

  10. Characterization of carbon nanotube yarn after exposure to hyperthermal atomic oxygen and thermal fatigue

    NASA Astrophysics Data System (ADS)

    Misak, H. E.; Mall, S.

    2016-12-01

    Carbon nanotube (CNT)-yarn was evaluated for the survivability under hazardous space environmental conditions which were thermal fatigue, atomic oxygen and additive effect of these two exposures. Its tensile strength, tenacity, stiffness, strain to failure and electrical conductivity were characterized at the two extreme space temperatures of -150 and 120 °C before and after exposure to these environmental conditions. Tensile strength, stiffness and electrical conductivity of unexposed CNT yarn increased at the cryogenic temperature relative to at the elevated temperature. There was no change in the tensile properties after exposure to the space environmental conditions when measured at the elevated and cryogenic temperatures. Electrical conductivity decreased after exposure to three hazardous environments involving thermal fatigue, but it had no or small decrease when exposed to atomic oxygen only. No additive effect of thermal fatigue followed by atomic oxygen or by atomic oxygen followed by thermal fatigue environments on the CNTs' tensile properties and electrical conductivity was observed. Considering the low density 0.59 g/cc and good resistant to the extreme hazardous space environment, CNT-yarns have potential for applications in spacecraft and satellites.

  11. Exfoliation and characterization of bismuth telluride atomic quintuples and quasi-two-dimensional crystals.

    PubMed

    Teweldebrhan, Desalegne; Goyal, Vivek; Balandin, Alexander A

    2010-04-14

    Bismuth telluride (Bi(2)Te(3)) and its alloys are the best bulk thermoelectric materials known today. In addition, stacked quasi-two-dimensional (2D) layers of Bi(2)Te(3) were recently identified as promising topological insulators. In this Letter we describe a method for "graphene-inspired" exfoliation of crystalline bismuth telluride films with a thickness of a few atoms. The atomically thin films were suspended across trenches in Si/SiO(2) substrates, and subjected to detail material characterization, which included atomic force microscopy and micro-Raman spectroscopy. The presence of the van der Waals gaps allowed us to disassemble Bi(2)Te(3) crystal into its quintuple building blocks-five monatomic sheets-consisting of Te((1))-Bi-Te((2))-Bi-Te((1)). By altering the thickness and sequence of atomic planes, we were able to create "designer" nonstoichiometric quasi-2D crystalline films, change their composition and doping, the type of charge carriers as well as other properties. The exfoliated quintuples and ultrathin films have low thermal conductivity, high electrical conductivity, and enhanced thermoelectric properties. The obtained results pave the way for producing stacks of crystalline bismuth telluride quantum wells with the strong spatial confinement of charge carriers and acoustic phonons, beneficial for thermoelectric devices. The developed technology for producing free-standing quasi-2D layers of Te((1))-Bi-Te((2))-Bi-Te((1)) creates an impetus for investigation of the topological insulators and their possible practical applications.

  12. Novel low-dose imaging technique for characterizing atomic structures through scanning transmission electron microscope

    NASA Astrophysics Data System (ADS)

    Su, Chia-Ping; Syu, Wei-Jhe; Hsiao, Chien-Nan; Lai, Ping-Shan; Chen, Chien-Chun

    2017-08-01

    To investigate dislocations or heterostructures across interfaces is now of great interest to condensed matter and materials scientists. With the advances in aberration-corrected electron optics, the scanning transmission electron microscope has demonstrated its excellent capability of characterizing atomic structures within nanomaterials, and well-resolved atomic-resolution images can be obtained through long-exposure data acquisition. However, the sample drifting, carbon contamination, and radiation damage hinder further analysis, such as deriving three-dimensional (3D) structures from a series of images. In this study, a method for obtaining atomic-resolution images with significantly reduced exposure time was developed, using which an original high-resolution image with approximately one tenth the electron dose can be obtained by combining a fast-scan high-magnification image and a slow-scan low-magnification image. The feasibility of obtaining 3D atomic structures using the proposed approach was demonstrated through multislice simulation. Finally, the feasibility and accuracy of image restoration were experimentally verified. This general method cannot only apply to electron microscopy but also benefit to image radiation-sensitive materials using various light sources.

  13. 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

  14. Atomic scale dynamics of a solid state chemical reaction directly determined by annular dark-field electron microscopy.

    PubMed

    Pennycook, Timothy J; Jones, Lewys; Pettersson, Henrik; Coelho, João; Canavan, Megan; Mendoza-Sanchez, Beatriz; Nicolosi, Valeria; Nellist, Peter D

    2014-12-22

    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.

  15. Surface glass transition temperature characterized by metal-atom deposition/desorption on organic films

    NASA Astrophysics Data System (ADS)

    Tsujioka, Tsuyoshi; Okuda, Masaki

    2017-12-01

    Surfaces and interfaces play an important role in obtaining high-performance organic devices. An essential property of organic films is the surface glass transition temperature (surface-Tg) and many methods for characterizing surface-Tg have been studied. We propose a novel method for characterizing surface-Tg based on metal-vapor atom deposition and desorption. We monitored metal-vapor deposition and desorption on organic surfaces using double quartz crystal microbalances. Mg vapor is not deposited on organic surfaces with a low bulk-Tg such as a colorless photochromic diarylethene (DAE) film. This deposition phenomenon is caused by Mg-atom desorption from the surface based on active surface molecular motion. However, Mg deposition began after a certain time of continuous evaporation (deposition-threshold time). The threshold time elongated with increased substrate temperature and elongated dramatically at a substrate temperature several degrees below the bulk-Tg for DAE. The surface molecular motion becomes active and the metal-atom desorption accelerates as the temperature neared the surface-Tg. Thus a temperature with a dramatic elongation of the threshold time indicates the surface-Tg. This method can be applied to a variety of organic films.

  16. 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

    2014-04-24

    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.

  17. 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

  18. Characterization of atomization and breakup of acoustically levitated drops with digital holography.

    PubMed

    Yao, Longchao; Wu, Xuecheng; Wu, Yingchun; Yang, Jing; Gao, Xiang; Chen, Linghong; Gréhan, Gérard; Cen, Kefa

    2015-01-01

    A digital holographic particle tracking velocimetry system is applied to quantitatively study the drop atomization induced by capillary waves, and the breakup caused by increased sound pressure levels. A wavelet-based algorithm is used for particle detection and autofocusing with a wide size range of 20 μm-2 mm. To eliminate the influence of large particles on small particles, a two-step detection method is adopted. Large drops are first characterized and simulated by a diffraction-based model. Then the contributions of the drops are subtracted from the original hologram followed by the detection of small droplets. Finally, the velocity and size distribution of the secondary droplets are obtained from the experimental holograms. The results demonstrate the validity of the digital in-line holographic technique for the atomization and breakup study of acoustically levitated drops.

  19. 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.

  20. Effect of interlayer bonding strength and bending stiffness on 2-dimensional materials' frictional properties at atomic-scale steps

    NASA Astrophysics Data System (ADS)

    Lang, Haojie; Peng, Yitian; Zeng, Xingzhong

    2017-07-01

    Atomic-scale steps generally presented in 2-dimensional materials have important influence on the overall nanotribological properties of surface. Frictional properties at atomic-scale steps of two types of 2-dimensional materials are studied using calibrated atomic force microscopy (AFM) tip sliding against the steps. The lateral force at uncovered step is larger than covered step due to the bending of step edge. The lateral force at monolayer uncovered step edge of h-BN is lower than graphene because h-BN possesses higher interlayer bonding strength than graphene and the bending of h-BN step edge is suppressed to some extent. The high uncovered step exhibits much larger lateral force than low uncovered step, which could be mainly induced by increased bending stiffness of step edge rather than increased step height. The results revealed that interlayer bonding strength and bending stiffness have great influence on the lateral force at atomic-scale steps. The studies can provide a further understanding of frictional properties at atomic scale steps and could be helpful for the applications of 2-dimensional materials as lubricant coating.

  1. Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

    NASA Astrophysics Data System (ADS)

    Pasturel, Alain; Jakse, Noel

    2017-08-01

    With sufficiently high cooling rates, liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before solidifying. Studies of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify, it remains a major challenge to capture the underlying structural link to these phenomena. Ab initio molecular dynamics (AIMD) simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in experiments. Through the AIMD-based study of Cr additions in Al-based liquids, we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling regime. In addition, we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order (CSRO) and local fivefold topology (ISRO) at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order (IMRO) upon undercooling. Finally, our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies.

  2. Polymer Droplet Dynamic Wetting Measurement at the Nanometer Scale on Smooth Surfaces Using Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Soleymaniha, Mohammadreza; Felts, Jonathan Robert; Anml Team

    2016-11-01

    Fluid spreading is a complex phenomenon driven strongly by intermolecular forces that requires nanometer scale microscopy to observe and understand. We present a technique for measuring molten polymer spreading dynamics with nanometer scale spatial resolution at elevated temperatures on sapphire, silicon oxide and mica using tapping-mode atomic force microscopy (AFM). The experimental setup is used to measure the spreading dynamics of polystyrene droplets with 2 μ m diameters at 115-175 C. Custom image processing algorithms realize the droplet height, radius, volume and contact angle of the droplet over time. The contact angle evolution followed a power law with time with experimental exponent values of -0.26, -0.08, and -0.2 for sapphire, silicon oxide, and mica, respectively at 115 C. The non-zero steady state contact angles result in a slower evolution of contact angle with time compared to Tanner's Law, as expected. We observe local crystallinity on the molten droplet surface, where crystalline structures appear to nucleate at the contact line and migrate toward the top of the droplet. Increasing the temperature from 115 C to 175 C reduced surface crystallinity from 35% to 12%, consistent with increasingly energetically favorable amorphous phase as the temperature approaches the melting temperature. This platform provides a way to measure spreading dynamics of extremely small volumes of heterogeneously complex fluids not possible through other means. Dr.Jonathan Felts is the principal investigator of the ANML research group in Mechanical Engineering Department of Texas A&M University.

  3. 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

  4. 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.

  5. Mass scaling and nonadiabatic effects in photoassociation spectroscopy of ultracold strontium atoms

    NASA Astrophysics Data System (ADS)

    Borkowski, Mateusz; Morzyński, Piotr; Ciuryło, Roman; Julienne, Paul S.; Yan, Mi; DeSalvo, Brian J.; Killian, T. C.

    2014-09-01

    We report photoassociation spectroscopy of ultracold Sr86 atoms near the intercombination line and provide theoretical models to describe the obtained bound-state energies. We show that using only the molecular states correlating with the 1S0+3P1 asymptote is insufficient to provide a mass-scaled theoretical model that would reproduce the bound-state energies for all isotopes investigated to date: Sr84,Sr86, and Sr88. We attribute that to the recently discovered avoided crossing between the 1S0+3P1 0u+ (3Πu) and 1S0+1D2 0u+ (1Σu+) potential curves at short range and we build a mass-scaled interaction model that quantitatively reproduces the available 0u+ and 1u bound-state energies for the three stable bosonic isotopes. We also provide isotope-specific two-channel models that incorporate the rotational (Coriolis) mixing between the 0u+ and 1u curves which, while not mass scaled, are capable of quantitatively describing the vibrational splittings observed in experiment. We find that the use of state-of-the-art ab initio potential curves significantly improves the quantitative description of the Coriolis mixing between the two -8-GHz bound states in Sr88 over the previously used model potentials. We show that one of the recently reported energy levels in Sr84 does not follow the long-range bound-state series and theorize on the possible causes. Finally, we give the Coriolis-mixing angles and linear Zeeman coefficients for all of the photoassociation lines. The long-range van der Waals coefficients C6(0u+)=3868(50) a.u. and C6(1u)=4085(50) a.u. are reported.

  6. Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations.

    PubMed

    Vathonne, Emerson; Andersson, David A; Freyss, Michel; Perriot, Romain; Cooper, Michael W D; Stanek, Christopher R; Bertolus, Marjorie

    2017-01-03

    We present a study of the diffusion of krypton in UO2 using atomic scale calculations combined with diffusion models adapted to the system studied. The migration barriers of the elementary mechanisms for interstitial or vacancy assisted migration are calculated in the DFT+U framework using the nudged elastic band method. The attempt frequencies are obtained from the phonon modes of the defect at the initial and saddle points using empirical potential methods. The diffusion coefficients of Kr in UO2 are then calculated by combining this data with diffusion models accounting for the concentration of vacancies and the interaction of vacancies with Kr atoms. We determined the preferred mechanism for Kr migration and the corresponding diffusion coefficient as a function of the oxygen chemical potential μO or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hypostoichiometric UO2, migration is assisted by the bound Schottky defect and the charged uranium vacancy, VU(4-). Around stoichiometry, migration assisted by the charged uranium-oxygen divacancy (VUO(2-)) and VU(4-) is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two VU(4-) dominates. Kr migration is enhanced at higher μO, and in this regime, the activation energy will be between 4.09 and 0.73 eV depending on nonstoichiometry. The experimental values available are in the latter interval. Since it is very probable that these values were obtained for at least slightly hyperstoichiometric samples, our activation energies are consistent with the experimental data, even if further experiments with precisely controlled stoichiometry are needed to confirm these results. The mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe.

  7. Determination of krypton diffusion coefficients in uranium dioxide using atomic scale calculations

    DOE PAGES

    Vathonne, Emerson; Andersson, David Ragnar Anders; Freyss, Michel; ...

    2016-12-16

    We present a study of the diffusion of krypton in UO2 using atomic scale calculations combined with diffusion models adapted to the system studied. The migration barriers of the elementary mechanisms for interstitial or vacancy assisted migration are calculated in the DFT + U framework using the nudged elastic band method. The attempt frequencies are obtained from the phonon modes of the defect at the initial and saddle points using empirical potential methods. The diffusion coefficients of Kr in UO2 are then calculated by combining this data with diffusion models accounting for the concentration of vacancies and the interaction ofmore » vacancies with Kr atoms. We determined the preferred mechanism for Kr migration and the corresponding diffusion coefficient as a function of the oxygen chemical potential μO or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hypostoichiometric UO2, migration is assisted by the bound Schottky defect and the charged uranium vacancy, VU4–. Around stoichiometry, migration assisted by the charged uranium–oxygen divacancy (VUO2–) and VU4– is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two VU4– dominates. Kr migration is enhanced at higher μO, and in this regime, the activation energy will be between 4.09 and 0.73 eV depending on nonstoichiometry. The experimental values available are in the latter interval. Since it is very probable that these values were obtained for at least slightly hyperstoichiometric samples, our activation energies are consistent with the experimental data, even if further experiments with precisely controlled stoichiometry are needed to confirm these results. Finally, the mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe.« less

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Quantum and classical study of surface characterization by three-dimensional helium atom scattering.

    PubMed

    Moix, Jeremy M; Pollak, Eli; Allison, William

    2011-01-14

    Exact time-dependent wavepacket calculations of helium atom scattering from model symmetric, chiral, and hexagonal surfaces are presented and compared with their classical counterparts. Analysis of the momentum distribution of the scattered wavepacket provides a convenient method to obtain the resulting energy and angle resolved scattering distributions. The classical distributions are characterized by standard rainbow scattering from corrugated surfaces. It is shown that the classical results are closely related to their quantum counterparts and capture the qualitative features appearing therein. Both the quantum and classical distributions are capable of distinguishing between the structures of the three surfaces.

  13. 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

  14. 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.

  15. 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).

  16. 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.

  17. Effect of technology scaling on MOS electrical characterization

    NASA Astrophysics Data System (ADS)

    Alavi, Mohsen; Rios, Rafael

    1998-11-01

    Some shortcomings of the standard MOS device models and algorithms used for parametric characterization of the device in deep sub-micron technologies are discussed. These include field and channel length dependent mobility, un-pinned surface potential due to operation in weak inversion, Poly-depletion, quantum mechanical (QM) effects, and carrier velocity saturation. Enhancements to the basic model are proposed to account for these higher order effects to improve the accuracy of extracted parameters. Issues and challenges for evaluation of gate oxide parameters are also discussed. The effect of direct tunneling induced gate leakage is the most significant hurdle to overcome there. This leakage impacts many characterization methods as well as reliability evaluation methodologies. Scaling related issues in interconnect evaluation are also discussed. There, the main issues are in coping with narrow, high aspect ratio lines and spaces with varying thickness due to CMP.

  18. Subnanometer scale characterization of III-V-heterostructures

    SciTech Connect

    Lakner, H.

    1996-12-31

    Heterostructures based on III-V semiconductors play a dominant role for the production of optoelectronic /1/ and electronic high-speed or high-frequency /2/ devices. The necessary band-gap engineering is achieved by optimized growth procedures which allow to change the chemical composition and the crystal structure (e.g., strain or ordering) on the subnanometer scale. The evaluation of individual heterointerfaces with respect to chemical composition and crystal structure requires characterization techniques which offer the necessary high spatial resolution. Scanning transmission electron microscopy (STEM) offers several of such quantitative techniques. It is the intention of this paper to demonstrate the capabilities of STEM in the subnanometer characterization of III-V-heterostructures based on InP-substrates. Additionally, the data obtained from nanocharacterization can be correlated to device performance.

  19. Optical characterization of photofixed RTV effluent in an atomic oxygen atmosphere

    NASA Astrophysics Data System (ADS)

    Pu, J.; Ianno, N. J.

    2014-09-01

    It is well know that the elevated satellite operating temperature causes the unused catalyst material in the Room Temperature Vulcanized materials (RTV) to volatize, which can then re-deposit or condense onto other spacecraft surfaces. In the presence of sunlight, this Volatile Condensable Material (VCM) can photo-chemically deposit onto optically-sensitive spacecraft surfaces and significantly alter their original, beginning-of-life (BOL) optical properties, such as solar absorptance and emittance, causing unintended performance loss of the spacecraft. This has been studied in vacuum environments simulating geosynchronous orbits, but never to our knowledge in atomic oxygen environments simulating low earth orbit. In this work we present an initial study of the effect of an atomic oxygen environment on the optical properties of previously photofixed material as well the effect of an atomic oxygen environment on the photofixing process. We will employ spectroscopic ellipsometry to characterize films deposited from the outgassing of DC93500, RTV566, SCV2590, CV2568 and SCV2590-2.

  20. 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

    2015-11-27

    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.