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Sample records for atomic scale characterization

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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}.

  12. 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

  13. 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.

  14. 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

  15. 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

  16. 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?

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

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

    PubMed

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

    2012-01-06

    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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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)

  9. 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

    2017-03-06

    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.

  10. 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.

  11. 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).

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Atomic-Scale Principles of Combustion Nanocatalysis

    DTIC Science & Technology

    2014-05-19

    atoms (or ions) obeying classical equations of motions and the electronic degrees of freedom calculated (self- consistently ) concurrent with the...Construction and analysis of micro-kinetic models of catalytic reactions, consisting of sets of coupled rate equations. These model calculations assist...a gold nanocrystal consisting of 36 atoms has been determined (adding the fourth known case to the three known structure, being Au25, Au38 and Au

  1. Atomic-Scale Factors of Combustion Nanocatalysts

    DTIC Science & Technology

    2014-03-27

    classical equations of motions and the electronic degrees of freedom calculated (self- consistently ) concurrent with the instantaneous atomic...of micro-kinetic models of catalytic reactions, consisting of sets of coupled rate equations. These model calculations assist in the analysis of... consisting of 36 atoms has been determined (adding the fourth known case to the three known structure, being Au25, Au38 and Au 102), and being the

  2. 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.

  3. 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.

  4. 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

  5. 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.

  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. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  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. 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

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  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. 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

  9. 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.

  10. Characterizing Soil Cracking at the Field Scale

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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.

  8. 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

  9. Wafer scale imprint uniformity evaluated by LSPR spectroscopy: a high volume characterization method for nanometer scale structures.

    PubMed

    Jeppesen, Claus; Lindstedt, Daniel Nilsson; Vig, Asger Laurberg; Kristensen, Anders; Mortensen, N Asger

    2012-09-28

    We exploit the localized surface-plasmon resonance (LSPR) of terahertz gold gammadion structures for wafer scale critical dimension metrology of nanostructures. The proposed characterization method, LSPR spectroscopy, is based on optical transmission measurements and is benchmarked against numerical simulations of imprinted structures characterized by atomic force microscopy. There is a fair agreement between the two methods and the simulations enable the translation of optical spectra to critical dimensions of the physical structures, a concept known from scatterometry. The results demonstrate the potential of LSPR spectroscopy as an alternative characterization method to scanning electron microscopy, atomic force microscopy and scatterometry.

  10. 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.

  11. 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.

  12. 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

  13. Chip-Scale Magnetic Source of Cold Atoms

    DTIC Science & Technology

    2013-06-01

    Atom Production . . . . . . . . . . . . . 2 1.1.3.1 The Magneto-Optic Trap . . . . . . . . . . . . . . . . . 2 1.1.3.2 The Zeeman Slower...a confined gas of atoms is cooled past a certain threshold, quantum effects become apparent. On a broad level, this can be understood by the de...Methods of Cold Atom Production. 1.1.3.1 The Magneto-Optic Trap. The effective standard for creating cold neutral atoms is the magneto-optic trap (MOT

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  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. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

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

    SciTech Connect

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

    2014-04-07

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

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

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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…

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

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

    DTIC Science & Technology

    2015-08-01

    Atomic /Molecular Massively Parallel Simulator (LAMMPS) Software by N Scott Weingarten and James P Larentzos Approved for...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

  20. 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.

  1. 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

  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-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.

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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).

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  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. 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.

  15. 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.

  16. 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.

  17. 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.

  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. 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

  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. 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

  2. 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

  3. 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

  4. 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.

  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. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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).

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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).

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

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

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

    NASA Astrophysics Data System (ADS)

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

    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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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.

  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. 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.

  9. 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

  10. 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.

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

    PubMed

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

    2017-02-16

    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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  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. 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.

  5. 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.

  6. 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.

  7. Atomic-scale compositional mapping reveals Mg-rich amorphous calcium phosphate in human dental enamel

    PubMed Central

    La Fontaine, Alexandre; Zavgorodniy, Alexander; Liu, Howgwei; Zheng, Rongkun; Swain, Michael; Cairney, Julie

    2016-01-01

    Human dental enamel, the hardest tissue in the body, plays a vital role in protecting teeth from wear as a result of daily grinding and chewing as well as from chemical attack. It is well established that the mechanical strength and fatigue resistance of dental enamel are derived from its hierarchical structure, which consists of periodically arranged bundles of hydroxyapatite (HAP) nanowires. However, we do not yet have a full understanding of the in vivo HAP crystallization process that leads to this structure. Mg2+ ions, which are present in many biological systems, regulate HAP crystallization by stabilizing its precursor, amorphous calcium phosphate (ACP), but their atomic-scale distribution within HAP is unknown. We use atom probe tomography to provide the first direct observations of an intergranular Mg-rich ACP phase between the HAP nanowires in mature human dental enamel. We also observe Mg-rich elongated precipitates and pockets of organic material among the HAP nanowires. These observations support the postclassical theory of amelogenesis (that is, enamel formation) and suggest that decay occurs via dissolution of the intergranular phase. This information is also useful for the development of more accurate models to describe the mechanical behavior of teeth. PMID:27617291

  8. Atomic scale 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.

  9. 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

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  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. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. Understanding the Atomic Scale Mechanisms that Control the Attainment of Ultralow Friction and Wear in Carbon-Based Materials

    DTIC Science & Technology

    2016-01-16

    atomic-level removal mechanism, as opposed to fracture or plastic deformation; (2) the rate of wear (rate of material removal) in this nanoscale, single...gradual, atomic-level removal mechanism, as opposed to fracture or plastic deformation; (2) the rate of wear (rate of material removal) in this...Symposium for MEXT Project on Nano Mechanical Characterization Method by MEMS Devices and In-situ TEM Observation, University of Tokyo, Tokyo, Japan

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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).

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. Characterization of the scale on oxidized Fe-Ni-Cr alloys using grazing emission x-ray fluorescence.

    SciTech Connect

    Koshelev, I.; Paulikas, A. P.; Beno, M.; Jennings, G.; Linton, J.; Uran, S.; Veal, B. W.; Materials Science Division

    2001-09-01

    Grazing emission X-ray fluorescence (GEXRF, or refracted X-ray fluorescence-RXF) has been used to characterize the oxide scale (predominately chromia) which formed on an alloy of 55Fe-25Cr-20Ni (wt%) after oxidation for 4 h at 750{sup o}C in O{sub 2}. Angle dependent X-ray emission spectra I({theta}) were acquired for three elements, Cr, Fe and Ni. The measured data were fit by adjusting scale parameters in the calculated spectra such that I({theta}) data were simultaneously fit for all three elements. It is shown that the calculated spectra are sensitive to scale thickness, to the Cr depletion zone that develops in the substrate at the scale-metal interface, and to the concentration of Fe and Ni atoms dissolved in the scale. The very demanding requirements imposed by simultaneously fitting all three measured I({theta}) curves provide a satisfactory determination of these scale parameters. The GEXRF measurements showed that the scale was about 0.5 {mu}m thick, with an underlying Cr depletion zone extending about 4 {mu}m (midpoint) into the substrate. The average Cr concentration in this depletion zone was reduced from the preoxidized value of 25 to 22.2 wt%. The scale contained about 2. 4 at% of Fe and less than 0.5 at% Ni. These measurements demonstrate that GEXRF can, in a single nondestructive measurement, provide key information needed to characterize a thermally grown chromia scale.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

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

    PubMed Central

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

    2014-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Mao, Yimin; Liu, Kai; Hsiao, Benjamin

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

  9. Atomic-scale analysis of plastic deformation in thin-film forms of electronic materials

    NASA Astrophysics Data System (ADS)

    Kolluri, Kedarnath

    Nanometer-scale-thick films of metals and semiconductor heterostructures are used increasingly in modern technologies, from microelectronics to various areas of nanofabrication. Processing of such ultrathin-film materials generates structural defects, including voids and cracks, and may induce structural transformations. Furthermore, the mechanical behavior of these small-volume structures is very different from that of bulk materials. Improvement of the reliability, functionality, and performance of nano-scale devices requires a fundamental understanding of the atomistic mechanisms that govern the thin-film response to mechanical loading in order to establish links between the films' structural evolution and their mechanical behavior. Toward this end, a significant part of this study is focused on the analysis of atomic-scale mechanisms of plastic deformation in freestanding, ultrathin films of face-centered cubic (fcc) copper (Cu) that are subjected to biaxial tensile strain. The analysis is based on large-scale molecular-dynamics simulations. Elementary mechanisms of dislocation nucleation are studied and several problems involving the structural evolution of the thin films due to the glide of and interactions between dislocations are addressed. These problems include void nucleation, martensitic transformation, and the role of stacking faults in facilitating dislocation depletion in ultrathin films and other small-volume structures of fcc metals. Void nucleation is analyzed as a mechanism of strain relaxation in Cu thin films. The glide of multiple dislocations causes shearing of atomic planes and leads to formation of surface pits, while vacancies are generated due to the glide motion of jogged dislocations. Coalescence of vacancy clusters with surface pits leads to formation of voids. In addition, the phase transformation of fcc Cu films to hexagonal-close packed (hcp) ones is studied. The resulting martensite phase nucleates at the film's free surface and

  10. An Atomic-Scale X-ray View of Functional Oxide Films

    NASA Astrophysics Data System (ADS)

    Tung, I.-Cheng

    atomically controlled synthesis of single-crystalline La3Ni2O7. By building upon this knowledge, I have completed the first to date study of in situ surface X-ray scattering during homoepitaxial MBE growth of SrTiO3, which demonstrates codeposition is consistent with a 2D island growth mode with SrTiO3 islands, but shuttered deposition proceeds by the growth of SrO islands which then restructure into atomically flat SrTiO3 layer during the deposition of the TiO2. From this point, we have conducted a detailed microscopic study of epitaxial LaNiO3 ultrathin films grown on SrTiO3 (001) by using reactive MBE with in situ surface X-ray diffraction and ex situ soft XAS to explore the influence of polar mismatch on the resulting structural and electronic properties. Overall, this thesis highlights the power of artificial confinement to harness control over competing phases in complex oxides with atomic-scale precision.

  11. Effects of Atomic-Scale Structure on the Fracture Properties of Amorphous Carbon - Carbon Nanotube Composites

    NASA Technical Reports Server (NTRS)

    Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

    2015-01-01

    The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT

  12. Wafer-scale growth of MoS2 thin films by atomic layer deposition.

    PubMed

    Pyeon, Jung Joon; Kim, Soo Hyun; Jeong, Doo Seok; Baek, Seung-Hyub; Kang, Chong-Yun; Kim, Jin-Sang; Kim, Seong Keun

    2016-05-19

    The wafer-scale synthesis of MoS2 layers with precise thickness controllability and excellent uniformity is essential for their application in the nanoelectronics industry. Here, we demonstrate the atomic layer deposition (ALD) of MoS2 films with Mo(CO)6 and H2S as the Mo and S precursors, respectively. A self-limiting growth behavior is observed in the narrow ALD window of 155-175 °C. Long H2S feeding times are necessary to reduce the impurity contents in the films. The as-grown MoS2 films are amorphous due to the low growth temperature. Post-annealing at high temperatures under a H2S atmosphere efficiently improves the film properties including the crystallinity and chemical composition. An extremely uniform film growth is achieved even on a 4 inch SiO2/Si wafer. These results demonstrate that the current ALD process is well suited for the synthesis of MoS2 layers for application in industry.

  13. Influence of Aromatic Residues on the Material Characteristics of Aβ Amyloid Protofibrils at the Atomic Scale.

    PubMed

    Chang, Hyun Joon; Baek, Inchul; Lee, Myeongsang; Na, Sungsoo

    2015-08-03

    Amyloid fibrils, which cause a number of degenerative diseases, are insoluble under physiological conditions and are supported by native contacts. Recently, the effects of the aromatic residues on the Aβ amyloid protofibril were investigated in a ThT fluorescence study. However, the relationship between the material characteristics of the Aβ protofibril and its aromatic residues has not yet been investigated on the atomic scale. Here, we successfully constructed wild-type (WT) and mutated types of Aβ protofibrils by using molecular dynamics simulations. Through principle component analysis, we established the structural stability and vibrational characteristics of F20L Aβ protofibrils and compared them with WT and other mutated models such as F19L and F19LF20L. In addition, structural stability was assessed by calculating the elastic modulus, which showed that the F20L model has higher values than the other models studied. From our results, it is shown that aromatic residues influence the structural and material characteristics of Aβ protofibrils.

  14. Quantized edge modes in atomic-scale point contacts in graphene.

    PubMed

    Kinikar, Amogh; Phanindra Sai, T; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K; Krishnamurthy, H R; Jain, Manish; Shenoy, Vijay B; Ghosh, Arindam

    2017-04-03

    The zigzag edges of single- or few-layer graphene are perfect one-dimensional conductors owing to a set of gapless states that are topologically protected against backscattering. Direct experimental evidence of these states has been limited so far to their local thermodynamic and magnetic properties, determined by the competing effects of edge topology and electron-electron interaction. However, experimental signatures of edge-bound electrical conduction have remained elusive, primarily due to the lack of graphitic nanostructures with low structural and/or chemical edge disorder. Here, we report the experimental detection of edge-mode electrical transport in suspended atomic-scale constrictions of single and multilayer graphene created during nanomechanical exfoliation of highly oriented pyrolytic graphite. The edge-mode transport leads to the observed quantization of conductance close to multiples of G0 = 2e(2)/h. At the same time, conductance plateaux at G0/2 and a split zero-bias anomaly in non-equilibrium transport suggest conduction via spin-polarized states in the presence of an electron-electron interaction.

  15. Design of microwave signal source for CS chip-scale atomic clock

    NASA Astrophysics Data System (ADS)

    Lei, Ji; Zhi, Meng Hui; Li, Xin Wei; Liang, Tang; Qiao, Dong Hai

    2017-03-01

    Nowadays, some countries have already invented chip-scale atomic clock (CSAC) based on coherent population trapping (CPT), and it has been applied in every areas. According to its working principle, the microwave signal source is one of the decisive factors affecting its stability. Usually the microwave signal source is a phase-locked loop circuit, it mainly includes a frequency synthesizer, a voltage controlled oscillator (VCO) and a loop filter. This paper aims to develop a microwave signal source for Cs CSAC. First, a VCO should be designed, in order to validate the characteristic of the designed VCO, the VCO needs to be tested at high and low temperatures, and the results show that it has good stability of high and low temperatures. Second, for the purpose of verifying that the design and production consistency of the VCO are in good condition, 1000 VCOs are test, respectively. The statistical distribution of the phase noise at 1 kHz offset would be painted a curve. Finally, the designed VCO (PN: 61.01dBc/Hz@1kHz) will be applied in phase-locked loop, the test results show that the phase noise is ‑83.57dBc/Hz@300Hz, it is much better than ‑43dBc/Hz@300Hz which is the spec of CSAC. If the microwave signal source would be used in CSAC, its stability would be greatly improved.

  16. Low-temperature indium-bonded alkali vapor cell for chip-scale atomic clocks

    NASA Astrophysics Data System (ADS)

    Straessle, R.; Pellaton, M.; Affolderbach, C.; Pétremand, Y.; Briand, D.; Mileti, G.; de Rooij, N. F.

    2013-02-01

    A low-temperature sealing technique for micro-fabricated alkali vapor cells for chip-scale atomic clock applications is developed and evaluated. A thin-film indium bonding technique was used for sealing the cells at temperatures of ≤140 °C. These sealing temperatures are much lower than those reported for other approaches, and make the technique highly interesting for future micro-fabricated cells, using anti-relaxation wall coatings. Optical and microwave spectroscopy performed on first indium-bonded cells without wall coatings are used to evaluate the cleanliness of the process as well as a potential leak rate of the cells. Both measurements confirm a stable pressure inside the cell and therefore an excellent hermeticity of the indium bonding. The double-resonance measurements performed over several months show an upper limit for the leak rate of 1.5 × 10-13 mbar.l/s. This is in agreement with additional leak-rate measurements using a membrane deflection method on indium-bonded test structures.

  17. Atomic-scale decoration for improving the pitting corrosion resistance of austenitic stainless steels

    PubMed Central

    Zhou, Y. T.; Zhang, B.; Zheng, S. J.; Wang, J.; San, X. Y.; Ma, X. L.

    2014-01-01

    Stainless steels are susceptible to the localized pitting corrosion that leads to a huge loss to our society. Studies in the past decades confirmed that the pitting events generally originate from the local dissolution in MnS inclusions which are more or less ubiquitous in stainless steels. Although a recent study indicated that endogenous MnCr2O4 nano-octahedra within the MnS medium give rise to local nano-galvanic cells which are responsible for the preferential dissolution of MnS, effective solutions of restraining the cells from viewpoint of electrochemistry are being tantalizingly searched. Here we report such a galvanic corrosion can be greatly resisted via bathing the steels in Cu2+-containing solutions. This chemical bath generates Cu2−δS layers on the surfaces of MnS inclusions, invalidating the nano-galvanic cells. Our study provides a low-cost approach via an atomic scale decoration to improve the pitting corrosion resistance of stainless steels in a volume-treated manner. PMID:24398863

  18. Atomic scale enhancement of the adhesion of beryllium films to carbon substrates

    SciTech Connect

    Musket, R.G.; Wirtenson, G.R.

    1995-12-01

    We have used 200 keV carbon ions to enhance the adhesion of 240-nm thick Be films to polished, vitreous carbon substrates. Adhesion of the as-deposited films was below that necessary to pass the scotch-tape test. Carbon ion fluences less than 1.6x10{sup 14} C/cm{sup 2} were sufficient to ensure the passage of the tape test without affecting the optical properties of the films. Adhesion failure of the as-deposited film was attributed to an inner oxide layer between the Be and the carbon. Because this oxide ({approximately}5 nm of BeO) was not measurably changed by the irradiation process, these results are consistent with adhesion enhancement occurring on the atomic scale at the interface between the inner oxide and the carbon substrate. This conclusion was supported by Rutherford backscattering (RBS) data, and potential adhesion mechanisms are discussed with consideration of relative contributions from electronic and nuclear stopping.

  19. Towards bipolar atomic scale dopant devices defined by STM-lithography

    NASA Astrophysics Data System (ADS)

    Fuhrer, Andreas; Köster, Sigrun; Pascher, Nikola

    2015-03-01

    Dopant device fabrication with hydrogen resist lithography has been demonstrated only for n-type dopants. The reason for this is the ease with which phosphorus can be incorporated and activated after gas phase doping with phosphine. Specifically, incorporation on the silicon (001) surface can be achieved at 350°C while keeping the hydrogen resist intact and thus avoiding surface diffusion of the dopants. Here, we present new results on p-type δ-doping of silicon, towards the fabrication of bipolar dopant devices with hydrogen resist lithography. Using diborane as a gas-phase dopant source, Hall bar devices were fabricated to extract hole densities and mobilities in cryogenic magneto-transport experiments. Furthermore, the dependence of these parameters on diborane dose and dopant activation temperatures is investigated. We find that gas-phase doping with diborane is compatible with hydrogen resist lithography and dopant structures can be patterned using the STM. However, activation of the boron dopants currently still leads to significant diffusion and therefore blurring of the patterned devices. We will discuss the prospects of further optimising this and present a possible path forward towards bipolar atomic scale device fabrication with the STM. Support from EU grants PAMS, SiSpin, SiAM and from Swiss NCCR QSIT is gratefully acknowledged.

  20. Limits to metallic conduction in atomic-scale quasi-one-dimensional silicon wires.

    PubMed

    Weber, Bent; Ryu, Hoon; Tan, Y-H Matthias; Klimeck, Gerhard; Simmons, Michelle Y

    2014-12-12

    The recent observation of ultralow resistivity in highly doped, atomic-scale silicon wires has sparked interest in what limits conduction in these quasi-1D systems. Here we present electron transport measurements of gated Si:P wires of widths 4.6 and 1.5 nm. At 4.6 nm we find an electron mobility, μ(el)≃60  cm²/V s, in excellent agreement with that of macroscopic Hall bars. Metallic conduction persists to millikelvin temperatures where we observe Gaussian conductance fluctuations of order δG∼e²/h. In thinner wires (1.5 nm), metallic conduction breaks down at G≲e²/h, where localization of carriers leads to Coulomb blockade. Metallic behavior is explained by the large carrier densities in Si:P δ-doped systems, allowing the occupation of all six valleys of the silicon conduction band, enhancing the number of 1D channels and hence the localization length.

  1. Atomic-scale investigation of a new phase transformation process in TiO2 nanofibers.

    PubMed

    Lei, Yimin; Li, Jian; Wang, Zhan; Sun, Jun; Chen, Fuyi; Liu, Hongwei; Ma, Xiaohua; Liu, Zongwen

    2017-03-21

    Crystallography of phase transformation combining transmission electron microscopy (TEM) with in situ heating techniques and X-ray diffraction (XRD) can provide critical information regarding solid-state phase transitions and the transition-induced interfaces in TiO2 nanomaterials theoretically and experimentally. Two types of reduced titanium oxides (Ti3O5, Ti6O11) are found during ex situ and in situ heating of TiO2 (B) nanofibers with a specific morphology of the {100} single form (SF) in air and vacuum. The results indicate that the phase transformation process from TiO2 (B) follows the TiO2 (B) → Ti3O5 → Ti6O11 → anatase sequence for the nanofibers with the {100} SF. The occurrence of such a phase transition is selective to the morphology of TiO2 (B) nanofibers. The corresponding orientation relationships (COR) between the four phases are revealed according to the TEM characterization. Four types of coherent interfaces, following the CORs are also found. They are TiO2 (B)/Ti3O5, TiO2 (B)/Ti6O11, Ti6O11/anatase and TiO2 (B)/anatase respectively. The habit plane for the TiO2 (B) to Ti3O5 transition is calculated as the {100}TB by using the invariant line model. The detailed atomic transformation mechanism is elucidated based on the crystallographic features of the four phases.

  2. Nano-scale simulative measuring model for tapping mode atomic force microscopy and analysis for measuring a nano-scale ladder-shape standard sample.

    PubMed

    Lin, Zone-Ching; Chou, Ming-Ho

    2010-07-01

    This study proposes to construct a nano-scale simulative measuring model of Tapping Mode Atomic Force Microscopy (TM-AFM), compare with the edge effect of simulative and measurement results. It combines with the Morse potential and vibration theory to calculate the tip-sample atomic interaction force between probe and sample. Used Silicon atoms (Si) arrange the shape of the rectangular cantilever probe and the nano-scale ladder-shape standard sample atomic model. The simulative measurements are compared with the results for the simulative measurements and experimental measurement. It is found that the scan rate and the probe tip's bevel angle are the two reasons to cause the surface error and edge effect of measuring the nano-scale ladder-shape standard sample by TM-AFM. And the bevel angle is about equal to the probe tip's bevel angle from the results of simulated and experimented on the vertical section of the sample edge. To compare with the edge effect between the simulation and experimental measurement, its error is small. It could be verified that the constructed simulative measuring model for TM-AFM in this article is reasonable.

  3. In situ mechanical characterization of the cell nucleus by atomic force microscopy.

    PubMed

    Liu, Haijiao; Wen, Jun; Xiao, Yun; Liu, Jun; Hopyan, Sevan; Radisic, Milica; Simmons, Craig A; Sun, Yu

    2014-04-22

    The study of nuclear mechanical properties can provide insights into nuclear dynamics and its role in cellular mechanotransduction. While several methods have been developed to characterize nuclear mechanical properties, direct intracellular probing of the nucleus in situ is challenging. Here, a modified AFM (atomic force microscopy) needle penetration technique is demonstrated to mechanically characterize cell nuclei in situ. Cytoplasmic and nuclear stiffness were determined based on two different segments on the AFM indentation curves and were correlated with simultaneous confocal Z-stack microscopy reconstructions. On the basis of direct intracellular measurement, we show that the isolated nuclei from fibroblast-like cells exhibited significantly lower Young's moduli than intact nuclei in situ. We also show that there is in situ nucleus softening in the highly metastatic bladder cancer cell line T24 when compared to its less metastatic counterpart RT4. This technique has potential to become a reliable quantitative measurement tool for intracellular mechanics studies.

  4. Characterizing entanglement of an artificial atom and a cavity cat state with Bell's inequality

    NASA Astrophysics Data System (ADS)

    Vlastakis, Brian; Petrenko, Andrei; Ofek, Nissim; Sun, Luyan; Leghtas, Zaki; Sliwa, Katrina; Liu, Yehan; Hatridge, Michael; Blumoff, Jacob; Frunzio, Luigi; Mirrahimi, Mazyar; Jiang, Liang; Devoret, M. H.; Schoelkopf, R. J.

    2015-11-01

    The Schrodinger's cat thought experiment highlights the counterintuitive concept of entanglement in macroscopically distinguishable systems. The hallmark of entanglement is the detection of strong correlations between systems, most starkly demonstrated by the violation of a Bell inequality. No violation of a Bell inequality has been observed for a system entangled with a superposition of coherent states, known as a cat state. Here we use the Clauser-Horne-Shimony-Holt formulation of a Bell test to characterize entanglement between an artificial atom and a cat state, or a Bell-cat. Using superconducting circuits with high-fidelity measurements and real-time feedback, we detect correlations that surpass the classical maximum of the Bell inequality. We investigate the influence of decoherence with states up to 16 photons in size and characterize the system by introducing joint Wigner tomography. Such techniques demonstrate that information stored in superpositions of coherent states can be extracted efficiently, a crucial requirement for quantum computing with resonators.

  5. Large-scale characterization of the murine cardiac proteome.

    PubMed

    Cosme, Jake; Emili, Andrew; Gramolini, Anthony O

    2013-01-01

    Cardiomyopathies are diseases of the heart that result in impaired cardiac muscle function. This dysfunction can progress to an inability to supply blood to the body. Cardiovascular diseases play a large role in overall global morbidity. Investigating the protein changes in the heart during disease can uncover pathophysiological mechanisms and potential therapeutic targets. Establishing a global protein expression "footprint" can facilitate more targeted studies of diseases of the heart.In the technical review presented here, we present methods to elucidate the heart's proteome through subfractionation of the cellular compartments to reduce sample complexity and improve detection of lower abundant proteins during multidimensional protein identification technology analysis. Analysis of the cytosolic, microsomal, and mitochondrial subproteomes separately in order to characterize the murine cardiac proteome is advantageous by simplifying complex cardiac protein mixtures. In combination with bioinformatic analysis and genome correlation, large-scale protein changes can be identified at the cellular compartment level in this animal model.

  6. Characterization of oxide scales from Loviisa Units 1 and 2

    SciTech Connect

    Aaltonen, P.; Maekelae, K.; Buddas, T.

    1995-12-31

    This paper describes the characterization of oxide scales formed on the primary loop piping of Loviisa NPP, Units 1 and 2. X-ray diffraction, Scanning Electron Microscopy and optical microscopy, Secondary Ion Mass Spectroscopy, Laser Raman Spectroscopy and Electron Probe X-ray Microanalysis were carried out to compare the oxides. The both units have been operated under the similar water chemistry since the early 80`s but the average activity levels in Unit 2 was observed to increase faster than in Unit 1. The conducted analyses indicated differences in the oxide structures between the sample from Unit 2 cold leg and all other samples, but the connection between this oxide structure and the activity build-up is still under discussion. Different parameters affecting the morphology and structure of the oxide films formed in VVER primary water environment will be discussed.

  7. Elucidation of atomic scale mechanisms for polytetrafluoroethylene tribology using molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Barry, Peter R.

    Polytetrafluoroethylene (PTFE) is a polymer that has been widely exploited commercially as a result of its low friction, 'non-stick' properties. The polymer has found usage as 'non-stick,' chemically resistant coatings for bearings, valves, rollers and pipe linings with applications in industries ranging from food and chemical processing to construction, automotive and aerospace. The major drawback of PTFE in low friction applications involves its excessive wear rate. For decades, scientists and engineers have sought to improve the polymer's wear resistance while maintaining its low sliding friction by reinforcing the polymer matrix with a host of filler materials ranging from fibril to particulate. In this study, a different approach is taken in which the atomic scale phenomena between two crystalline PTFE surfaces in sliding contact are examined. The goal is to obtain atomic-level insights into PTFE's low friction and high wear rate to aid in the designing of effective polymer based tribological composites for extreme condition applications. To accomplish this, several tribological conditions were varied. These included sliding direction of the two polymer surfaces with respect to their chain alignment, sliding velocity, degree of crystalline phase rigidity, interfacial contact pressure, sample temperature and the presence of fluorocarbon fluids between the two crystalline PTFE surfaces. From these studies, it was found that crystalline PTFE-PTFE sliding demonstrates friction anisotropy. Low friction and molecular wear was observed when sliding in the direction of the chain alignment with high friction and wear behavior dominating when sliding in a direction perpendicular to the chain alignment. For the range of cross-link density (average linear density of 6.2 to 11.1 A) and sliding rate (5 m/s to 20 m/s) explored, a significant change in friction behavior or wear mechanisms was not observed. Under conditions of increased normal load or low temperature however

  8. Local structures of high-entropy alloys (HEAs) on atomic scales: An overview

    SciTech Connect

    Diao, Haoyan; Santodonato, Louis J.; Tang, Zhi; Egami, Takeshi; Liaw, Peter K.

    2015-01-01

    The high-entropy alloys, containing several elements mixed in equimolar or near-equimolar ratios, have shown exceptional engineering properties. Local structures on the atomic level are essential to understand the mechanical behaviors and related mechanisms. This article covers the local structure and stress on the atomic level are reviewed by the pair-distribution function of neutron-diffraction data, ab-initio molecular dynamics simulations, and the atomic probe microscopy.

  9. Atomic-scale chemical imaging and quantification of metallic alloy structures by energy-dispersive X-ray spectroscopy.

    PubMed

    Lu, Ping; Zhou, Lin; Kramer, M J; Smith, David J

    2014-02-04

    Determination of atomic-scale crystal structure for nanostructured intermetallic alloys, such as magnetic alloys containing Al, Ni, Co (alnico) and Fe, is crucial for understanding physical properties such as magnetism, but technically challenging due to the small interatomic distances and the similar atomic numbers. By applying energy-dispersive X-ray spectroscopy (EDS) mapping to the study of two intermetallic phases of an alnico alloy resulting from spinodal decomposition, we have determined atomic-scale chemical composition at individual lattice sites for the two phases: one is the B2 phase with Fe0.76Co0.24 -Fe0.40Co0.60 ordering and the other is the L2(1) phase with Ni0.48Co0.52 at A-sites, Al at B(Ι)-sites and Fe0.20Ti0.80 at B(ΙΙ)-sites, respectively. The technique developed through this study represents a powerful real-space approach to investigate structure chemically at the atomic scale for a wide range of materials systems.

  10. Atomic-scale Chemical Imaging and Quantification of Metallic Alloy Structures by Energy-Dispersive X-ray Spectroscopy

    PubMed Central

    Lu, Ping; Zhou, Lin; Kramer, M. J.; Smith, David J.

    2014-01-01

    Determination of atomic-scale crystal structure for nanostructured intermetallic alloys, such as magnetic alloys containing Al, Ni, Co (alnico) and Fe, is crucial for understanding physical properties such as magnetism, but technically challenging due to the small interatomic distances and the similar atomic numbers. By applying energy-dispersive X-ray spectroscopy (EDS) mapping to the study of two intermetallic phases of an alnico alloy resulting from spinodal decomposition, we have determined atomic-scale chemical composition at individual lattice sites for the two phases: one is the B2 phase with Fe0.76Co0.24 -Fe0.40Co0.60 ordering and the other is the L21 phase with Ni0.48Co0.52 at A-sites, Al at BΙ-sites and Fe0.20Ti0.80 at BΙΙ-sites, respectively. The technique developed through this study represents a powerful real-space approach to investigate structure chemically at the atomic scale for a wide range of materials systems. PMID:24492747

  11. Characterization of AGIPD1.0: The full scale chip

    NASA Astrophysics Data System (ADS)

    Mezza, D.; Allahgholi, A.; Arino-Estrada, G.; Bianco, L.; Delfs, A.; Dinapoli, R.; Goettlicher, P.; Graafsma, H.; Greiffenberg, D.; Hirsemann, H.; Jack, S.; Klanner, R.; Klyuev, A.; Krueger, H.; Marras, A.; Mozzanica, A.; Poehlsen, J.; Schmitt, B.; Schwandt, J.; Sheviakov, I.; Shi, X.; Trunk, U.; Xia, Q.; Zhang, J.; Zimmer, M.

    2016-12-01

    The AGIPD (adaptive gain integrating pixel detector) detector is a high frame rate (4.5 MHz) and high dynamic range (up to 104 ·12.4 keV photons) detector with single photon resolution (down to 4 keV taking 5σ as limit and lowest noise settings) developed for the European XFEL (XFEL.EU). This work is focused on the characterization of AGIPD1.0, which is the first full scale version of the chip. The chip is 64×64 pixels and each pixel has a size of 200×200 μm2. Each pixel can store up to 352 images at a rate of 4.5 MHz (corresponding to 220 ns). A detailed characterization of the AGIPD1.0 chip has been performed in order to assess the main performance of the ASIC in terms of gain, noise, speed and dynamic range. From the measurements presented in this paper a good uniformity of the gain, a noise around 320 e- (rms) in standard mode and around 240 e- (rms) in high gain mode has been measured. Furthermore a detailed discussion about the non-linear behavior after the gain switching is presented with both experimental results and simulations.

  12. Detection of atomic scale changes in the free volume void size of three-dimensional colorectal cancer cell culture using positron annihilation lifetime spectroscopy.

    PubMed

    Axpe, Eneko; Lopez-Euba, Tamara; Castellanos-Rubio, Ainara; Merida, David; Garcia, Jose Angel; Plaza-Izurieta, Leticia; Fernandez-Jimenez, Nora; Plazaola, Fernando; Bilbao, Jose Ramon

    2014-01-01

    Positron annihilation lifetime spectroscopy (PALS) provides a direct measurement of the free volume void sizes in polymers and biological systems. This free volume is critical in explaining and understanding physical and mechanical properties of polymers. Moreover, PALS has been recently proposed as a potential tool in detecting cancer at early stages, probing the differences in the subnanometer scale free volume voids between cancerous/healthy skin samples of the same patient. Despite several investigations on free volume in complex cancerous tissues, no positron annihilation studies of living cancer cell cultures have been reported. We demonstrate that PALS can be applied to the study in human living 3D cell cultures. The technique is also capable to detect atomic scale changes in the size of the free volume voids due to the biological responses to TGF-β. PALS may be developed to characterize the effect of different culture conditions in the free volume voids of cells grown in vitro.

  13. Characterizing the Scaling Behavior of Rainfall Using Imperfect Data

    NASA Astrophysics Data System (ADS)

    Prat, O. P.; Barros, A. P.; Sun, X.

    2009-12-01

    Scaling analysis provides a generalized framework to describe the spatial and temporal variability of geophysical states with universal metrics. A key implication of scale invariance for applications in Hydrometeorology is that it is possible to infer the statistical properties of individual processes from observations over a limited range of scales. Besides the limited range of observational scales, one common difficulty in Hydrometeorology, especially in the case of remote sensing observations, is that very few data sets correspond to direct measurements of the processes of interest. Rather, such data sets correspond to estimates (retrievals) derived from related observable states, which implies the need for estimation (retrieval) models to describe the underlying physical and, or statistical relationships. Besides the errors and uncertainties intrinsic to measurement generally, there is therefore in the case of remote sensing an additional pathway to introduce errors, uncertainty and ambiguity. In this presentation we describe recent work focusing on downscaling of rainfall products and characterization of rainfall extremes. First, fractal downscaling was used to address the disparity between the spatial and temporal resolution of existing, and anticipated, satellite-based quantitative precipitation estimates and the need for high spatial resolution in hydrometeorological and hydrological applications using TRMM 3B42 V6 precipitation product (~ 25 km grid spacing) and NCEP Stage IV products (~ 4 km grid spacing). The results show that fractal interpolation performs well with regard to operational QPE skill scores, and does meet the additional requirement of generating structurally consistent fields. However, severe limitations were detected and identified that are specifically associated with the measurement system and retrieval algorithms. Second, a multifractal framework was applied to three distinct types of rainfall data to assess the statistical differences

  14. Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations.

    PubMed

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

    2017-03-01

    The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nano-oxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale. In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal-Grove, Cabrera-Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1-5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered

  15. Heat transport through atomic contacts.

    PubMed

    Mosso, Nico; Drechsler, Ute; Menges, Fabian; Nirmalraj, Peter; Karg, Siegfried; Riel, Heike; Gotsmann, Bernd

    2017-02-06

    Heat transport and dissipation at the nanoscale severely limit the scaling of high-performance electronic devices and circuits. Metallic atomic junctions serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects that occur in one-dimensional (1D) systems. Whereas charge transport in atomic junctions has been studied intensively in the past two decades, heat transport remains poorly characterized because it requires the combination of a high sensitivity to small heat fluxes and the formation of stable atomic contacts. Here we report heat-transfer measurements through atomic junctions and analyse the thermal conductance of single-atom gold contacts at room temperature. Simultaneous measurements of charge and heat transport reveal the proportionality of electrical and thermal conductance, quantized with the respective conductance quanta. This constitutes a verification of the Wiedemann-Franz law at the atomic scale.

  16. Three dimensional data-driven multi scale atomic representation of optical coherence tomography.

    PubMed

    Kafieh, Raheleh; Rabbani, Hossein; Selesnick, Ivan

    2015-05-01

    In this paper, we discuss about applications of different methods for decomposing a signal over elementary waveforms chosen in a family called a dictionary (atomic representations) in optical coherence tomography (OCT). If the representation is learned from the data, a nonparametric dictionary is defined with three fundamental properties of being data-driven, applicability on 3D, and working in multi-scale, which make it appropriate for processing of OCT images. We discuss about application of such representations including complex wavelet based K-SVD, and diffusion wavelets on OCT data. We introduce complex wavelet based K-SVD to take advantage of adaptability in dictionary learning methods to improve the performance of simple dual tree complex wavelets in speckle reduction of OCT datasets in 2D and 3D. The algorithm is evaluated on 144 randomly selected slices from twelve 3D OCTs taken by Topcon 3D OCT-1000 and Cirrus Zeiss Meditec. Improvement of contrast to noise ratio (CNR) (from 0.9 to 11.91 and from 3.09 to 88.9, respectively) is achieved. Furthermore, two approaches are proposed for image segmentation using diffusion. The first method is designing a competition between extended basis functions at each level and the second approach is defining a new distance for each level and clustering based on such distances. A combined algorithm, based on these two methods is then proposed for segmentation of retinal OCTs, which is able to localize 12 boundaries with unsigned border positioning error of 9.22 ±3.05 μm, on a test set of 20 slices selected from 13 3D OCTs.

  17. Integrated Surface and Mechanical Characterization of Freestanding Biological and Other Nano-Structures Using Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Wang, Xin

    This dissertation is focused on surface and mechanical characterization of freestanding biological and other nano-structures using atomic force microscopy including two parts: cell mechanics and nano-structure mechanics. The main purpose of this work is to investigate how the nano- / micro-scale mechanical properties affect macro-scale function. In cancer cells, efficacy of drug delivery is oftentimes declined due to the thick dendritic network of oligosaccharide mucin chains on the cell surface. AFM is used to measure the force needed to pierce the mucin layer to reach the cell surface. A pool of ovarian, pancreatic, lung, colorectal and breast cancer cells are characterized. The studies offer additional support for the development of clinical and pharmaceutical approaches to combat mucin over-expression in tumors during cancer chemotherapy. Macroscopic adhesion-aggregation and subsequent transportation of microorganisms in porous medium are closely related to the microscopic deformation and adhesion mechanical properties. The classical Tabor's parameter is modified. Multiple bacterial strains are characterized in terms of aggregates size, aggregation index and transportation kinetics. AFM is employed to obtain the microscopic coupled adhesion-deformation properties. The strong correlation between Tabor's parameter and aggregation-deposition-transportation suggests the AFM characterization is capable of making reliable predication of macroscopic behavior. A novel "nano-cheese-cutter" is fabricated on tipless AFM cantilever to measure elastic modulus and interfacial adhesion of a 1-D freestanding nano-structure. A single electrospun fiber is attached to the free end of AFM cantilever, while another fiber is similarly prepared on a mica substrate in an orthogonal direction. An external load is applied to deform the two fibers into complementary V-shapes. This work is extended to investigate the interfacial adhesion energy between dissimilar materials. SWCNT thin

  18. Probing quantum confinement at the atomic scale with optically detected nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Kempf, James G.

    2001-09-01

    either donor-bound electrons or excitons indicate differences, where the bound-exciton model provides a significantly better fit to the data. The same spin physics enabled our measurement of the heterojunction interfacial field, which we find to be less than 1.3 kV/cm at the sites responsible for optical NMR. Other simulations show the promise of optical NMR as a tool in future studies aimed at atomic-level characterization of quantum-confined systems such as quantum dots and wells.

  19. Large scale isolation and characterization of the molybdenum-iron cluster from nitrogenase.

    PubMed

    Ma, L; Gavini, N; Liu, H I; Hedman, B; Hodgson, K O; Burgess, B K

    1994-07-08

    Here we report the large scale isolation and characterization of a species, designated MoFe cluster, that exhibits an S = 3/2 EPR signal, and the comparison of this entity to isolated FeMo cofactor in N-methylformamide and to the active site of the enzyme nitrogenase. MoFe cluster is isolated from purified nitrogenase by extraction into acidic methyl ethyl ketone and it is stable in that solvent in the absence of thiols. As initially isolated, MoFe cluster solutions exhibit an S = 1/2 EPR signal that arises from an oxidized species that can be reduced by dithionite or thiols to an EPR silent state and then to a state that exhibits an S = 3/2 EPR signal. The S = 3/2 signal is as sharp as the signal exhibited by the protein and much sharper than the signal exhibited by isolated FeMo cofactor. Circular dichroism experiments indicate that unlike the last two species, MoFe cluster does not contain the endogenous ligand R-homocitrate and thus, the sharpness of the S = 3/2 signal is an intrinsic property of the metal center and does not depend upon specific interactions with this organic ligand or with the protein. Metal analyses indicate that the metal core responsible for the S = 3/2 signal contains 6 Fe atoms per molybdenum. X-ray absorption spectroscopy experiments show that although the molybdenum atom in MoFe cluster retains its pseudo-octahedral geometry, its first coordination shell has one less iron atom than that of FeMo cofactor and there has been a significant change in the long range order of the cluster.

  20. Microstructural investigation of Sr-modified Al-15 wt%Si alloys in the range from micrometer to atomic scale.

    PubMed

    Timpel, M; Wanderka, N; Vinod Kumar, G S; Banhart, J

    2011-05-01

    Strontium-modified Al-15 wt%Si casting alloys were investigated after 5 and 60 min of melt holding. The eutectic microstructures were studied using complementary methods at different length scales: focused ion beam-energy selective backscattered tomography, transmission electron microscopy and 3D atom probe. Whereas the samples after 5 min of melt holding show that the structure of eutectic Si changes into a fine fibrous morphology, the increase of prolonged melt holding (60 min) leads to the loss of Sr within the alloy with an evolution of an unmodified eutectic microstructure displaying coarse interconnected Si plates. Strontium was found at the Al/Si eutectic interfaces on the side of the eutectic Al region, measured by 3D atom probe. The new results obtained using 3D atom probe shed light on the location of Sr within the Al-Si eutectic microstructure.

  1. Investigation at the atomic scale of the Co spatial distribution in Zn(Co)O magnetic semiconductor oxide

    SciTech Connect

    Larde, R.; Talbot, E.; Vurpillot, F.; Pareige, P.; Schmerber, G.; Beaurepaire, E.; Dinia, A.; Pierron-Bohnes, V.

    2009-06-15

    A sputtered Zn{sub 0.95}Co{sub 0.05}O layer was chemically analyzed at the atomic scale in order to provide an accurate image of the distribution of Co atoms in the ZnO matrix. The investigation of the magnetic properties shows that the as-deposited Zn{sub 0.95}Co{sub 0.05}O is ferromagnetic at room temperature. Atom probe tomography reveals a homogeneous distribution of all chemical species in the layer and the absence of any Co clustering. This result proves that the ferromagnetic properties of this magnetic semiconductor cannot be attributed to a secondary phase or to metallic Co precipitates within the layer.

  2. Electron loss of fast many-electron ions colliding with neutral atoms: possible scaling rules for the total cross sections

    NASA Astrophysics Data System (ADS)

    Shevelko, V. P.; Litsarev, M. S.; Song, M.-Y.; Tawara, H.; Yoon, J.-S.

    2009-03-01

    General features of the total electron-loss (projectile ionization) cross sections, σtot, for fast many-electron ions colliding with neutral atoms are investigated. Two independent scaling laws for σtot are obtained: one follows from the experimental data and another one from the classical calculations based on the n-particle classical trajectory Monte Carlo (nCTMC) and semi-classical treatments. The semi-classical method has recently been developed based upon the energy deposition model and the statistical ionization probabilities. Both scaling relations are expressed in terms of the projectile velocity v, its first ionization potential I1 and the nuclear charge ZA of the target atom. The accuracy of the scaling relations suggested is a factor of 2-3. At the high-velocity region (v2 Gt I1), experimental data are found to decrease approximately as σtot ~ v-2, i.e., close to the Born ionization cross section. At low energies, the σtot values are better described by the classical approximation which accounts for multi-electron-loss processes. These scaling laws obtained are compared with a known scaling law for the Ar target and are used for the prediction of the total electron-loss cross sections in a wide range of the collision parameters. The predicted cross sections σtot can be approximately evaluated as a minimum cross section obtained from two scaling formulae.

  3. Scaling properties of field ionization of Rydberg atoms in single-cycle THz pulses: 1D considerations

    NASA Astrophysics Data System (ADS)

    Agueny, H.; Chovancova, M.; Hansen, J. P.; Kocbach, L.

    2016-12-01

    In recent experiments of single-cycle field ionization of excited Na(nd) atoms with principal quantum number n\\in [6,15] (Li and Jones 2014 Phys. Rev. Lett. 112 143006) it was shown that the maximum field intensity necessary to ionize 10% of the atoms decreases with increasing n according to an {n}-3 power law dependence. This scaling property at the same ionization probability was confirmed in classical trajectory Monte Carlo calculations. In this work we note that the scaling relation in the experiment is much more general, it is in fact valid for all ionization probabilities. When applied to the emitted electron energies it places a very wide distribution of electron momenta from different initial states onto a narrow range. These aspects are investigated in a one-dimensional model with a 3D hydrogen-like spectrum. Calculations confirm the general {n}-3 scaling relation for the ionization probability and that this particular scaling of the kinetic emission spectrum puts the ejected electron momenta on a narrow common scale. The ionization mechanism itself is identified as quantum mechanical tunneling and the nature of the tunneling process is the direct origin of the scaling law.

  4. On the thermodynamic efficiency of a nickel-based multiferroic thermomagnetic generator: From bulk to atomic scale

    SciTech Connect

    Sandoval, Samuel M. Sepulveda, Abdon E. Keller, Scott M.

    2015-04-28

    A model is developed to correlate the effects of size on the thermodynamic efficiency for a nickel-based multiferroic thermomagnetic generator device. Three existing models are combined in order to estimate this correlation, they are (1) thermodynamic efficiency relations, (2) a model of ferromagnetic transition behavior, and (3) the bond-order length strength correlation. At the smallest size considered, a monolayer of nickel atoms shows a reduction in Curie temperature from its bulk value of T{sub c,Bulk}=630 K to T{sub c,ML}=240 K. This difference is analytically shown to affect the thermodynamic efficiency values when compared to bulk. Various nickel nanofilms are considered as a working body, such that the combined model predicts relative efficiency values that are comparable to the bulk scale, but operating closer to room-temperature when compared to bulk form. This result is unexpected since the absolute efficiency is shown to increase as a function of decreasing size, this discrepancy is explained as a consequence of Curie point suppression. The combined model is also applied to a hypothetical composite made of separated layers of nickel with distinct thicknesses. This composite material is predicted to spread the ferromagnetic transition across a much larger temperature range as compared to bulk nickel, such that this material may be better suited for different applications; for example, as a sensor or thermal switch. Moreover, this combined model is also shown to give a lower-bound estimate for thermodynamic efficiency, since the actual performance depends on material characterizations that have yet to be determined.

  5. Ab initio calculation of the real contact area on the atomic scale

    NASA Astrophysics Data System (ADS)

    Wolloch, M.; Feldbauer, G.; Mohn, P.; Redinger, J.; Vernes, A.

    2015-05-01

    We present an approach to determine the onset of contact between a tip and a surface. The real contact area depending on the distance is calculated using Bader's quantum theory of atoms in molecules. The jump to contact, which is often observed in atomic force microscopy experiments, is used as an indicator for the initial point of contact, which in turn is defined by atomic relaxations and thus without the need of external parameters. Within our approach the contact area is estimated by evaluating the zero flux surfaces between the touching Bader atoms, where the necessary electronic density cutoff for the Bader partitioning is calculated to depend on the initial point of contact. Our proposed approach is therefore completely ab initio and we are able to define and calculate the real area of contact without imposing restrictions or free parameters. As a prototype system we choose a tip made of a ten-atom tungsten pyramid above a moiré layer of graphene on an fcc iridium (111) substrate. We find that the contact area depends exponentially on the effective distance between the tip apex and the surface atom directly below within the atomically relaxed nanosystem.

  6. Characterization of the photocurrents generated by the laser of atomic force microscopes.

    PubMed

    Ji, Yanfeng; Hui, Fei; Shi, Yuanyuan; Iglesias, Vanessa; Lewis, David; Niu, Jiebin; Long, Shibing; Liu, Ming; Hofer, Alexander; Frammelsberger, Werner; Benstetter, Guenther; Scheuermann, Andrew; McIntyre, Paul C; Lanza, Mario

    2016-08-01

    The conductive atomic force microscope (CAFM) has become an essential tool for the nanoscale electronic characterization of many materials and devices. When studying photoactive samples, the laser used by the CAFM to detect the deflection of the cantilever can generate photocurrents that perturb the current signals collected, leading to unreliable characterization. In metal-coated semiconductor samples, this problem is further aggravated, and large currents above the nanometer range can be observed even without the application of any bias. Here we present the first characterization of the photocurrents introduced by the laser of the CAFM, and we quantify the amount of light arriving to the surface of the sample. The mechanisms for current collection when placing the CAFM tip on metal-coated photoactive samples are also analyzed in-depth. Finally, we successfully avoided the laser-induced perturbations using a two pass technique: the first scan collects the topography (laser ON) and the second collects the current (laser OFF). We also demonstrate that CAFMs without a laser (using a tuning fork for detecting the deflection of the tip) do not have this problem.

  7. Generating and characterizing the mechanical properties of cell-derived matrices using atomic force microscopy.

    PubMed

    Tello, Marta; Spenlé, Caroline; Hemmerlé, Joseph; Mercier, Luc; Fabre, Roxane; Allio, Guillaume; Simon-Assmann, Patricia; Goetz, Jacky G

    2016-02-01

    Mechanical interaction between cells and their surrounding extracellular matrix (ECM) controls key processes such as proliferation, differentiation and motility. For many years, two-dimensional (2D) models were used to better understand the interactions between cells and their surrounding ECM. More recently, variation of the mechanical properties of tissues has been reported to play a major role in physiological and pathological scenarios such as cancer progression. The 3D architecture of the ECM finely tunes cellular behavior to perform physiologically relevant tasks. Technical limitations prevented scientists from obtaining accurate assessment of the mechanical properties of physiologically realistic matrices. There is therefore a need for combining the production of high-quality cell-derived 3D matrices (CDMs) and the characterization of their topographical and mechanical properties. Here, we describe methods that allow to accurately measure the young modulus of matrices produced by various cellular types. In the first part, we will describe and review several protocols for generating CDMs matrices from endothelial, epithelial, fibroblastic, muscle and mesenchymal stem cells. We will discuss tools allowing the characterization of the topographical details as well as of the protein content of such CDMs. In a second part, we will report the methodologies that can be used, based on atomic force microscopy, to accurately evaluate the stiffness properties of the CDMs through the quantification of their young modulus. Altogether, such methodologies allow characterizing the stiffness and topography of matrices deposited by the cells, which is key for the understanding of cellular behavior in physiological conditions.

  8. Relevant ion time scales for electron impact processes of atoms in dense plasmas

    SciTech Connect

    Murillo, M.S.

    1997-12-31

    In this paper a new model for treating collisional atomic processes has been presented. This model simultaneously and self-consistently treats electron and ion processes. For transitions frequencies above the ion plasma frequency, it is argued that little ion motion occurs although the interaction is still strong; the ion microfield perturbs the atom. The electron impact processes may still be described by a DSF between levels of the perturbed atoms, suggesting the name Microfield Stochastic Model (MSM) for this method. Future work will be directed towards refining some of the approximations used here for application to realistic systems.

  9. Atomic-scale structure evolution in a quasi-equilibrated electrochemical process of electrode materials for rechargeable batteries.

    PubMed

    Gu, Lin; Xiao, Dongdong; Hu, Yong-Sheng; Li, Hong; Ikuhara, Yuichi

    2015-04-01

    Lithium-ion batteries have proven to be extremely attractive candidates for applications in portable electronics, electric vehicles, and smart grid in terms of energy density, power density, and service life. Further performance optimization to satisfy ever-increasing demands on energy storage of such applications is highly desired. In most of cases, the kinetics and stability of electrode materials are strongly correlated to the transport and storage behaviors of lithium ions in the lattice of the host. Therefore, information about structural evolution of electrode materials at an atomic scale is always helpful to explain the electrochemical performances of batteries at a macroscale. The annular-bright-field (ABF) imaging in aberration-corrected scanning transmission electron microscopy (STEM) allows simultaneous imaging of light and heavy elements, providing an unprecedented opportunity to probe the nearly equilibrated local structure of electrode materials after electrochemical cycling at atomic resolution. Recent progress toward unraveling the atomic-scale structure of selected electrode materials with different charge and/or discharge state to extend the current understanding of electrochemical reaction mechanism with the ABF and high angle annular dark field STEM imaging is presented here. Future research on the relationship between atomic-level structure evolution and microscopic reaction mechanisms of electrode materials for rechargeable batteries is envisaged.

  10. A Multi-Scale Approach for fracture characterization

    NASA Astrophysics Data System (ADS)

    Collombin, Maxime; Derron, Marc-Henri; Sartori, Mario; Jaboyedoff, Michel; Matasci, Battista; Humair, Florian

    2016-04-01

    The study of fractured reservoirs is of primary importance for hydrocarbons, water and geothermal exploration. The investigation of natural fracture networks affecting potential reservoir is a key point in the present field of research since fracturing may constitute preferential flow paths for fluids consequently to an increase of the secondary permeability. Performed in the context of a geothermal project in the Western Alps of Switzerland, the present work focuses on the characterization of the fracturing pattern in order to better understand water circulations affecting a gneissic geology (tectonic unit of the "Aiguilles Rouges Massif"). The fracturing interpretation is here mainly based on a terrestrial LiDAR survey of outcrops close to (future) production wells as well as on discrete fracture network (DFN) modelling. The different sets of fractures are characterized in terms of orientation, spacing and trace length. In addition, traditional field survey observations and measurements from outcrops allow documenting the fracture aperture, types of fillings and the evidences of past and present-day fluid circulations. Fracturing patterns from outcrops and LIDAR analysis are then compared to regional structures observed on a DEM. Main objectives of this study are: (1) to compare and check the consistence of various sets of fracturing data, acquired by various methods at different scales; (2) to develop the most representative fracture model (DFN), taking into account these datasets. Once a DFN model established, each of the different fracture sets will be associated with permeability values in order to get a preliminary hydrodynamic model that will be confronted to borehole tests data and eventually used as inputs for flow simulation. Keywords: Fracturing analysis, LiDAR, borehole, Discrete Fracture Network, Flow simulation

  11. Metrological characterization of custom-designed 894.6 nm VCSELs for miniature atomic clocks.

    PubMed

    Gruet, F; Al-Samaneh, A; Kroemer, E; Bimboes, L; Miletic, D; Affolderbach, C; Wahl, D; Boudot, R; Mileti, G; Michalzik, R

    2013-03-11

    We report on the characterization and validation of custom-designed 894.6 nm vertical-cavity surface-emitting lasers (VCSELs), for use in miniature Cs atomic clocks based on coherent population trapping (CPT). The laser relative intensity noise (RIN) is measured to be 1 × 10(-11) Hz(-1) at 10 Hz Fourier frequency, for a laser power of 700 μW. The VCSEL frequency noise is 10(13) · f(-1) Hz(2)/Hz in the 10 Hz < f < 10(5) Hz range, which is in good agreement with the VCSEL’s measured fractional frequency instability (Allan deviation) of ≈ 1 × 10(-8) at 1 s, and also is consistent with the VCSEL’s typical optical linewidth of 20-25 MHz. The VCSEL bias current can be directly modulated at 4.596 GHz with a microwave power of -6 to +6 dBm to generate optical sidebands for CPT excitation. With such a VCSEL, a 1.04 kHz linewidth CPT clock resonance signal is detected in a microfabricated Cs cell filled with Ne buffer gas. These results are compatible with state-of-the-art CPT-based miniature atomic clocks exhibiting a short-term frequency instability of 2-3 × 10(-11) at τ = 1 s and few 10(-12) at τ = 10(4) s integration time..

  12. Electrical characterization of HgTe nanowires using conductive atomic force microscopy

    SciTech Connect

    Gundersen, P.; Kongshaug, K. O.; Selvig, E.; Haakenaasen, R.

    2010-12-01

    Self-organized HgTe nanowires grown by molecular beam epitaxy (MBE) have been characterized using conductive atomic force microscopy. As HgTe will degrade or evaporate at normal baking temperatures for electron beam lithography (EBL) resists, an alternative method was developed. Using low temperature optical lithography processes, large Au contacts were deposited on a sample covered with randomly oriented, lateral HgTe nanowires. Nanowires partly covered by the large electrodes were identified with a scanning electron microscope and then localized in the atomic force microscope (AFM). The conductive tip of the AFM was then used as a movable electrode to measure current-voltage curves at several locations on HgTe nanowires. The measurements revealed that polycrystalline nanowires had diffusive electron transport, with resistivities two orders of magnitude larger than that of an MBE-grown HgTe film. The difference can be explained by scattering at the rough surface walls and at the grain boundaries in the wires. The method can be a solution when EBL is not available or requires too high temperature, or when measurements at several positions along a wire are required.

  13. Development and Optimization of Dynamic Atomic Force Microscopy Techniques with Applications in Soft Matter Characterization

    NASA Astrophysics Data System (ADS)

    Eslami, Babak

    The overall goals of this project are (i) to improve the current dynamic modes of atomic force microscopy (AFM) with the focus of multifrequency AFM measurements on soft matters in ambient air and liquid environments and (ii) to develop a new methodology for mechanically characterizing the subsurface of soft samples, allowing users to gradually, controllably and reversibly reveal features that are buried under the surface. This dissertation includes a wide range of studies on multifrequency atomic force microscopy. Firstly, the imaging parameters (drive amplitude and frequency) of each eigenmode is studied, optimized based on the observables. Secondly, a new mutltifrequency AFM technique with capability of imaging subsurface features has been developed and verified through experiments. Based on the first goal of the project, an experimental protocol to select excitation frequency in air for single tapping mode and bimodal AFM are provided. Additionally, a rigorous guideline for the selection of drive frequency in ambient air, liquid environment based on the energy quantities and slope of the cantilever's phase response is established. Finally, an advantage of using higher and stiffer eigenmodes for imaging soft matters has been proposed and verified experimentally. By this technique, subsurface imaging capabilities of AFM are expanded.

  14. Atomic-scale imaging and electronic structure determination of catalytic sites on Pd/Cu near surface alloys

    SciTech Connect

    Tierney, H.L.; Baber, A.E.; Sykes, E.C.H.

    2009-04-15

    Water-gas shift chemistry provides a useful method for producing hydrogen from coal; however, fuel cell applications demand that this hydrogen be free of impurities. Due to their unique properties, Pd/Cu alloys represent an import class of materials used for H purification membranes and also serve as the active metals in many heterogeneous catalysts. Little is known about how Pd and Cu interact electronically in these mixed systems and there is debate in the literature over the direction of charge transfer between the two species. This study used the differential conductance (dI/dV) spectroscopy capabilities of a low-temperature scanning tunneling microscope (STM) to investigate the atomic-scale electronic structure of Pd/Cu surface alloys. dI/dV spectroscopy gives a direct measure of the local density of states of surface sites with subnanometer precision. Results from this work demonstrate that individual, isolated Pd atoms in a Cu lattice are almost electronically identical to their host atoms. Over an energy range that spans 1 eV on either side of the Fermi level, the only significant electronic difference between isolated Pd and their host Cu atoms is that Pd atoms have a very slightly depleted electron density in the region of the Cu surface state maximum.

  15. Determining the quantum-coherent to semiclassical transition in atomic-scale quasi-one-dimensional metals

    NASA Astrophysics Data System (ADS)

    Weber, Bent; Simmons, Michelle Y.

    2016-08-01

    Atomic-scale silicon wires, patterned by scanning tunneling microscopy (STM) and degenerately doped with phosphorus (P), have attracted significant interest owing to their exceptionally low resistivity and semiclassical Ohmic conduction at temperatures as low as T =4.2 K . Here, we investigate the transition from semiclassical diffusive to quantum-coherent conduction in a 4.6 nm wide wire as we decrease the measurement temperature. By analyzing the temperature dependence of universal conductance fluctuations (UCFs) and one-dimensional (1D) weak localization (WL)—fundamental manifestations of quantum-coherent transport in quasi-1D metals—we show that transport evolves from quantum coherent to semiclassical at T ˜4 K . Remarkably, our study confirms that universal concepts of mesoscopic physics such as UCF and 1D WL retain their validity in quasi-1D metallic conductors down to the atomic scale.

  16. Atomic-Scale Surface Local Structure of TiO2 and Its Influence on the Water Photooxidation Process.

    PubMed

    Imanishi, Akihito; Fukui, Ken-Ichi

    2014-06-19

    The water photooxidation reaction on TiO2 and related metal oxides has been attracting strong attention from the point of view of solar water splitting. The water photooxidation reaction (i.e., oxygen evolution reaction) accompanies three other kinds of side reactions (photoluminescence (PL), surface roughening, and nonradiative recombination). These reactions are competitive with each other, and the ratio of their quantum efficiencies strongly depends on the atomic-scale surface local structure. This Perspective focuses on the atomic-scale surface local structure dependence of those four kinds of competitive reactions on a TiO2 (rutile) single-crystal electrode on which not only a terrace structure but also step structures were strictly controlled. The experimental results are discussed based on the reaction model of water photooxidation that we previously proposed. The photocatalytic activity of the TiO2 surface roughened by the photoinduced roughening process is also focused on.

  17. Atomic level characterization of the morphology of phases in Chromindur magnetic alloys

    SciTech Connect

    Miller, M.K. ); Camus, P.P . Applied Superconductivity Center); Hetherington, M.G. . Dept. of Materials)

    1991-01-01

    The atom probe field ion microscope has been used to characterize the morphology and determine the compositions of the iron-rich {alpha} and chromium-enriched {alpha}{prime} phases produced during isothermal and step cooled heat treatments in a Chromindur 2 ductile permanent magnet alloy. The good magnetic properties of this material are due to a combination of the composition of the two phases and the isolated nature and size of the ferromagnetic {alpha} phase. The morphology of the {alpha} phase is produced as a result of the shape of the miscibility gap and the step-cooled heat treatment and is distinctly different from that formed during isothermal heat treatments. 6 refs., 3 figs., 4 tabs.

  18. Characterization of Surface Acoustic Wave Nebulization: Atomization dynamics and resulting droplet size distribution

    NASA Astrophysics Data System (ADS)

    Clark, Alicia; Aliseda, Alberto; Heron, Scott; Huang, Yue; Goodlett, David

    2012-11-01

    High-speed imaging and Phase Doppler Particle Analyzer (PDPA) measurements are used to characterize the size and velocity distributions of micron-sized droplets produced by a surface acoustic wave (SAW) microelectronic nebulizer. The effects of drop composition, electric field amplitude and pulsation frequency, and initial drop volume have been experimentally studied. We observe that the droplets created in pure water are smaller, ~2 μm, and the plume more concentrated near the nebulizer, with small second probability peak for large diameters, ~100 μm. Pure methanol droplets have larger diameters, ~ 5 μm, and lower volume concentration in the nebulizer plume, as corresponds to less efficient atomization process. The influence of fluid viscosity and surface tension will be discussed. Measurements of the velocity distribution show a strong dependency with excitation amplitude and duty factor.

  19. Characterization of atomic and molecular impurity sources and transport at the tokamak edge

    SciTech Connect

    Klepper, C.C.; Hogan, J.T.; Hess, W.R.; Guilhem, D.

    1993-12-31

    The characterization of impurity sources in the tokamak edge is challenging because of the highly localized nature of impurity generation. Detailed, spatially resolved, diagnostic information is needed, and three-dimensional (3-D) modeling is required for interpretation. There is also a need for a more extensive atomic and molecular data base for the conditions encountered in this region. The availability of new measurements of photon efficiencies for some relevant hydrocarbon molecules for plasma conditions typical for the tokamak edge and the development of a 3-D Monte Carlo impurities code have enabled the successful modeling of spatially resolved measurements in the vicinity of the pump limiter neutralizer plate and near the inner wall of Tore Supra.

  20. Micro- and nano-scale characterization to study the thermal degradation of cement-based materials

    SciTech Connect

    Lim, Seungmin Mondal, Paramita

    2014-06-01

    The degradation of hydration products of cement is known to cause changes in the micro- and nano-structure, which ultimately drive thermo-mechanical degradation of cement-based composite materials at elevated temperatures. However, a detailed characterization of these changes is still incomplete. This paper presents results of an extensive experimental study carried out to investigate micro- and nano-structural changes that occur due to exposure of cement paste to high temperatures. Following heat treatment of cement paste up to 1000 °C, damage states were studied by compressive strength test, thermogravimetric analysis (TGA), scanning electron microscopy (SEM) atomic force microscopy (AFM) and AFM image analysis. Using experimental results and research from existing literature, new degradation processes that drive the loss of mechanical properties of cement paste are proposed. The development of micro-cracks at the interface between unhydrated cement particles and paste matrix, a change in C–S–H nano-structure and shrinkage of C–S–H, are considered as important factors that cause the thermal degradation of cement paste. - Highlights: • The thermal degradation of hydration products of cement is characterized at micro- and nano-scale using scanning electron microscopy (SEM) and atomic force microscopy (AFM). • The interface between unhydrated cement particles and the paste matrix is considered the origin of micro-cracks. • When cement paste is exposed to temperatures above 300 ºC, the nano-structure of C-S-H becomes a more loosely packed globular structure, which could be indicative of C-S-H shrinkage.

  1. Atomic-scale insight into the formation, mobility and reaction of Ullmann coupling intermediates.

    PubMed

    Lewis, Emily A; Murphy, Colin J; Liriano, Melissa L; Sykes, E Charles H

    2014-01-28

    The Ullmann reaction of bromobenzene, the simplest coupling reagent, to form biphenyl on a Cu surface proceeds via a highly mobile organometallic intermediate in which two phenyl groups extract and bind a single surface Cu atom.

  2. Counter-intuitive experimental evidence on the initiation of radical crack in ceramic thin films at the atomic scale

    SciTech Connect

    Zhuang, Chunqiang Li, Zhipeng; Lin, Songsheng

    2015-10-15

    The basic issue related to radial crack in ceramic thin films has received considerable attention due to the fact that the radial crack plays an important role in evaluating the toughness properties of ceramic materials. In this work, an atomic-scale new experimental evidence is clearly presented to reveal the counter-intuitive initiation, the nucleation and the propagation mechanism of the radial crack in Al-Cr-N ceramic thin films.

  3. Atomic-scale observation of parallel development of super elasticity and reversible plasticity in GaAs nanowires

    SciTech Connect

    Bao, Peite; Du, Sichao; Zheng, Rongkun; Wang, Yanbo; Liao, Xiaozhou; Cui, Xiangyuan; Yen, Hung-Wei; Kong Yeoh, Wai; Ringer, Simon P.; Gao, Qiang; Hoe Tan, H.; Jagadish, Chennupati; Liu, Hongwei; Zou, Jin

    2014-01-13

    We report the atomic-scale observation of parallel development of super elasticity and reversible dislocation-based plasticity from an early stage of bending deformation until fracture in GaAs nanowires. While this phenomenon is in sharp contrast to the textbook knowledge, it is expected to occur widely in nanostructures. This work indicates that the super recoverable deformation in nanomaterials is not simple elastic or reversible plastic deformation in nature, but the coupling of both.

  4. Single-mode vertical-cavity surface emitting lasers for {sup 87}Rb-based chip-scale atomic clock

    SciTech Connect

    Derebezov, I. A. Haisler, V. A.; Bakarov, A. K.; Kalagin, A. K.; Toropov, A. I.; Kachanova, M. M.; Gavrilova, T. A.; Semenova, O. I.; Tretyakov, D. B.; Beterov, I. I.; Entin, V. M.; Ryabtsev, I. I.

    2010-11-15

    The results of numerical simulation and study of lasing characteristics of semiconductor verticalcavity surface-emitting lasers based on Al{sub x}Ga{sub 1-x}As alloys are presented. Lasers exhibit stable single-mode lasing at a wavelength of 795 nm at low operating currents {approx}1.5 mA and an output power of 350 {mu}W, which offers prospects of their applications in next-generation chip-scale atomic clocks

  5. Aeroacoustic characterization of scaled canonical nose landing gear configurations

    NASA Astrophysics Data System (ADS)

    Zawodny, Nikolas S.

    Aircraft noise is a critical issue in the commercial airline industry. Airframe noise is a subcomponent of aircraft noise and is generally dominant over jet engine noise during approach conditions, which can lead to high community impact. Landing gears have been identified as major components of airframe noise during landing configurations for commercial aircraft. They are perhaps the least understood contributors to airframe noise due to complex flow patterns associated with intricate gear component geometries. Nose landing gear in particular have received much attention in recent years, exhibiting acoustic signatures on the order of the main landing gear assembly of an aircraft, while simultaneously being more amenable to scaled wind tunnel testing. In order to characterize the acoustic signature of a complex geometry such as a nose landing gear, it is important to isolate, study, and understand the acoustic contributions of individual component geometries. The purpose of this dissertation is to develop a correlation between the complex flow field nature and far-field acoustic signature of a nose landing gear sub-system. The model under investigation is a 1/2-scale shock-strut cylinder coupled with an adjustable torque link apparatus. This geometry was chosen due to its fundamental importance and implementation across a wide span of commercial aircraft. The fluid dynamic (surface pressure and stereoscopic particle image velocimety) and aeroacoustic (far-field microphone and phased array) experiments were performed in the University of Florida Aeroacoustic Flow Facility. The experimental data compare favorably with the results of a numerical simulation using PowerFLOW, a lattice-Boltzmann solver developed by the Exa Corporation. The far-field acoustic results of this dissertation have shown non-uniform scaling behavior as a function of frequency for the different model configurations tested. For frequencies that appropriately satisfied the condition of acoustic

  6. Characterization of Residential Scale Biofuel Boilers and Fuels

    NASA Astrophysics Data System (ADS)

    Chandrasekaran, Sriraam R.

    The objectives of this study were to: 1) characterize commercially available wood pellets and wood chips for basic properties such as calorific, ash, moisture contents; 2) analyze elements and ions and other possible contamination during the pellet manufacturing processes; 3) characterize the chemical and thermo-chemical property of grass pellets for their combustion potential; 4) characterize the emissions from 6 different residential scale boiler/furnace appliances burning grass and wood pellets; 5) characterize the emitted particulate matter for toxic and marker species with respect to combustion appliance and combustion conditions; and 6) determine the effects of the biomass fuel properties of 5 different grass pellets on particulate and gaseous emissions from a single type of boiler. The results from characterization of wood pellets and chips indicated that the wood pellet samples generally meet the quality standards. However, there are some samples that would fail the ash content requirements. Only the German standards have extensive trace element limits. Most of the samples would meet these standards, but some samples failed to meet these standards based on their lead, arsenic, cadmium, and copper concentrations. It is likely that inclusion of extraneous materials such as painted or pressure treated lumber led to the observed high concentrations. Given increasing use of pellets and chips as a renewable fuel, standards for the elemental composition of commercial wood pellets and chips are needed in United States to avoid the inclusion of extraneous materials. Such standards would reduce the environmental impact of toxic species that would be released when the wood is burned. Grass pellets were characterized for chemical and thermochemical properties. Switch grass pellets were studied for it thermal degradation process under inert and oxidizing atmosphere using TGA. The thermal degradation of grass pellet measured the activation energy and pre

  7. Mechanistic study of dielectric chemical mechanical polishing by spectral and scaling analysis of atomic force microscope images

    SciTech Connect

    Verhoff, M.L.

    1999-12-22

    Thermal oxide and PETEOS oxide surfaces, polished on an IPEC 472 with different combinations of polish pad, slurry, and polishing conditions, were studied with ex situ atomic force microscopy. The post polish surfaces were analyzed qualitatively by visual inspection and quantitatively by spectral and scaling analyses. Spectral and scaling analyses gave consistent interpretations of morphology evolution. Polishing with either a fixed abrasive pad or alumina-based slurry occurred via a mechanism for which asperities are removed and recesses are filled. A sputtering-type mechanism may contribute to material removal when polishing with silica- or ceria-based slurries.

  8. Atomic-scale control of TiO6 octahedra through solution chemistry towards giant dielectric response

    PubMed Central

    Hu, Wanbiao; Li, Liping; Li, Guangshe; Liu, Yun; Withers, Ray L.

    2014-01-01

    The structures of many important functional oxides contain networks of metal-oxygen polyhedral units i.e. MOn. The correlation between the configurations and connectivities of these MOn to properties is essentially important to be well established to conduct the design, synthesis and application of new MOn-based functional materials. In this paper, we report on an atomic-scale solution-chemistry approach that for the first time enables TiO6 octahedral network control starting from metastable brookite TiO2 through simultaneously tuning pH values and interfering ions (Fe3+, Sc3+, and Sm3+). The relationship between solution chemistry and the resultant configuration/connectivity of TiO6 octahedra in TiO2 and lepidocrocite titanate is mapped out. Apart from differing crystalline phases and morphologies, atomic-scale TiO6 octahedral control also endows numerous defect dipoles for giant dielectric responses. The structural and property evolutions are well interpreted by the associated H+/OH− species in solution and/or defect states associated with Fe3+ occupation within TiO6 octahedra. This work therefore provides fundamental new insights into controlling TiO6 octahedral arrangement essential for atomic-scale structure-property design. PMID:25301286

  9. Small-Scale Mechanical Characterization of Space-Exposed Fluorinated Ethylene Propylene Recovered from the Hubble Space Telescope

    NASA Technical Reports Server (NTRS)

    Jones, J. S.; Sharon, J. A.; Mohammed, J.; Hemker, K. J.

    2012-01-01

    Multi-layer insulation panels from the Hubble Space Telescope have been recovered after 19.1 years of on-orbit service and micro-tensile experiments have been performed to characterize the effect of space exposure on the mechanical response of the outermost layer. This outer layer, 127 m thick fluorinated ethylene propylene with a 100 nm thick vapor deposited aluminum reflective coating, maintained significant tensile ductility but exhibited a degradation of strength that scales with severity of space exposure. This change in properties is attributed to damage from incident solar flux, atomic oxygen damage, and thermal cycling.

  10. Origin of the catalytic activity of face-centered-cubic ruthenium nanoparticles determined from an atomic-scale structure.

    PubMed

    Kumara, L S R; Sakata, Osami; Kohara, Shinji; Yang, Anli; Song, Chulho; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-11-09

    The 3-dimensional (3D) atomic-scale structure of newly discovered face-centered cubic (fcc) and conventional hexagonal close packed (hcp) type ruthenium (Ru) nanoparticles (NPs) of 2.2 to 5.4 nm diameter were studied using X-ray pair distribution function (PDF) analysis and reverse Monte Carlo (RMC) modeling. Atomic PDF based high-energy X-ray diffraction measurements show highly diffuse X-ray diffraction patterns for fcc- and hcp-type Ru NPs. We here report the atomic-scale structure of Ru NPs in terms of the total structure factor and Fourier-transformed PDF. It is found that the respective NPs have substantial structural disorder over short- to medium-range order atomic distances from the PDF analysis. The first-nearest-neighbor peak analyses show a significant size dependence for the fcc-type Ru NPs demonstrating the increase in the peak height due to an increase in the number density as a function of particle size. The bond angle and coordination number (CN) distribution for the RMC-simulated fcc- and hcp-type Ru NP models indicated inherited structural features from their bulk counterparts. The CN analysis of the whole NP and surface of each RMC model of Ru NPs show the low activation energy packing sites on the fcc-type Ru NP surface atoms. Finally, our newly defined order parameters for RMC simulated Ru NP models suggested that the enhancement of the CO oxidation activity of fcc-type NPs was due to a decrease in the close packing ordering that resulted from the increased NP size. These structural findings could be positively supported for synthesized low-cost and high performance nano-sized catalysts and have potential application in fuel-cell systems and organic synthesis.

  11. Thermochemical nanolithography fabrication and atomic force microscopy characterization of functional nanostructures

    NASA Astrophysics Data System (ADS)

    Wang, Debin

    This thesis presents the development of a novel atomic force microscope (AFM) based nanofabrication technique termed as thermochemical nanolithography (TCNL). TCNL uses a resistively heated AFM cantilever to thermally activate chemical reactions on a surface with nanometer resolution. This technique can be used for fabrication of functional nanostructures that are appealing for various applications in nanofluidics, nanoelectronics, nanophotonics, and biosensing devices. This thesis research is focused on three main objectives. The first objective is to study the fundamentals of TCNL writing aspects. We have conducted a systematic study of the heat transfer mechanism using finite element analysis modeling, Raman spectroscopy, and local glass transition measurement. In addition, based on thermal kinetics analysis, we have identified several key factors to achieve high resolution fabrication of nanostructures during the TCNL writing process. The second objective is to demonstrate the use of TCNL on a variety of systems and thermochemical reactions. We show that TCNL can be employed to (1) modify the wettability of a polymer surface at the nanoscale, (2) fabricate nanoscale templates on polymer films for assembling nano-objects, such as proteins and DNA, (3) fabricate conjugated polymer semiconducting nanowires, and (4) reduce graphene oxide with nanometer resolution. The last objective is to characterize the TCNL nanostructures using AFM based methods, such as friction force microscopy, phase imaging, electric force microscopy, and conductive AFM. We show that they are useful for in situ characterization of nanostructures, which is particularly challenging for conventional macroscopic analytical tools, such as Raman spectroscopy, IR spectroscopy, and fluorescence microscopy.

  12. Transformation twinning of Ni-Mn-Ga characterized with temperature-controlled atomic force microscopy.

    PubMed

    Reinhold, Matthew; Watson, Chad; Knowlton, William B; Müllner, Peter

    2010-06-01

    The magnetomechanical properties of ferromagnetic shape memory alloy Ni-Mn-Ga single crystals depend strongly on the twin microstructure, which can be modified through thermomagnetomechanical training. Atomic force microscopy (AFM) and magnetic force microscopy (MFM) were used to characterize the evolution of twin microstructures during thermomechanical training of a Ni-Mn-Ga single crystal. Experiments were performed in the martensite phase at 25 degrees C and in the austenite phase at 55 degrees C. Two distinct twinning surface reliefs were observed at room temperature. At elevated temperature (55 degrees C), the surface relief of one twinning mode disappeared while the other relief remained unchanged. When cooled back to 25 degrees C, the twin surface relief recovered. The relief persisting at elevated temperature specifies the positions of twin boundaries that were present when the sample was polished prior to surface characterization. AFM and MFM following thermomechanical treatment provide a nondestructive method to identify the crystallographic orientation of each twin and of each twin boundary plane. Temperature dependent AFM and MFM experiments reveal the twinning history thereby establishing the technique as a unique predictive tool for revealing the path of the martensitic and reverse transformations of magnetic shape memory alloys.

  13. Characterizing entanglement of an artificial atom and a cavity cat state with Bell's inequality

    PubMed Central

    Vlastakis, Brian; Petrenko, Andrei; Ofek, Nissim; Sun, Luyan; Leghtas, Zaki; Sliwa, Katrina; Liu, Yehan; Hatridge, Michael; Blumoff, Jacob; Frunzio, Luigi; Mirrahimi, Mazyar; Jiang, Liang; Devoret, M. H.; Schoelkopf, R. J.

    2015-01-01

    The Schrodinger's cat thought experiment highlights the counterintuitive concept of entanglement in macroscopically distinguishable systems. The hallmark of entanglement is the detection of strong correlations between systems, most starkly demonstrated by the violation of a Bell inequality. No violation of a Bell inequality has been observed for a system entangled with a superposition of coherent states, known as a cat state. Here we use the Clauser–Horne–Shimony–Holt formulation of a Bell test to characterize entanglement between an artificial atom and a cat state, or a Bell-cat. Using superconducting circuits with high-fidelity measurements and real-time feedback, we detect correlations that surpass the classical maximum of the Bell inequality. We investigate the influence of decoherence with states up to 16 photons in size and characterize the system by introducing joint Wigner tomography. Such techniques demonstrate that information stored in superpositions of coherent states can be extracted efficiently, a crucial requirement for quantum computing with resonators. PMID:26611724

  14. Structural and chemical characterization of novel NixZn1-xGa2O4 nanocatalysts at atomic resolution

    NASA Astrophysics Data System (ADS)

    Xu, Qian; Wu, Zhaochun; Hong, Jinhua; Chang, Xiaofeng; Li, Xueji; Yan, Shicheng; Wang, Peng

    2015-10-01

    NixZn1-xGa2O4 has already been demonstrated as a noteworthy example of potentially useful catalytic properties such as NOx reduction. In our previous work, it was interesting to find out that the operating temperature of NiGa2O4 catalyst in NOx reduction can be tuned by simple chemical substitution of Ni2+ by Zn2+. It is believed that the mechanism behind such stoichiometry-dependence on operating temperature should be strongly correlated with microstructure, surface morphology as well as the local composition of the nanocatalysts. In the present investigation, NixZn1-xGa2O4 solid solution was synthesized via a hydrothermal ion-exchange reaction, using NaGaO2 and the corresponding acetic salts as the starting materials. By means of a state-of-the-art aberration corrected STEM and high resolution TEM, the structural and chemical characterization at the atomic scale on the NixZn1-xGa2O4 nanocatalyst was carried out, including the crystal structure, size, morphology, surface structure and local composition. It is found that the catalyst was solid solution and most possible exposed facets may be (1 1 1).

  15. Exploring electron beam induced heat and mass transport at the atomic scale

    NASA Astrophysics Data System (ADS)

    Kisielowski, Christian

    2011-03-01

    In recent years the performance of mid-voltage electron microscopes was significantly boosted to reach deep sub-Ångstrom resolution around 0.5 Å at 300 kV in broad beam (TEM) and focused probe (STEM) modes. Atomic resolution microscopy at voltages as low as 50 kV (and possibly below) was fostered. As a result the detection of single atoms across the Periodic Table of Elements is now possible even if light atoms are considered. After decades of striving for resolution enhancement, electron microscopy has now reached a limit that is given at a fundamental level by the Coulomb scattering process itself and by beam-sample interactions, which set a maximum dose limit that can be easily reached for soft and hard materials with the developed high-brightness electron guns. Consequently, new frontiers for electron microscopy emerge and this contribution addresses dynamic processes at the single atom level that can now be captured in time series of images at frequencies below 1 Hz reaching towards kHz. In this frequency range much of the observed atom dynamics is electron beam induced and the control of beam-sample interaction imposes constraints as well as opportunities. In this contribution it is shown that it seems feasible to exploit beam sample interactions to gain better insight into heat and mass transport in soft and hard matter at atomic resolution. This work was supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

  16. Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

    SciTech Connect

    Bertolus, Marjorie; Krack, Matthias; Freyss, Michel; Devanathan, Ram

    2015-10-13

    Multiscale approaches are developed to build more physically based kinetic and mechanical mesoscale models to enhance the predictive capability of fuel performance codes and increase the efficiency of the development of the safer and more innovative nuclear materials needed in the future. Atomic scale methods, and in particular electronic structure and empirical potential methods, form the basis of this multiscale approach. It is therefore essential to know the accuracy of the results computed at this scale if we want to feed them into higher scale models. We focus here on the assessment of the description of interatomic interactions in uranium dioxide using on the one hand electronic structure methods, in particular in the density functional theory (DFT) framework and on the other hand empirical potential methods. These two types of methods are complementary, the former enabling to get results from a minimal amount of input data and further insight into the electronic and magnetic properties, while the latter are irreplaceable for studies where a large number of atoms needs to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed to higher scale models. We limit ourselves to uranium dioxide.

  17. Atomic-scale electronic structure of the cuprate d-symmetry form factor density wave state

    SciTech Connect

    M. H. Hamidian; Kim, Chung Koo; Edkins, S. D.; Davis, J. C.; Mackenzie, A. P.; Eisaki, H.; Uchida, S.; Lawler, M. J.; Kim, E. -A.; Sachdev, S.; Fujita, K.

    2015-10-26

    Research on high-temperature superconducting cuprates is at present focused on identifying the relationship between the classic ‘pseudogap’ phenomenon1, 2 and the more recently investigated density wave state3–13. This state is generally characterized by a wavevector Q parallel to the planar Cu–O–Cu bonds 4–13 along with a predominantly d-symmetry form factor 14–17 (dFF-DW). To identify the microscopic mechanism giving rise to this state 18–30, one must identify the momentum-space states contributing to the dFF-DW spectral weight, determine their particle–hole phase relationship about the Fermi energy, establish whether they exhibit a characteristic energy gap, and understand the evolution of all these phenomena throughout the phase diagram. Here we use energy-resolved sublattice visualization14 of electronic structure and reveal that the characteristic energy of the dFF-DW modulations is actually the ‘pseudogap’ energy Δ1. Moreover, we demonstrate that the dFF-DW modulations at E = –Δ1 (filled states) occur with relative phase π compared to those at E = Δ1 (empty states). Lastly, we show that the conventionally defined dFF-DW Q corresponds to scattering between the ‘hot frontier’ regions of momentum-space beyond which Bogoliubov quasiparticles cease to exist30–32. These data indicate that the cuprate dFF-DW state involves particle–hole interactions focused at the pseudogap energy scale and between the four pairs of ‘hot frontier’ regions in momentum space where the pseudogap opens.

  18. Atomic-scale electronic structure of the cuprate d-symmetry form factor density wave state

    DOE PAGES

    M. H. Hamidian; Kim, Chung Koo; Edkins, S. D.; ...

    2015-10-26

    Research on high-temperature superconducting cuprates is at present focused on identifying the relationship between the classic ‘pseudogap’ phenomenon1, 2 and the more recently investigated density wave state3–13. This state is generally characterized by a wavevector Q parallel to the planar Cu–O–Cu bonds 4–13 along with a predominantly d-symmetry form factor 14–17 (dFF-DW). To identify the microscopic mechanism giving rise to this state 18–30, one must identify the momentum-space states contributing to the dFF-DW spectral weight, determine their particle–hole phase relationship about the Fermi energy, establish whether they exhibit a characteristic energy gap, and understand the evolution of all these phenomenamore » throughout the phase diagram. Here we use energy-resolved sublattice visualization14 of electronic structure and reveal that the characteristic energy of the dFF-DW modulations is actually the ‘pseudogap’ energy Δ1. Moreover, we demonstrate that the dFF-DW modulations at E = –Δ1 (filled states) occur with relative phase π compared to those at E = Δ1 (empty states). Lastly, we show that the conventionally defined dFF-DW Q corresponds to scattering between the ‘hot frontier’ regions of momentum-space beyond which Bogoliubov quasiparticles cease to exist30–32. These data indicate that the cuprate dFF-DW state involves particle–hole interactions focused at the pseudogap energy scale and between the four pairs of ‘hot frontier’ regions in momentum space where the pseudogap opens.« less

  19. Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: Effects of particle surface disorder

    SciTech Connect

    Briggs, Beverly D.; Bedford, Nicholas M.; Seifert, Soenke; Koerner, Hilmar; Ramezani-Dakhel, Hadi; Heinz, Hendrik; Naik, Rajesh R.; Frenkel, Anatoly I.; Knecht, Marc R.

    2015-07-23

    C–C coupling reactions are of great importance in the synthesis of numerous organic compounds, where Pd nanoparticle catalyzed systems represent new materials to efficiently drive these reactions. Despite their pervasive utility, the catalytic mechanism of these particle-based reactions remains highly contested. Herein we present evidence of an atom leaching mechanism for Stille coupling under aqueous conditions using peptide-capped Pd nanoparticles. EXAFS analysis revealed Pd coordination changes in the nanoparticle consistent with Pd atom abstraction, where sizing analysis by SAXS confirmed particle size changes associated with a leaching process. It is likely that recently discovered highly disordered surface Pd atoms are the favored catalytic active sites and are leached during oxidative addition, resulting in smaller particles. Thus, probing the mechanism of nanoparticle-driven C–C coupling reactions through structural analyses provides fundamental information concerning these active sites and their reactivity at the atomic-scale, which can be used to improve catalytic performance to meet important sustainability goals.

  20. Development of laser-plasma diagnostics using ultrafast atomic-scale dynamics. 96-ERD-046 final report

    SciTech Connect

    Bolton, P.R.; Kulander, K.C.; Boreham, B.W.

    1997-03-01

    Ultrashort laser pulse systems allow examination of intense, ultrafast laser-plasma interactions. More specifically, intense laser irradiation can induce short xuv/x-ray bursts from the surface of condensed phase targets. Ultrafast xuv/x-ray detection is needed to understand laser-plasma interactions in this dynamic regime. Support of the Stockpile Stewardship and Management Program requires this critical understanding. Our effort here has been to extend understanding of atomic-scale dynamics in such environments with the goal of developing next generation ultrafast xuv/x-ray diagnostics where the sensors will be the atoms and ions themselves and the time resolution will approach that of the induced atomic transitions ({approx} a few femtoseconds). Pivotal contributions to the rapidly developing field of highly nonperturbative interactions of ultrashort pulse lasers with atoms/ions have been made at this laboratory. In the visible/infrared wavelength regions the temporal and spectral content of ultrashort laser pulses are now reliably monitored within a single pulse using frequency resolved optical gating (FROG) which is based on rapid nonlinear optical processes such as the Kerr effect. New applications of this basic concept are still being developed. Corresponding detection for the xuv/x-ray wavelengths does not exist and is urgently needed in many laboratory programs. The FROG technique cannot be applied in the xuv/x-ray region. Current x-ray streak camera technology is limited to {approx}0.5 picosecond resolution.

  1. Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: Effects of particle surface disorder

    DOE PAGES

    Briggs, Beverly D.; Bedford, Nicholas M.; Seifert, Soenke; ...

    2015-07-23

    C–C coupling reactions are of great importance in the synthesis of numerous organic compounds, where Pd nanoparticle catalyzed systems represent new materials to efficiently drive these reactions. Despite their pervasive utility, the catalytic mechanism of these particle-based reactions remains highly contested. Herein we present evidence of an atom leaching mechanism for Stille coupling under aqueous conditions using peptide-capped Pd nanoparticles. EXAFS analysis revealed Pd coordination changes in the nanoparticle consistent with Pd atom abstraction, where sizing analysis by SAXS confirmed particle size changes associated with a leaching process. It is likely that recently discovered highly disordered surface Pd atoms aremore » the favored catalytic active sites and are leached during oxidative addition, resulting in smaller particles. Thus, probing the mechanism of nanoparticle-driven C–C coupling reactions through structural analyses provides fundamental information concerning these active sites and their reactivity at the atomic-scale, which can be used to improve catalytic performance to meet important sustainability goals.« less

  2. The 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.

  3. Atomic-scale observation of a graded polar discontinuity and a localized two-dimensional electron density at an insulating oxide interface

    NASA Astrophysics Data System (ADS)

    Chang, C.-P.; Lin, J. G.; Jeng, H. T.; Cheng, S.-L.; Pong, W. F.; Shao, Y. C.; Chin, Y. Y.; Lin, H.-J.; Chen, C. W.; Yang, J.-R.; Chen, C. H.; Chu, M.-W.

    2013-02-01

    Using atomically resolved electron energy-loss spectroscopy, the atomic-plane-by-atomic-plane, unit-cell-by-unit-cell stoichiometry, and charge characteristics of the oxide interface (Nd0.35Sr0.65)MnO3/SrTiO3, with a primitive polar discontinuity of (Nd0.35Sr0.65O)0.35+-(TiO2)0, were thoroughly investigated. (Nd0.35Sr0.65)MnO3 is a strongly correlated insulator and the interface was characterized to be insulating. The cell-specific stoichiometric evaluation unveiled an extensive interdiffusion across the interface. The plane-specific charge characterization revealed that the interdiffusion grades the primitive polar discontinuity. Despite the graded polar discontinuity, a charge transfer inversely into (Nd0.35Sr0.65)MnO3 was firmly resolved with a length scale of ˜2 nm and a charge density on the order of ˜1013/cm2 and is effectively mediated by an asymmetric Ti interdiffusion. The intricate electronic correlations of the interfacial (Nd0.35Sr0.65)MnO3 unit cells and the interdiffusion-induced chemical disorder tend to render the charges localized, resulting in a localized two-dimensional electron density and thus the insulating interface, in distinct contrast to the conventional understanding of a vanishing charge density for an insulating interface and the metallic two-dimensional electron gas found at other classical polar-discontinuous interface systems. A potential strain manipulation on the electronic localization of the electron density was also proposed.

  4. On the thermodynamic efficiency of a multiferroic thermomagnetic generator: From bulk to atomic scale

    NASA Astrophysics Data System (ADS)

    Sandoval, Samuel Mancilla

    a relative efficiency of around 20%. The model based on Brillouin's approach represents a more rigorous thermodynamic analysis, which qualitatively agrees with the results based on Solomon's approach, though it predicts larger values of efficiency for most of the materials in the survey. The conservative model based on Solomon's approach is then applied to a hypothetical system that uses a single-domain magnetic material as a working body. This effort is pursued since single-domain nanostructures exhibit a remanent magnetization, which is shown to increase magnetic energy density. The resulting analysis predicts efficiencies on the order of 30% relative to Carnot for this nanoscale system, though the effects of size are not considered in this model. A model is developed to correlate the effects of size on thermodynamic efficiency for this device. Considering a nanoscaled nickel structure as a working body, this model combines three existing models to predict relative efficiency values that are comparable to the bulk scale, although this system may operate closer to room-temperature. This result is unexpected since the absolute efficiency is shown to increase as a function of decreasing size, though this discrepancy is explained as a consequence of Curie point suppression. The combined model is also applied to a hypothetical composite made of separated layers of nickel with distinct thicknesses. This composite material is predicted to spread the ferromagnetic transition across a much larger temperature range as compared to bulk nickel, such that this material may be better suited for different applications; for example, as a sensor or as a thermal switch. Moreover, this combined model is also shown to be a lower-bound estimate of thermodynamic efficiency, since the actual performance depends on material characterizations that have yet to be determined. The magnetization of ferromagnetic nanostructures as a function of both applied field, and temperature represents a

  5. Elemental Anisotropic Growth and Atomic-Scale Structure of Shape-Controlled Octahedral Pt-Ni-Co Alloy Nanocatalysts.

    PubMed

    Arán-Ais, Rosa M; Dionigi, Fabio; Merzdorf, Thomas; Gocyla, Martin; Heggen, Marc; Dunin-Borkowski, Rafal E; Gliech, Manuel; Solla-Gullón, José; Herrero, Enrique; Feliu, Juan M; Strasser, Peter

    2015-11-11

    Multimetallic shape-controlled nanoparticles offer great opportunities to tune the activity, selectivity, and stability of electrocatalytic surface reactions. However, in many cases, our synthetic control over particle size, composition, and shape is limited requiring trial and error. Deeper atomic-scale insight in the particle formation process would enable more rational syntheses. Here we exemplify this using a family of trimetallic PtNiCo nanooctahedra obtained via a low-temperature, surfactant-free solvothermal synthesis. We analyze the competition between Ni and Co precursors under coreduction "one-step" conditions when the Ni reduction rates prevailed. To tune the Co reduction rate and final content, we develop a "two-step" route and track the evolution of the composition and morphology of the particles at the atomic scale. To achieve this, scanning transmission electron microscopy and energy dispersive X-ray elemental mapping techniques are used. We provide evidence of a heterogeneous element distribution caused by element-specific anisotropic growth and create octahedral nanoparticles with tailored atomic composition like Pt1.5M, PtM, and PtM1.5 (M = Ni + Co). These trimetallic electrocatalysts have been tested toward the oxygen reduction reaction (ORR), showing a greatly enhanced mass activity related to commercial Pt/C and less activity loss than binary PtNi and PtCo after 4000 potential cycles.

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

    SciTech Connect

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

    2015-11-18

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

  7. True atomic-scale imaging of a spinel Li{sub 4}Ti{sub 5}O{sub 12}(111) surface in aqueous solution by frequency-modulation atomic force microscopy

    SciTech Connect

    Kitta, Mitsunori Kohyama, Masanori; Onishi, Hiroshi

    2014-09-15

    Spinel-type lithium titanium oxide (LTO; Li{sub 4}Ti{sub 5}O{sub 12}) is a negative electrode material for lithium-ion batteries. Revealing the atomic-scale surface structure of LTO in liquid is highly necessary to investigate its surface properties in practical environments. Here, we reveal an atomic-scale image of the LTO(111) surface in LiCl aqueous solution using frequency-modulation atomic force microscopy. Atomically flat terraces and single steps having heights of multiples of 0.5 nm were observed in the aqueous solution. Hexagonal bright spots separated by 0.6 nm were also observed on the flat terrace part, corresponding to the atomistic contrast observed in the ultrahigh vacuum condition, which suggests that the basic atomic structure of the LTO(111) surface is retained without dramatic reconstruction even in the aqueous solution.

  8. Atomic-Scale Investigation of Latent Fission Tracks in Fluorapatite: Physical Characteristics and Annealing Behavior.

    NASA Astrophysics Data System (ADS)

    Paul, Tracy Anne

    1993-01-01

    A JEOL JEM-2000FX analytical transmission electron microscope, equipped with a cold stage and anticontamination device, has been used to study the physical characteristics and annealing behavior of artificially induced fission tracks in fluorapatite. Near the atomic level, unetched fission tracks are not continuous, but are comprised of segments of extended damage that are separated by gaps of undamaged microstructure. From dark-field transmission electron microscopy (TEM) images, it appears that the crystalline damage around tracks, although intensive, is not extensive. As such, the defect density may be represented by a Gaussian-type distribution function. The disordered nature of the track core and defect distribution geometry supports the Ion-Explosion Theory that has been proposed for track formation. TEM analysis reveals that track width is crystallographically controlled. Parallel to the c-axis, tracks display widths of 5 to 13 nm and hexagonal faceting on the (0001) plane. Tracks perpendicular to the c-axis display widths of 3 to 9 nm and prismatic faceting on the (1000) plane. The track cross-section facets mimic etch-pit morphologies and provide a relative measure of the crystal's surface free energy. A consequence of differential bond strengths and elastic properties in the fluorapatite structure, track-width anisotropy resolves etching- and annealing-rate anisotropy that has been reported for fission tracks in fluorapatite. TEM observation of the behavior of fission tracks in response to electron beam exposure (i.e., radiolytic annealing), and temperature increase (i.e., thermal annealing), yields a physical and a kinetic description of the annealing process. Annealing commences with bulging at the track's tapered ends, followed by detachment of a single sphere. This process is replicated until a critical track radius is encountered at which the track geometry approaches an ideal right cylinder. A sinusoidal boundary develops at the track

  9. The chemistry and structure of ?222? CdO/Ag heterophase interfaces on an atomic scale

    NASA Astrophysics Data System (ADS)

    Chan, D. K.; Seidman, D. N.; Merkle, K. L.

    1996-03-01

    The chemistry and structure of {222} CdO/Ag (ceramic/metal) heterophase interfaces are determined with sub-nanometer chemical and structural spatial resolution employing atom-probe field-ion and high-resolution electron microscopies. The interfaces are produced in a controlled manner via internal oxidation of a Ag1.62at%Cd alloy, which results in the formation of CdO precipitates in a Ag matrix. The CdO precipitates are octahedral-shaped with facets on the {222} polar planes, and have a cube-on-cube orientation relationship with the Ag matrix. Atom-probe analyses are made along the chemically-ordered CdO <111>-type directions, thereby perpendicularly intersecting the {222} interfaces. A total of 35 {222} heterophase interfaces is chemically analyzed, of which 19 have the chemical sequence Ag|O|Cd|… and 16 the sequence Ag|Cd|O|…. High resolution electron microscopy analyses reveal that the {222} facet planes of the CdO precipitates con atomic height ledges, therefore indicating that the preciptates were in a coarsening stage. The combined atom-probe and high-resolution electron microscope results demonstrate that the chemistry of the terminating {222} facet plane of CdO is controlled by coarsening kinetics.

  10. Sensing Molecular Adsorption Through Interfacial Electron Scattering in Atom-Scale Junctions

    DTIC Science & Technology

    2005-10-15

    Hakkinen , RN Barnett, U Landman: "Gold nanowires and their chemical modifications" Journal of Physical Chemistry B 103 (1999) 8814-8816. (38) SR Bahn, N...atomic-size point contacts" Physical Review Letters 82 (1999) 1530-1533. (59) H Hakkinen , RN Barnett, AG Scherbakov, U Landman: "Nanowire gold chains

  11. Characterization of seismic properties across scales: from the laboratory- to the field scale

    NASA Astrophysics Data System (ADS)

    Grab, Melchior; Quintal, Beatriz; Caspari, Eva; Maurer, Hansruedi; Greenhalgh, Stewart

    2016-04-01

    When exploring geothermal systems, the main interest is on factors controlling the efficiency of the heat exchanger. This includes the energy state of the pore fluids and the presence of permeable structures building part of the fluid transport system. Seismic methods are amongst the most common exploration techniques to image the deep subsurface in order to evaluate such a geothermal heat exchanger. They make use of the fact that a seismic wave caries information on the properties of the rocks in the subsurface through which it passes. This enables the derivation of the stiffness and the density of the host rock from the seismic velocities. Moreover, it is well-known that the seismic waveforms are modulated while propagating trough the subsurface by visco-elastic effects due to wave induced fluid flow, hence, delivering information about the fluids in the rock's pore space. To constrain the interpretation of seismic data, that is, to link seismic properties with the fluid state and host rock permeability, it is common practice to measure the rock properties of small rock specimens in the laboratory under in-situ conditions. However, in magmatic geothermal systems or in systems situated in the crystalline basement, the host rock is often highly impermeable and fluid transport predominately takes place in fracture networks, consisting of fractures larger than the rock samples investigated in the laboratory. Therefore, laboratory experiments only provide the properties of relatively intact rock and an up-scaling procedure is required to characterize the seismic properties of large rock volumes containing fractures and fracture networks and to study the effects of fluids in such fractured rock. We present a technique to parameterize fractured rock volumes as typically encountered in Icelandic magmatic geothermal systems, by combining laboratory experiments with effective medium calculations. The resulting models can be used to calculate the frequency-dependent bulk

  12. Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

    PubMed Central

    Zhou, Y. T.; Xue, Y. B.; Chen, D.; Wang, Y. J.; Zhang, B.; Ma, X. L.

    2014-01-01

    Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds. PMID:24874022

  13. Adsorption kinetics of surfactants at liquid-solid and liquid-vapor interfaces from atomic-scale simulations

    NASA Astrophysics Data System (ADS)

    Iskrenova, Eugeniya K.; Patnaik, Soumya S.

    2012-02-01

    Nucleate pool boiling of pure liquid is a complex process involving different size- and time-scale phenomena. The appearance of the first nanobubble in the liquid at the bottom of a hot pan, the detachment of the bubble from the solid surface, its subsequent coalescence with other bubbles, all represent complex multiscale phenomena. Surfactants added to water increase the complexity of the process by contributing to the dynamic surface tension at the liquid-vapor and liquid-solid interfaces and thus affecting the heat and mass transfer at those interfaces. We apply molecular dynamics simulations to study the adsorption kinetics of anionic, cationic, and non-ionic surfactants at liquid/solid and liquid/vapor interfaces. The all-atom vs. united-atom approaches for the solid and surfactants are surveyed in view of their applicability at near boiling temperatures and a range of model water potentials is assessed for reproducing the thermal properties of water at boiling conditions.

  14. Spatio-temporal behaviour of atomic-scale tribo-ceramic films in adaptive surface engineered nano-materials.

    PubMed

    Fox-Rabinovich, G; Kovalev, A; Veldhuis, S; Yamamoto, K; Endrino, J L; Gershman, I S; Rashkovskiy, A; Aguirre, M H; Wainstein, D L

    2015-03-05

    Atomic-scale, tribo-ceramic films associated with dissipative structures formation are discovered under extreme frictional conditions which trigger self-organization. For the first time, we present an actual image of meta-stable protective tribo-ceramics within thicknesses of a few atomic layers. A mullite and sapphire structure predominates in these phases. They act as thermal barriers with an amazing energy soaking/dissipating capacity. Less protective tribo-films cannot sustain in these severe conditions and rapidly wear out. Therefore, a functional hierarchy is established. The created tribo-films act in synergy, striving to better adapt themselves to external stimuli. Under a highly complex structure and non-equilibrium state, the upcoming generation of adaptive surface engineered nano-multilayer materials behaves like intelligent systems - capable of generating, with unprecedented efficiency, the necessary tribo-films to endure an increasingly severe environment.

  15. In Situ Atomic Scale Visualization Of Surface Kinetics Driven Dynamics Of Oxide Growth On A Ni–Cr Surface

    SciTech Connect

    Luo, Langli; Zou, Lianfeng; Schreiber, Daniel K.; Olszta, Matthew J.; Baer, Donald R.; Bruemmer, Stephen M.; Zhou, Guangwen; Wang, Chong M.

    2016-01-20

    We report in situ atomic-scale visualization of the dynamical three-dimensional (3D) growth of NiO during initial oxidation of Ni-10at%Cr using environmental transmission electron microscopy (ETEM). Despite the thermodynamic preference for Cr2O3 formation, cubic NiO oxides nucleated and grew epitaxially as the dominating oxide phase on the Ni-Cr (100) surface during initial oxidation. The growth of NiO islands proceeds through step-by-step adatom mechanism in 3D, which is sustained by surface diffusion of Ni and O atoms. Although the shapes of oxide islands are controlled by strain energy between oxide and alloy substrate, local surface kinetic variations can lead to the change of surface planes of oxide islands. These results demonstrate that surface diffusion dominates initial oxidation of Ni-Cr in these test conditions.

  16. Quantitative spectroscopy of hot stars: accurate atomic data applied on a large scale as driver of recent breakthroughs

    NASA Astrophysics Data System (ADS)

    Przybilla, N.; Schaffenroth, V.; Nieva, M. F.; Butler, K.

    2016-10-01

    OB-type stars present hotbeds for non-LTE physics because of their strong radiation fields that drive the atmospheric plasma out of local thermodynamic equilibrium. We report on recent breakthroughs in the quantitative analysis of the optical and UV-spectra of OB-type stars that were facilitated by application of accurate and precise atomic data on a large scale. An astrophysicist's dream has come true, by bringing observed and model spectra into close match over wide parts of the observed wavelength ranges. This allows tight observational constraints to be derived from OB-type stars for a wide range of applications in astrophysics. However, despite the progress made, many details of the modelling may be improved further. We discuss atomic data needs in terms of laboratory measurements and also ab-initio calculations. Particular emphasis is given to quantitative spectroscopy in the near-IR, which will be the focus in the era of the upcoming extremely large telescopes.

  17. Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal.

    PubMed

    Zhou, Y T; Xue, Y B; Chen, D; Wang, Y J; Zhang, B; Ma, X L

    2014-05-30

    Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds.

  18. An assessment of tunneling-multiphoton dichotomy in atomic photo-ionization: Keldysh parameter versus scaled frequency

    NASA Astrophysics Data System (ADS)

    Topcu, Turker; Robicheaux, Francis

    2012-06-01

    It is common practice in strong-laser physics community that dynamical regime of atomic ionization is described by the Keldysh parameter, γ. Two distinct cases where γ1 and γ1 are associated with ionization mechanisms that are predominantly in tunneling and in multi-photon regimes, respectively. We report on our fully three-dimensional ab initio quantum simulations of ionization of hydrogen atoms in laser fields described in terms of the Keldysh parameter by solving the corresponding time-dependent Schr"odinger equation. We find that the Keldysh parameter is useful in inferring the dynamical ionization regime only when coupled with the scaled laser frequency, φ, when a large range of laser frequencies and peak intensities are considered. The additional parameter φ relates the laser frequency φ to the classical Kepler frequency φK of the electron, and together with the Keldysh parameter, they can be used to refer to an ionization regime.

  19. Regional Scale Characterization of Soil Carbon Fractions with Pedometrics

    NASA Astrophysics Data System (ADS)

    Keskin, H.; Grunwald, S.; Myers, D. B.; Harris, W. G.

    2015-12-01

    Regional scale characterization of the spatial distribution of soil carbon (C) fractions can facilitate a better understanding of the lability and recalcitrance of C across diverse land uses, soils, and climatic gradients. While C lability is associated with decomposition and transport processes in soils in, the stable portion of soil C persists in soil for decades to millennia. To better understand storage, flux and processes of soil C from across the soil-landscape continuum, we upscaled different fractions of soil C. Recalcitrant carbon (RC), hydrolysable carbon (HC) and total carbon (TC) were derived from the topsoil (0-20 cm) at 1,014 georeferenced sites in Florida (~150 000 km2). These were identified using a random-stratified sampling design with landuse-soil suborders strata. The Boruta method was employed for identifying all-relevant variables from the available 327 soil-environmental variables in order to develop the most parsimonious model for TC, RC and HC. We compared eight methods: Classification and Regression Tree (CaRT), Bagged Regression Tree (BaRT), Boosted Regression Tree (BoRT), Random Forest (RF), Support Vector Machine (SVM), Partial Least Square Regression (PLSR), Regression Kriging (RK), and Ordinary Kriging (OK). The accuracy of each method was assessed from 304 randomly chosen samples that were used for validation. Overall, 36, 20 and 25 variables stood out as all-relevant to TC, RC and HC, respectively. We predicted TC with a mean of 4.89 kg m-2 and standard error of 3.71 kg m-2. The prediction performance based on the ratio of prediction error to inter-quartile range in order of accuracy for TC was as follows: RF>BoRT>BaRT>SVM>PLSR>RK>CART>OK; however, BoRT outperformed RF for RC and HC, and the remaining order was identical for RC and HC. The best models, explained 71.6, 73.2, and 32.9 % of the total variation for TC, RC and HC, respectively. No residual spatial autocorrelation was left among the evaluated models. This indicates that

  20. Anisotropic plasticity of MgSiO3 post-perovskite from atomic scale modeling

    NASA Astrophysics Data System (ADS)

    Goryaeva, Alexandra; Carrez, Philippe; Cordier, Patrick

    2016-04-01

    In contrast to the lower mantle, the D″ layer exhibits significant seismic anisotropy both at the global and local scale [1]. Located right above the CMB, the D'' represents a very complex region and the causes of its pronounced anisotropy are still debated (CPO, oriented inclusions, layering, thermo-chemical heterogeneities etc). Among them, contribution of the post-perovskite rheology is commonly considered to be substantial. However, for this high-pressure phase, information about mechanical properties, probable slip systems, dislocations and their behavior under stress are still extremely challenging to obtain directly from experiments [3, 4]. Thus, we propose employing full atomistic modeling (based on the pairwise potential previously derived by [2]) to access the ability of MgSiO3 post-perovskite to deform by dislocation glide at 120 GPa. Lattice friction opposed to the dislocation glide in MgSiO3 post-perovskite is shown to be highly anisotropic. Thus, remarkably low values of Peierls stress (1 GPa) are found for the glide of [100] screw dislocations in (010), while glide in (001) requires almost 18 times larger stress values. In general, (010) plane is characterized by the lowest lattice friction which suggests (010) deformation textures. Comparison of our results with previous study of MgSiO3 perovskite (bridgmanite) [5], based on similar simulation approach, clearly shows that monotonous increase in Peierls stress of bridgmanite will be followed by a dramatic drop after the phase transition to the post-perovskite phase, which consequently suggests the D'' located at the CMB to be weaker than the overlying mantle. In addition to that, the observed evolution of CRSS with temperature clearly demonstrates that post-perovskite deforms in the athermal regime which backs up it to be a very weak phase and indicates its deformation by dislocation glide in contrast to high-lattice friction perovskite (bridgmanite) phase deformed by climb only. References [1

  1. Synthesis and electron microscopy characterization of bimetallic nanoparticles and atomically controlled Au nanoclusters

    NASA Astrophysics Data System (ADS)

    Bhattarai, Nabraj

    The properties of metal nanoparticles are controlled by their composition, shape, size and crystalline structure. Nanoparticles and nanoclusters with controlled shape and size were synthesized and investigated using atomic resolution images from aberration corrected scanning/transmission electron microscopy (STEM) and mass spectrometry (MS). Gold-palladium (Au-Pd) core-shell nanocube and triangular nanoparticles were prepared by a seed-mediated growth process and the growth mechanism was studied by varying the volume of Pd precursors added to the Au seed solution. The atomic resolution STEM images revealed that the nanocube is formed from a single-crystal Au seed with rapid growth along <111> directions while the triangular nanoparticles were obtained with growth preferentially along <110> directions rather than <111> direction. The strain generated by the lattice mismatch between fcc-Au and fcc-Pd, is released by Shockley partial dislocations (SPD), combined with stacking faults (SF) that appear at the final (outer) Pd layer. Then, as the shell grows the SPDs and SFs appear at the interface and combine with misfit dislocations, which finally diffuse to the free surfaces due to the alloying of Au into the Pd shell. In related work, magneto-plasmonic gold-cobalt (Au-Co) nanoparticles of diameter 4-nm were generated by a phase-transfer process and investigated by STEM, where the Z-contrast imaging and energy dispersive x-ray spectroscopy (EDS) showed inhomogeneous alloying between Au and Co at the nanoscale. The observed ferromagnetic behavior carries significance in biomedical applications. In addition, selected metallic (Au144(SR)60) and bimetallic (CuAu144) nanoclusters were obtained with thiolate-ligand protection and characterized using optical, MS, and STEM techniques. The optical spectrum and MS results established the monodispersity and purity of the nanoclusters. Another important aspect is that the emergence of broad strong plasmonic band centered near 520

  2. GRASP92: a package for large-scale relativistic atomic structure calculations

    NASA Astrophysics Data System (ADS)

    Parpia, F. A.; Froese Fischer, C.; Grant, I. P.

    2006-12-01

    Program summaryTitle of program: GRASP92 Catalogue identifier: ADCU_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADCU_v1_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: no Programming language used: Fortran Computer: IBM POWERstation 320H Operating system: IBM AIX 3.2.5+ RAM: 64M words No. of lines in distributed program, including test data, etc.: 65 224 No of bytes in distributed program, including test data, etc.: 409 198 Distribution format: tar.gz Catalogue identifier of previous version: ADCU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 94 (1996) 249 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic spectra—atomic energy levels, oscillator strengths, and radiative decay rates—using a 'fully relativistic' approach. Solution method: Atomic orbitals are assumed to be four-component spinor eigenstates of the angular momentum operator, j=l+s, and the parity operator Π=βπ. Configuration state functions (CSFs) are linear combinations of Slater determinants of atomic orbitals, and are simultaneous eigenfunctions of the atomic electronic angular momentum operator, J, and the atomic parity operator, P. Lists of CSFs are either explicitly prescribed by the user or generated from a set of reference CSFs, a set of subshells, and rules for deriving other CSFs from these. Approximate atomic state functions (ASFs) are linear combinations of CSFs. A variational functional may be constructed by combining expressions for the energies of one or more ASFs. Average level (AL) functionals are weighted sums of energies of all possible ASFs that may be constructed from a set of CSFs; the number of ASFs is then the same as the number, n, of CSFs. Optimal level (OL) functionals are weighted sums of energies of some subset of ASFs; the GRASP92 package is optimized for this latter class of functionals. The composition of an ASF in terms

  3. Nonlinearity, resonance, charging, and motion at the atomic scale studied with scanning tunneling microscopes

    NASA Astrophysics Data System (ADS)

    Tu, Xiuwen

    2008-10-01

    Several novel phenomena at the single-atom and single-molecule level occurring on the surfaces of single crystals were studied with home-built low temperature scanning tunneling microscopes. The results revealed intriguing properties of single atoms and single molecules, including nonlinearity, resonance, charging, and motion. First, negative differential resistance (NDR) was observed in the dI/dV spectra for single copper-phthalocyanine (CuPc) molecules adsorbed on one- and two-layer sodium bromide (NaBr), but not for single CuPc molecules adsorbed on three-layer NaBr, all grown on a NiAl(110) surface. This transition from NDR to the absence of NDR was explained as the result of competing effects in the double-barrier tunnel junction (DBTJ) and was reproduced in a calculation based on a resonant-tunneling model. Second, the nonlinearity of the STM junction due to a single manganese (Mn) atom or MnCO molecule adsorbed on a NiAl(110) surface was used to rectify microwave irradiation. The resulting rectification current was shown to be sensitive to the spin-splitting of the electronic states of the Mn atom and to the vibrations of the MnCO molecule. Next, the ordering of cesium (Cs) atoms adsorbed on a Au(111) surface and a NiAl(110) surface was imaged in real space. Because of charge transfer to the substrates, Cs adatoms were positively charged on both surfaces. Even at 12 K, Cs adatoms were able to move and adjust according to coverage. On Au(111), the Cs first layer had a quasi-hexagonal lattice and islands of the second Cs layer did not appear until the first was completed. On NiAl(110), a locally disordered Cs first layer was observed before a locally ordered layer appeared at higher coverages. The cation-pi interactions were then studied at the single molecular level. We were able to form cation-pi complexes such as Cs···DSB, Cs···DSB···Cs, Rb···DSB, and Rb···ZnEtiol controllably by manipulation with the STM tip. We could also separate these

  4. Atomic-scale studies of nanometer-sized graphene on semiconducting surfaces.

    NASA Astrophysics Data System (ADS)

    Koepke, Justin; Ritter, Kyle; He, Kevin; Lyding, Joseph

    2008-03-01

    We have performed atomic level studies of graphene on semiconducting surfaces using ultrahigh vacuum scanning tunneling microscopy (UHV-STM) [1]. By mechanically exfoliating graphite and using an in-situ dry contact transfer technique [2], we observe predominantly single and double layers of atomically clean graphene with lateral dimensions of 2-20 nm. Room temperature scanning tunneling spectroscopy measurements of the 2-10 nm monolayer pieces display a size-dependent energy gap ranging from 0.1-1 eV, while monolayers with lateral dimensions of 20 nm exhibit a finite density of states at the Fermi level. [1] K.A. Ritter and J.W. Lyding, Nanotechnology, in press (http://arxiv.org/pdf/0711.0050). [2] P.M. Albrecht and J.W. Lyding, APL 83, 5029 (2003).

  5. Elastic and viscoelastic characterization of inhomogeneous polymers by bimodal atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Nguyen, Hung K.; Ito, Makiko; Nakajima, Ken

    2016-08-01

    The elastic and viscoelastic responses of inhomogeneous polymers upon interacting with an atomic force microscopy (AFM) probe are simultaneously characterized by a bimodal AFM approach namely the amplitude- and frequency-modulation (AM-FM) method. In this approach, the AFM probe is operated in the AM mode at the first flexural frequency and in the FM mode at a higher flexural frequency. The AM mode provides information about the viscoelasticity of polymers in terms of the mechanical loss tangent, whereas the modulus of polymers is obtained as a function of the frequency shift of flexural frequencies in both modes. For a glassy polymer blend, the AM-FM method provides a consistent result in both the elastic modulus and loss tangent in comparison with those obtained by other methods. Moreover, a significant improvement of the contrast and lateral resolution in the AM-FM modulus image can be observed. However, the current approach shows a substantial increase in the modulus of rubbery polymers.

  6. Controllable growth and characterizations of hybrid spiral-like atomically thin molybdenum disulfide

    NASA Astrophysics Data System (ADS)

    Hao, Song; Yang, Bingchu; Gao, Yongli

    2016-10-01

    Monolayer MoS2 is an emerging two-dimensional semiconductor with wide-ranging potential applications in novel electronic and optoelectronic devices. Here, we reported controlled vapor phase growth of hybrid spiral-like MoS2 crystals investigated by multiple means of X-Ray photoemission spectroscopy, scanning electron microscopy, atomic force microscopy, kelvin probe force microscopy, Raman and Photoluminescence techniques. Morphological characterizations reveal an intriguing hybrid spiral-like MoS2 feature whose lower planes are AB Bernal stacking and upper structure is spiral. We ascribe the hybrid spiral-like structure to a screw dislocation drive growth mechanism owing to lower supersaturation and layer-by-layer growth mode. In addition, the electrostatic properties of MoS2 microflakes with hybrid spiral structures are obvious inhomogeneous and dependent on morphology manifested by kelvin probe force microscopy. Our work deepens the understanding of growth mechanisms of CVD-grown MoS2, which is also adoptable to other TMDC materials.

  7. Engineering and Characterization of Collagen Networks Using Wet Atomic Force Microscopy and Environmental Scanning Electron Microscopy

    NASA Astrophysics Data System (ADS)

    Osborn, Jenna; Coffey, Tonya; Conrad, Brad; Burris, Jennifer; Hester, Brooke

    2014-03-01

    Collagen is an abundant protein and its monomers covalently crosslink to form fibrils which form fibers which contribute to forming macrostructures like tendon or bone. While the contribution is well understood at the macroscopic level, it is not well known at the fibril level. We wish to study the mechanical properties of collagen for networks of collagen fibers that vary in size and density. We present here a method to synthesize collagen networks from monomers and that allows us to vary the density of the networks. By using biotynilated collagen and a surface that is functionalized with avidin, we generate two-dimensional collagen networks across the surface of a silicon wafer. During network synthesis, the incubation time is varied from 30 minutes to 3 hours or temperature is varied from 25°C to 45°C. The two-dimensional collagen network created in the process is characterized using environmental atomic force microscopy (AFM) and scanning electron microscopy (SEM). The network density is measured by the number of strands in one frame using SPIP software. We expect that at body temperature (37°C) and with longer incubation times, the network density should increase.

  8. Structural, Nanomechanical and Nanotribological Characterization of Human Hair Using Atomic Force Microscopy and Nanoindentation

    NASA Astrophysics Data System (ADS)

    Bhushan, Bharat; Latorre, Carmen; Wei, Guohua

    Human hair is a nanocomposite biological fiber. Healthy, soft hair with good feel, shine, color and overall aesthetics is generally highly desirable. It is important to study hair care products such as shampoos and conditioners as well as damaging processes such as chemical dyeing and permanent wave treatments because they affect the maintenance and grooming process and therefore alter many hair properties. Nanoscale characterization of the cellular structure, the mechanical properties, as well as the morphological, frictional and adhesive properties (tribological properties) of hair is essential if we wish to evaluate and develop better cosmetic products, and crucial to advancing the understanding of biological and cosmetic science. The atomic/friction force microscope (AFM/FFM) and nanoindenter have recently become important tools for studying the micro/nanoscale properties of human hair. In this chapter, we present a comprehensive review of structural, mechanical, and tribological properties of various hair and skin as a function of ethnicity, damage, conditioning treatment, and various environments. Various cellular structures of human hair and fine sublamellar structures of the cuticle are identified and studied. Nanomechanical properties such as hardness, elastic modulus, creep and scratch resistance are discussed. Nanotribological properties such as roughness, friction, and adhesion are presented, as well as investigations of conditioner distribution, thickness and binding interactions.

  9. A New Method for Characterization of Natural Zeolites and Organic Nanostructure Using Atomic Force Microscopy

    PubMed Central

    Fuoco, Domenico

    2012-01-01

    In order to study and develop an economical solution to environmental pollution in water, a wide variety of materials have been investigated. Natural zeolites emerge from that research as the best in class of this category. Zeolites are natural materials which are relatively abundant and non biodegradable, economical and serve to perform processes of environmental remediation. This paper contains a full description of a new method to characterize the superficial properties of natural zeolites of exotic provenience (Caribbean Islets) with atomic force microscopy (AFM). AFM works with the simplicity of the optical microscope and the high resolution typical of a transmission electron microscope (TEM). If the sample is conductive, structural information of mesoporous material is obtained using scanning and transmission electron microscopy (SEM and TEM), otherwise the sample has to be processed through the grafitation technique, but this procedure induces errors of topography. Therefore, the existing AFM method, to observe zeolite powders, is made in a liquid cell-head scanner. This work confirms that it is possible to use an ambient air-head scanner to obtain a new kind of microtopography. Once optimized, this new method will allow investigation of organic micelles, a very soft nanostructure of cetyltriammonium bromide (CTAB), upon an inorganic surface such as natural zeolites. The data also demonstrated some correlation between SEM microphotographies and AFM 3D images.

  10. Energy-loss- and thickness-dependent contrast in atomic-scale electron energy-loss spectroscopy

    SciTech Connect

    Tan, Haiyan; Zhu, Ye; Dwyer, Christian; Xin, Huolin L.

    2014-12-31

    Atomic-scale elemental maps of materials acquired by core-loss inelastic electron scattering often exhibit an undesirable sensitivity to the unavoidable elastic scattering, making the maps counter-intuitive to interpret. Here, we present a systematic study that scrutinizes the energy-loss and sample-thickness dependence of atomic-scale elemental maps acquired using 100 keV incident electrons in a scanning transmission electron microscope. For single-crystal silicon, the balance between elastic and inelastic scattering means that maps generated from the near-threshold Si-L signal (energy loss of 99 eV) show no discernible contrast for a thickness of 0.5λ (λ is the electron mean-free path, here approximately 110 nm). At greater thicknesses we observe a counter-intuitive “negative” contrast. Only at much higher energy losses is an intuitive “positive” contrast gradually restored. Our quantitative analysis shows that the energy-loss at which a positive contrast is restored depends linearly on the sample thickness. This behavior is in very good agreement with our double-channeling inelastic scattering calculations. We test a recently-proposed experimental method to correct the core-loss inelastic scattering and restore an intuitive “positive” chemical contrast. The method is demonstrated to be reliable over a large range of energy losses and sample thicknesses. The corrected contrast for near-threshold maps is demonstrated to be (desirably) inversely proportional to sample thickness. As a result, implications for the interpretation of atomic-scale elemental maps are discussed.

  11. Energy-loss- and thickness-dependent contrast in atomic-scale electron energy-loss spectroscopy

    DOE PAGES

    Tan, Haiyan; Zhu, Ye; Dwyer, Christian; ...

    2014-12-31

    Atomic-scale elemental maps of materials acquired by core-loss inelastic electron scattering often exhibit an undesirable sensitivity to the unavoidable elastic scattering, making the maps counter-intuitive to interpret. Here, we present a systematic study that scrutinizes the energy-loss and sample-thickness dependence of atomic-scale elemental maps acquired using 100 keV incident electrons in a scanning transmission electron microscope. For single-crystal silicon, the balance between elastic and inelastic scattering means that maps generated from the near-threshold Si-L signal (energy loss of 99 eV) show no discernible contrast for a thickness of 0.5λ (λ is the electron mean-free path, here approximately 110 nm). Atmore » greater thicknesses we observe a counter-intuitive “negative” contrast. Only at much higher energy losses is an intuitive “positive” contrast gradually restored. Our quantitative analysis shows that the energy-loss at which a positive contrast is restored depends linearly on the sample thickness. This behavior is in very good agreement with our double-channeling inelastic scattering calculations. We test a recently-proposed experimental method to correct the core-loss inelastic scattering and restore an intuitive “positive” chemical contrast. The method is demonstrated to be reliable over a large range of energy losses and sample thicknesses. The corrected contrast for near-threshold maps is demonstrated to be (desirably) inversely proportional to sample thickness. As a result, implications for the interpretation of atomic-scale elemental maps are discussed.« less

  12. Atomic-scale mapping of electronic structures across heterointerfaces by cross-sectional scanning tunneling microscopy.

    PubMed

    Chiu, Ya-Ping; Huang, Bo-Chao; Shih, Min-Chuan; Huang, Po-Cheng; Chen, Chun-Wei

    2015-09-04

    Interfacial science has received much attention recently based on the development of state-of-the-art analytical tools that can create and manipulate the charge, spin, orbital, and lattice degrees of freedom at interfaces. Motivated by the importance of nanoscale interfacial science that governs device operation, we present a technique to probe the electronic characteristics of heterointerfaces with atomic resolution. In this work, the interfacial characteristics of heteroepitaxial structures are investigated and the fundamental mechanisms that pertain in these systems are elucidated through cross-sectional scanning tunneling microscopy (XSTM). The XSTM technique is employed here to directly observe epitaxial interfacial structures and probe local electronic properties with atomic-level capability. Scanning tunneling microscopy and spectroscopy experiments with atomic precision provide insight into the origin and spatial distribution of electronic properties across heterointerfaces. The first part of this report provides a brief description of the cleavage technique and spectroscopy analysis in XSTM measurements. The second part addresses interfacial electronic structures of several model heterostructures in current condensed matter research using XSTM. Topics to be discussed include high-κ's/III-V's semiconductors, polymer heterojunctions, and complex oxide heterostructures, which are all material systems whose investigation using this technique is expected to benefit the research community. Finally, practical aspects and perspectives of using XSTM in interface science are presented.

  13. Atomic-scale APFIM and TEM investigation of grain boundary microchemistry in Astroloy nickel base superalloys

    SciTech Connect

    Blavette, D.; Duval, P.; Letellier, L.; Guttmann, M. |

    1996-12-01

    Electron microscopy and atom-probes techniques, including 3D (three-dimensional) atom-probe, were applied to the investigation of grain-boundary (GB) microchemistry and interfacial segregation phenomena in nickel base superalloys, Astroloy. Diffraction patterns and EDX microanalyses exhibit the presence of intergranular M{sub 23}C{sub 6} chromium enriched carbides as well as intragranular TiC precipitates. Complex phases containing Zr, C and S were also observed. Three-dimensional images as provided by the tomographic atom-probe revealed the presence of a strong segregation of both boron and molybdenum at grain boundaries. Considerable chromium enrichment at {gamma}{prime}{minus}{gamma}{prime} grain boundaries and slight carbon segregation to GBs, whatever their chemical nature, were also detected. All these segregants are distributed in a continuous manner along the boundary over a width close to 0.5 nm. Experiments show that segregation occurs during cooling and more probably between 1,200 and 800 C. Boron, chromium and molybdenum GB enrichments are thought to be mainly controlled by an equilibrium segregation process. No segregation of zirconium was detected.

  14. Atomic-scale mapping of electronic structures across heterointerfaces by cross-sectional scanning tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Chiu, Ya-Ping; Huang, Bo-Chao; Shih, Min-Chuan; Huang, Po-Cheng; Chen, Chun-Wei

    2015-09-01

    Interfacial science has received much attention recently based on the development of state-of-the-art analytical tools that can create and manipulate the charge, spin, orbital, and lattice degrees of freedom at interfaces. Motivated by the importance of nanoscale interfacial science that governs device operation, we present a technique to probe the electronic characteristics of heterointerfaces with atomic resolution. In this work, the interfacial characteristics of heteroepitaxial structures are investigated and the fundamental mechanisms that pertain in these systems are elucidated through cross-sectional scanning tunneling microscopy (XSTM). The XSTM technique is employed here to directly observe epitaxial interfacial structures and probe local electronic properties with atomic-level capability. Scanning tunneling microscopy and spectroscopy experiments with atomic precision provide insight into the origin and spatial distribution of electronic properties across heterointerfaces. The first part of this report provides a brief description of the cleavage technique and spectroscopy analysis in XSTM measurements. The second part addresses interfacial electronic structures of several model heterostructures in current condensed matter research using XSTM. Topics to be discussed include high-κ‘s/III-V’s semiconductors, polymer heterojunctions, and complex oxide heterostructures, which are all material systems whose investigation using this technique is expected to benefit the research community. Finally, practical aspects and perspectives of using XSTM in interface science are presented.

  15. Atomic-scale investigation of interface-facilitated deformation twinning in severely deformed Ag-Cu nanolamellar composites

    SciTech Connect

    An, X. H. E-mail: xiaozhou.liao@sydenye.edu.au; Cao, Y.; Liao, X. Z. E-mail: xiaozhou.liao@sydenye.edu.au; Zhu, S. M.; Nie, J. F.; Kawasaki, M.; Ringer, S. P.; Langdon, T. G.; Zhu, Y. T.

    2015-07-06

    We report an atomic-scale investigation of interface-facilitated deformation twinning behaviour in Ag-Cu nanolamellar composites. Profuse twinning activities in Ag supply partial dislocations to directly transmit across the Ag-Cu lamellar interface that promotes deformation twinning in the neighbouring Cu lamellae although the interface is severely deformed. The trans-interface twin bands change the local structure at the interface. Our analysis suggests that the orientation relationship and interfacial structure between neighbouring Ag-Cu lamellae play a crucial role in such special interface-facilitated twinning behaviour.

  16. Large-Scale Fabrication of Carbon Nanotube Probe Tips For Atomic Force Microscopy Critical Dimension Imaging Applications

    NASA Technical Reports Server (NTRS)

    Ye, Qi Laura; Cassell, Alan M.; Stevens, Ramsey M.; Meyyappan, Meyya; Li, Jun; Han, Jie; Liu, Hongbing; Chao, Gordon

    2004-01-01

    Carbon nanotube (CNT) probe tips for atomic force microscopy (AFM) offer several advantages over Si/Si3N4 probe tips, including improved resolution, shape, and mechanical properties. This viewgraph presentation discusses these advantages, and the drawbacks of existing methods for fabricating CNT probe tips for AFM. The presentation introduces a bottom up wafer scale fabrication method for CNT probe tips which integrates catalyst nanopatterning and nanomaterials synthesis with traditional silicon cantilever microfabrication technology. This method makes mass production of CNT AFM probe tips feasible, and can be applied to the fabrication of other nanodevices with CNT elements.

  17. Extraction and characterization of gelatin biopolymer from black tilapia (Oreochromis mossambicus) scales

    SciTech Connect

    Sockalingam, K. Abdullah, H. Z.

    2015-07-22

    Black tilapia (Oreochromis mossambicus) fish wastes (scales) were evaluated for its suitability as sources of gelatin. Scales were subjected to acid treatment for demineralization before it undergoes thermal extraction process. The raw scales were characterized via Scanning Electron Microscopy (SEM), which demarcated the cycloid pattern of the scales. SEM images also reveal the presence of collagen fiber in the fish scale. The black tilapia fish scales yields 11.88 % of gelatin, indicating the possibility of this fish species as sources of gelatin. Further characterizations were done on both raw scale and extracted gelatin through Fourier Transform Infrared Spectroscopy (FTIR) and proximate analysis. The scale gelatin shows high protein content (86.9 %) with low moisture (8.2 %) and ash (1.4 %). This further proves the effectiveness of the demineralization and extraction method used. The black tilapia fish scale is found to be a prospective source of gelatin with good chemical and functional properties.

  18. Cross Sections for Electron-impact Excitation of Electronic States in Atoms and Molecules -Application Examples of the BEf-scaling model in Optically-allowed Transitions

    NASA Astrophysics Data System (ADS)

    Kato, Hidetoshi

    2012-10-01

    The differential cross section (DCS) and integral cross section (ICS) measurements of electron-impact electronic excitation for noble gases were reported by many groups. Unfortunately, despite all these endeavours, if we were to characterize the level of agreement between these studies, then we could only conclude that it remains ``patchy'' at best. Hence, we report measurements of DCS and ICS for electron-impact excitation of the lowest electronic states in noble gases (Ne, Ar, Kr and Xe), and compare with results from a scaled Born cross section (BEf-scaling). We have previously found for the He atom and a number of molecules, including H2, O2, CO, H2O, CO2, N2O and C6H6 that the BEf-scaling approach, for calculating ICSs for dipole-allowed electronic-state transitions, can lead to a very accurate description of the various scattering processes from threshold to 2000 eV [1]. Exceptions to this general statement have only been found in those cases where resonance effects due to the temporary capture of the incident electron by the target and contamination from an accidentally degenerate or near-degenerate triplet state have arisen. Our results for noble gases will be presented in detail at the conference.[4pt] [1] H. Kato et al., NIFS Research Report, NIFS-DATA-108, 1 (2009).

  19. Chemical and microstructural characterization of thermally grown alumina scales

    SciTech Connect

    Natesan, K.; Richier, C.; Veal, B.W.

    1995-09-01

    An experimental program has been initiated to evaluate the chemical, microstructural, and mechanical integrity of thermally grown oxide scales to establish requirements for improved corrosion performance in terms of composition, structure, and properties. Iron aluminides of several compositions were selected for the study. Oxidation studies were conducted in air and oxygen environments at 1000{degrees}C. The results showed that the scaling kinetics followed a parabolic rate law but that the rates in early stages of oxidation were significantly greater than in later stages; the difference could be attributed to the presence of fast-growing transient iron oxides in the layer during the early stages. Further, scale failure occurred via gross spallation, scale cracking, and nodule formation and was influenced by alloy composition. Auger electron spectroscopy of Ar-exposed specimens of ternary Fe-Cr-Al alloy showed sulfur on the gas/scale side of the interface; the sulfur decreased as the exposure time increased. Raman spectroscopy and ruby fluorescence were used to examine the scale development as a function of oxidation temperature. Ruby-line shift is used to examine phase transformations in alumina and to calculate compressive strains in thermally grown scales.

  20. Characterization of Magnetite Scale Formed in Naphthenic Acid Corrosion

    NASA Astrophysics Data System (ADS)

    Jin, Peng; Robbins, Winston; Bota, Gheorghe; Nesic, Srdjan

    2017-02-01

    Naphthenic acid corrosion (NAC) is one of the major concerns for corrosion engineers in refineries. Traditionally, the iron sulfide (FeS) scale, formed when sulfur compounds in crudes corrode the metal, is expected to be protective and limit the NAC. Nevertheless, no relationship has been found between protectiveness and the characteristics of FeS scale. In this study, lab scale tests with model sulfur compounds and naphthenic acids replicated corrosive processes of refineries with real crude fractions behavior. The morphology and chemical composition of scales were analyzed with scanning electron microscopy and transmission electron microscopy. These high-resolution microscopy techniques revealed the presence of an iron oxide (Fe3O4 or magnetite) scale and discrete particulates on metal surfaces under FeS scales, especially on a low chrome steel. The presence of the iron oxide was correlated with the naphthenic acid activity during the experiments. It is postulated that the formation of the magnetite scale resulted from the decomposition of iron naphthenates at high temperatures. It is further postulated that a nano-particulate form of magnetite may be providing corrosion resistance.

  1. Characterization of Magnetite Scale Formed in Naphthenic Acid Corrosion

    NASA Astrophysics Data System (ADS)

    Jin, Peng; Robbins, Winston; Bota, Gheorghe; Nesic, Srdjan

    2016-10-01

    Naphthenic acid corrosion (NAC) is one of the major concerns for corrosion engineers in refineries. Traditionally, the iron sulfide (FeS) scale, formed when sulfur compounds in crudes corrode the metal, is expected to be protective and limit the NAC. Nevertheless, no relationship has been found between protectiveness and the characteristics of FeS scale. In this study, lab scale tests with model sulfur compounds and naphthenic acids replicated corrosive processes of refineries with real crude fractions behavior. The morphology and chemical composition of scales were analyzed with scanning electron microscopy and transmission electron microscopy. These high-resolution microscopy techniques revealed the presence of an iron oxide (Fe3O4 or magnetite) scale and discrete particulates on metal surfaces under FeS scales, especially on a low chrome steel. The presence of the iron oxide was correlated with the naphthenic acid activity during the experiments. It is postulated that the formation of the magnetite scale resulted from the decomposition of iron naphthenates at high temperatures. It is further postulated that a nano-particulate form of magnetite may be providing corrosion resistance.

  2. Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps

    SciTech Connect

    Corrales, Louis R.; Devanathan, Ram

    2006-09-01

    Non-equilibrium molecular dynamics simulation trajectories must in principle conserve energy along the entire path. Processes exist in high-energy primary knock-on atom cascades that can affect the energy conservation, specifically during the ballistic phase where collisions bring atoms into very close proximities. The solution, in general, is to reduce the time step size of the simulation. This work explores the effects of variable time step algorithms and the effects of specifying a maximum displacement. The period of the ballistic phase can be well characterized by methods developed in this work to monitor the kinetic energy dissipation during a high-energy cascade.

  3. Large scale combustion synthesis of single-walled carbon nanotubes and their characterization.

    PubMed

    Richter, Henning; Treska, Meri; Howard, Jack B; Wen, John Z; Thomasson, Sebastien B; Reading, Arthur A; Jardim, Paula M; Vander Sande, John B

    2008-11-01

    Since its invention in 1991, premixed combustion synthesis of fullerenic materials has been established as the major industrial process for manufacturing of these materials. Large-scale production of fullerenes such as C60, C70 and C84 has been implemented. More recently, combustion technology has been extended to the targeted synthesis of single-walled carbon nanotubes (SWCNT). Addition of catalyst precursor and operation at well-controlled fuel-rich but non-sooting conditions are required. Extensive parametric studies have allowed for the optimization of the formation of high-quality SWCNT. Purification techniques previously reported in the literature have been adjusted and used successfully for the nearly complete removal of metal and metal oxide. Material has been characterized using Raman spectroscopy, scanning (SEM) and transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), atomic force microscopy (AFM), X-ray diffraction (XRD), and thermogravimetric analysis (TGA). Correlations between process conditions and nanotube properties such as length have been established. Product reproducibility and process scalability of the combustion process have been demonstrated. Sample preparation was found to affect significantly the apparent characteristics of nanotubes as seen in electron microscopy images.

  4. Use of atomic force microscopy for characterizing damage evolution during fatigue

    NASA Astrophysics Data System (ADS)

    Cretegny, Laurent

    2000-10-01

    A study of the development of surface fatigue damage in PH 13-8 Mo stainless steel and copper by atomic force microscopy (AFM) was performed. AFM observations allow highly automated, quantitative characterization of surface deformation with a resolution of 5 nm or better, which is ideal for understanding fatigue damage evolution. A secondary objective was to establish a correlation between fatigue life exhausted and impedance spectroscopy. Strain controlled fatigue tests were conducted both in high and low cycle fatigue regimes, and interruptions of the fatigue tests allowed characterizing the evolution of the surface upset at various life-fractions. In the low strain amplitude tests on stainless steel (Deltaepsilonpl/2 = 0.0026%), surface damage occurred in the shape of narrow streaks at the interface between martensite laths where reverted austenite was present. The streaks eventually coalesced to form crack nuclei. In high strain amplitude tests (Deltaepsilon pl/2 = 0.049%), fatigue surface damage was essentially dominated by the formation of extrusions. In copper, both low (Deltaepsilonpl/2 = 0.061%) and high (Deltaepsilonpl/2 = 0.134%) strain amplitude tests showed the formation of slip bands (mainly extrusions) across entire grains. Protrusions were present only in copper specimens tested at the high strain amplitude. Crack nucleation in the low strain amplitude tests occurred in both materials at the interface between a region that sustained a high level of deformation and one with little evidence of surface upset. This commonality between these two materials that are otherwise very dissimilar in nature suggests a universal scheme for location of fatigue crack nucleation sites during HCF. A procedure was developed in this study to quantitatively characterize the amount of irreversible surface strain. The proposed formalism is applicable to any material, independently of the type of surface damage, and leads to a criterion for crack nucleation based on

  5. Characterization of spatially modulated multicomponent materials deposited by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Becker, Nicholas

    CHARACTERIZATION OF SPATIALLY MODULATED MULTICOMPONENT MATERIALS DEPOSITED BY ATOMIC LAYER DEPOSITION Nicholas G. Becker, Ph.D. Illinois Institute of Technology, July 2014 Adviser: Dr. John F. Zasadzinski Spatially modulated multicomponent materials are used in a variety of fields and industries. In this dissertation Atomic Layer Deposition (ALD) will be used to create two types of spatially modulated materials: Erbium doped Yttrium Oxide (Er +3:Y2O3) for high-energy lasers and standard reference materials for Synchrotron based X-ray Fluorescence (SXRF) and Scanning Transmission X-ray Microscopy (STXM). Er+3:Y2O 3 was produced and the inter- and intra-layer doping of each film was controlled by the cycle ration of ALD grown Er2O3:Y 2O3 and the steric hinderance of erbium precursor ligands, respectively. Photoluminescent spectroscopy and x-ray diffraction measurements showed that all films of Er+3:Y2O3 were crystalline as deposited, with no evidence of amorphous, or glassy, emission lines in the PLS spectra. Photoluminescent Lifetime (PLL) measurements were performed to prove that ALD can be used to control both the inter- and intra-layer doping. PLL was shown to vary with both Er2O3:Y 2O3 cycle ratio ad with erbium precursor growth rate, increasing to a maximum of 6.5ms. This is the longest PLL reported for ALD grown Er +3:Y 2O3. Results from Rutherford backscattering spectroscopy, x-ray absorption fine structure spectroscopy, and ultraviolet to visible light spectroscopy are presented to verify inter- and intra-layer doping control. Standard reference materials for SXRF and STXM were produced via ALD on transmission electron microscopy windows and native oxide silicon. Materials produced were Fe203, TiO2, ZnO, AlO 3, and Y2O3. Films were analyzed with SXRF, and STXM to determine the optical density and from this the areal density was calculated using preexisting standard reference materials and absorption value charts. It was found that the RBS measurements were

  6. High resolution transmission electron microscope Imaging and first-principles simulations of atomic-scale features in graphene membrane

    NASA Astrophysics Data System (ADS)

    Wang, Wei; Bhandari, Sagar; Yi, Wei; Bell, David; Westervelt, Robert; Kaxiras, Efthimios

    2012-02-01

    Ultra-thin membranes such as graphene[1] are of great importance for basic science and technology applications. Graphene sets the ultimate limit of thinness, demonstrating that a free-standing single atomic layer not only exists but can be extremely stable and strong [2--4]. However, both theory [5, 6] and experiments [3, 7] suggest that the existence of graphene relies on intrinsic ripples that suppress the long-wavelength thermal fluctuations which otherwise spontaneously destroy long range order in a two dimensional system. Here we show direct imaging of the atomic features in graphene including the ripples resolved using monochromatic aberration-corrected transmission electron microscopy (TEM). We compare the images observed in TEM with simulated images based on an accurate first-principles total potential. We show that these atomic scale features can be mapped through accurate first-principles simulations into high resolution TEM contrast. [1] Geim, A. K. & Novoselov, K. S. Nat. Mater. 6, 183-191, (2007). [2] Novoselov, K. S.et al. Science 306, 666-669, (2004). [3] Meyer, J. C. et al. Nature 446, 60-63, (2007). [4] Lee, C., Wei, X. D., Kysar, J. W. & Hone, J. Science 321, 385-388, (2008). [5] Nelson, D. R. & Peliti, L. J Phys-Paris 48, 1085-1092, (1987). [6] Fasolino, A., Los, J. H. & Katsnelson, M. I. Nat. Mater. 6, 858-861, (2007). [7] Meyer, J. C. et al. Solid State Commun. 143, 101-109, (2007).

  7. Atomic-Scale Structure and Local Chemistry of CoFeB-MgO Magnetic Tunnel Junctions.

    PubMed

    Wang, Zhongchang; Saito, Mitsuhiro; McKenna, Keith P; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi

    2016-03-09

    Magnetic tunnel junctions (MTJs) constitute a promising building block for future nonvolatile memories and logic circuits. Despite their pivotal role, spatially resolving and chemically identifying each individual stacking layer remains challenging due to spatially localized features that complicate characterizations limiting understanding of the physics of MTJs. Here, we combine advanced electron microscopy, spectroscopy, and first-principles calculations to obtain a direct structural and chemical imaging of the atomically confined layers in a CoFeB-MgO MTJ, and clarify atom diffusion and interface structures in the MTJ following annealing. The combined techniques demonstrate that B diffuses out of CoFeB electrodes into Ta interstitial sites rather than MgO after annealing, and CoFe bonds atomically to MgO grains with an epitaxial orientation relationship by forming Fe(Co)-O bonds, yet without incorporation of CoFe in MgO. These findings afford a comprehensive perspective on structure and chemistry of MTJs, helping to develop high-performance spintronic devices by atomistic design.

  8. Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

    NASA Astrophysics Data System (ADS)

    Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang

    2015-04-01

    The phase behavior of multicomponent metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamical aspects of a model ternary metallic liquid Cu40Zr51Al9 using molecular dynamics simulations with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (self diffusion coefficient, self relaxation time, and shear viscosity) bordered at Tx˜1300 K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs well above the melting point of the system (Tm˜900 K) in the equilibrium liquid state; and the crossover temperature Tx is roughly twice of the glass-transition temperature of the system (Tg). Below Tx, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a nonparametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below Tx and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter α2 and the four-point correlation function χ4.

  9. Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

    DOE PAGES

    Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang

    2015-04-01

    The phase behavior of multi-component metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamic aspects of such a model ternary metallic liquid Cu40Zr51Al9 using molecular dynamics simulation with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (diffusion coefficient, relaxation times, and shear viscosity) bordered at Tx ~1300K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs in the equilibrium liquid state well above the melting temperature of the system (Tm ~ 900K), and the crossover temperature ismore » roughly twice of the glass-transition temperature (Tg). Below Tx, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a non-parametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below Tx and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter and the four-point correlation function.« less

  10. Atomic-Scale Chemical Imaging of Composition and Bonding at Perovskite Oxide Interfaces

    NASA Astrophysics Data System (ADS)

    Fitting Kourkoutis, L.

    2010-03-01

    Scanning transmission electron microscopy (STEM) in combination with electron energy loss spectroscopy (EELS) has proven to be a powerful technique to study buried perovskite oxide heterointerfaces. With the recent addition of 3^rd order and now 5^th order aberration correction, which provides a factor of 100x increase in signal over an uncorrected system, we are now able to record 2D maps of composition and bonding of oxide interfaces at atomic resolution [1]. Here, we present studies of the microscopic structure of oxide/oxide multilayers and heterostructures by STEM in combination with EELS and its effect on the properties of the film. Using atomic-resolution spectroscopic imaging we show that the degradation of the magnetic and transport properties of La0.7Sr0.3MnO3/SrTiO3 multilayers correlates with atomic intermixing at the interfaces and the presence of extended defects in the La0.7Sr0.3MnO3 layers. When these defects are eliminated, metallic ferromagnetism at room temperature can be stabilized in 5 unit cell thick manganite layers, almost 40% thinner than the previously reported critical thickness of 3-5 nm for sustaining metallic ferromagnetism below Tc in La0.7Sr0.3MnO3 thin films grown on SrTiO3.[4pt] [1] D.A. Muller, L. Fitting Kourkoutis, M. Murfitt, J.H. Song, H.Y. Hwang, J. Silcox, N. Dellby, O.L. Krivanek, Science 319, 1073-1076 (2008).

  11. Nanometer-Scale Dissection of Chromosomes by Atomic Force Microscopy Combined with Heat-Denaturing Treatment

    NASA Astrophysics Data System (ADS)

    Tsukamoto, Kazumi; Kuwazaki, Seigo; Yamamoto, Kimiko; Shichiri, Motoharu; Yoshino, Tomoyuki; Ohtani, Toshio; Sugiyama, Shigeru

    2006-03-01

    We have developed a method for dissecting chromosome fragments with a size of a few hundred nanometers by atomic force microscopy (AFM). By using this method, we demonstrated reproducible dissections of silkworm chromosomes in the pachytene phase. The dissected fragments were successfully recovered on the cantilever tips, as confirmed by fluorescent microscopy using fluorescent stained chromosomes. To recover dissected chromosome fragments from a larger chromosome, such as the human metaphase chromosome of a somatic cell, heat denaturation was found to be effective. Further improvements in this method may lead to a novel tool for isolating valuable genes and/or investigating local genome structures in the near future.

  12. Short-scale atomic clock based on the quantum magnetometers system

    NASA Astrophysics Data System (ADS)

    Ermak, S. V.; Sagitov, E. A.; Smolin, R. V.; Semenov, V. V.

    2016-03-01

    The experimental results of dependence of Allan variance as averaging time for system of two quantum magnetometers with laser pumping of the alkaline atoms are presented. Also the role of different components of luminous frequency shift of a radio optical resonance in case of an optimum operation mode of quantum magnetometers in such system is noted. It is shown that the effect of compensation of luminous shift components allows to reduce Allan variance in times of averaging more, than hundreds of seconds in comparison with the quantum standard of frequency on 0-0 transition.

  13. Atomic-Scale Visualization of Quasiparticle Interference on a Type-II Weyl Semimetal Surface

    NASA Astrophysics Data System (ADS)

    Zheng, Hao; Bian, Guang; Chang, Guoqing; Lu, Hong; Xu, Su-Yang; Wang, Guangqiang; Chang, Tay-Rong; Zhang, Songtian; Belopolski, Ilya; Alidoust, Nasser; Sanchez, Daniel S.; Song, Fengqi; Jeng, Horng-Tay; Yao, Nan; Bansil, Arun; Jia, Shuang; Lin, Hsin; Hasan, M. Zahid

    2016-12-01

    We combine quasiparticle interference simulation (theory) and atomic resolution scanning tunneling spectromicroscopy (experiment) to visualize the interference patterns on a type-II Weyl semimetal Mox W1 -xTe2 for the first time. Our simulation based on first-principles band topology theoretically reveals the surface electron scattering behavior. We identify the topological Fermi arc states and reveal the scattering properties of the surface states in Mo0.66 W0.34 Te2 . In addition, our result reveals an experimental signature of the topology via the interconnectivity of bulk and surface states, which is essential for understanding the unusual nature of this material.

  14. Surface intermixing by atomic scale roughening in Sb-terminated InAs

    NASA Astrophysics Data System (ADS)

    Anderson, Evan M.; Lundquist, Adam M.; Pearson, Chris; Millunchick, Joanna M.

    2017-03-01

    The interaction between Sb and As is investigated by scanning tunneling microscopy of InAs (001) surfaces. Sb roughens the surface by increasing the coverage of divots (vacancy clusters) and two dimensional islands, which both possess a c(4 × 4) reconstruction. ab initio total energy calculations predict that the As-terminated β2(2 × 4) transforms into In-Sb heterodimer terminated c(4 × 4) configurations with increasing Sb chemical potential, which causes the roughening by pulling atoms from the terrace. Thus we propose an alternative model for interfacial broadening by intermixing rather than by surface segregation.

  15. Characterizing the Pressure Smoothing Scale of the Intergalactic Medium

    NASA Astrophysics Data System (ADS)

    Kulkarni, Girish; Hennawi, Joseph F.; Oñorbe, Jose; Rorai, Alberto; Springel, Volker

    2015-10-01

    The thermal state of the intergalactic medium (IGM) at z < 6 constrains the nature and timing of cosmic reionization events, but its inference from the Lyα forest is degenerate with the 3D structure of the IGM on ˜100 kpc scales, where, analogous to the classical Jeans argument, the pressure of the T ≃ 104 K gas supports it against gravity. We simulate the IGM using smoothed particle hydrodynamics, and find that, at z < 6, the gas density power spectrum does not exhibit the expected filtering scale cutoff, because dense gas in collapsed halos dominates the small-scale power masking pressure smoothing effects. We introduce a new statistic, the real-space Lyα flux, Freal, which naturally suppresses dense gas, and is thus robust against the poorly understood physics of galaxy formation, revealing pressure smoothing in the diffuse IGM. The Freal power spectrum is accurately described by a simple fitting function with cutoff at λF, allowing us to rigorously quantify the pressure smoothing scale for the first time: we find λF = 79 kpc (comoving) at z = 3 for our fiducial thermal model. This statistic has the added advantage that it directly relates to observations of correlated Lyα forest absorption in close quasar pairs, recently proposed as a method to measure the pressure smoothing scale. Our results enable one to quantify the pressure smoothing scale in simulations, and ask meaningful questions about its dependence on reionization and thermal history. Accordingly, the standard description of the IGM in terms of the amplitude T0 and slope γ of the temperature-density relation T={T}0{(ρ /\\bar{ρ })}γ -1 should be augmented with a third pressure smoothing scale parameter λF.

  16. Preparation and characterization of optical-functional diblock copolymer brushes on hollow sphere surface via atom transfer radical polymerization

    SciTech Connect

    Wang, Li-Ping; Li, Wen-Zhi; Zhao, Li-Min; Zhang, Chun-Juan; Wang, Yan-Dong; Kong, Li-Li; Li, Ling-Ling

    2010-09-15

    The optical-functional poly(methyl methacrylate)-block-Tb complex diblock copolymer brushes grafted from hollow sphere surface via atom transfer radical polymerization were investigated in this work. A sufficient amount of azo initiator was introduced onto hollow sphere surface firstly. Then the monomer methyl methacrylate was polymerized via surface-initiated reverse atom transfer radical polymerization using azo group modified hollow sphere as initiator. Following, the poly(methyl methacrylate) modified hollow sphere was used as maroinitiator for surface-initiated atom transfer radical polymerization of Tb complex. The samples were characterized by Fourier transform infrared spectroscopy, hydrogen nuclear magnetic resonance, gel permeation chromatographer and transmission electron microscopy, respectively. The results indicated that the poly(methyl methacrylate) had grafted from hollow sphere surface and the average diameter of hollow core was about 1 {mu}m. The optical properties of the poly(methyl methacrylate)-block-Tb copolymer modified hollow sphere were also reported.

  17. Atomic Scale Surface Structure and Morphology of InAs Nanowire Crystal Superlattices: The Effect of Epitaxial Overgrowth

    PubMed Central

    2015-01-01

    While shell growth engineering to the atomic scale is important for tailoring semiconductor nanowires with superior properties, a precise knowledge of the surface structure and morphology at different stages of this type of overgrowth has been lacking. We present a systematic scanning tunneling microscopy (STM) study of homoepitaxial shell growth of twinned superlattices in zinc blende InAs nanowires that transforms {111}A/B-type facets to the nonpolar {110}-type. STM imaging along the nanowires provides information on different stages of the shell growth revealing distinct differences in growth dynamics of the crystal facets and surface structures not found in the bulk. While growth of a new surface layer is initiated simultaneously (at the twin plane interface) on the {111}A and {111}B nanofacets, the step flow growth proceeds much faster on {111}A compared to {111}B leading to significant differences in roughness. Further, we observe that the atomic scale structures on the {111}B facet is different from its bulk counterpart and that shell growth on this facet occurs via steps perpendicular to the ⟨112⟩B-type directions. PMID:25710727

  18. STM Observations at the Atomic Scale of a Tilt Grain Sub-Boundary on Highly Oriented Pyrolytic Graphite

    NASA Astrophysics Data System (ADS)

    Daulan, C.; Derré, A.; Flandrois, S.; Roux, J. C.; Saadaoui, H.

    1995-09-01

    We report here the first observations at the atomic scale of a symmetrical tilt grain sub-boundary with a STM. The edge dislocations observed at the atomic scale along the boundary line can be understood in the frame of geometrical models. These STM images also reveal a local modification of the charge density near the Fermi level in the junction area. Des observations à l'échelle atomique d'un sous-joint de grains de flexion ont été réalisées pour la première fois par microscopie à effet tunnel (STM). Des modèles géométriques ont permis d'interpréter le réseau de dislocations mis en évidence sur la ligne de jonction. Ces images STM révèlent également la modification locale de la densité volumique de charge près du niveau de Fermi dans la zone de jonction.

  19. Nanochemistry at the atomic scale revealed in hydrogen-induced semiconductor surface metallization.

    PubMed

    Derycke, Vincent; Soukiassian, Patrick G; Amy, Fabrice; Chabal, Yves J; D'angelo, Marie D; Enriquez, Hanna B; Silly, Mathieu G

    2003-04-01

    Passivation of semiconductor surfaces against chemical attack can be achieved by terminating the surface-dangling bonds with a monovalent atom such as hydrogen. Such passivation invariably leads to the removal of all surface states in the bandgap, and thus to the termination of non-metallic surfaces. Here we report the first observation of semiconductor surface metallization induced by atomic hydrogen. This result, established by using photo-electron and photo-absorption spectroscopies and scanning tunnelling techniques, is achieved on a Si-terminated cubic silicon carbide (SiC) surface. It results from competition between hydrogen termination of surface-dangling bonds and hydrogen-generated steric hindrance below the surface. Understanding the ingredient for hydrogen-stabilized metallization directly impacts the ability to eliminate electronic defects at semiconductor interfaces critical for microelectronics, provides a means to develop electrical contacts on high-bandgap chemically passive materials, particularly for interfacing with biological systems, and gives control of surfaces for lubrication, for example of nanomechanical devices.

  20. Atomic scale deformation in the solid surface induced by nanoparticle impacts

    NASA Astrophysics Data System (ADS)

    Xu, J.; Luo, J. B.; Lu, X. C.; Wang, L. L.; Pan, G. S.; Wen, S. Z.

    2005-06-01

    Nanoparticle impacts on an ultra-smooth surface always occur in nano-machining processes, such as polishing of a monocrystalline silicon wafer, which is an important process in the manufacture of semiconductors. A fundamental understanding of nanoparticle impacts on a solid surface is important to control and prevent the deformation of the surface. In this study, a cylindrical liquid jet containing de-ionized water and SiO2 nanoparticles impacts obliquely on a single crystal silicon surface at a speed of 50 m s-1. The microstructure of the impacted surface was examined using a high resolution transmission electron microscope, an atomic force microscope, etc. Some crystal defects, lattice distortion, grain refinement and rotation of grains in the surface layer of the silicon wafer after exposure for 30 s have been observed. However, when the exposure time is extended to 10 min, an amorphous layer containing crystal grains is exhibited in the subsurface, and many craters, scratches and atom pileups can be found in the surface.

  1. Cooperative effects and disorder: A scaling analysis of the spectrum of the effective atomic Hamiltonian

    NASA Astrophysics Data System (ADS)

    Bellando, L.; Gero, A.; Akkermans, E.; Kaiser, R.

    2014-12-01

    We study numerically the spectrum of the non-Hermitian effective Hamiltonian that describes the dipolar interaction of a gas of N ≫1 atoms with the radiation field. We analyze the interplay between cooperative effects and disorder for both scalar and vectorial radiation fields. We show that for dense gases, the resonance width distribution follows, both in the scalar and vectorial cases, a power law P (Γ ) ˜Γ-4 /3 that originates from cooperative effects between more than two atoms. This power law is different from the P (Γ ) ˜Γ-1 behavior, which has been considered as a signature of Anderson localization of light in random systems. We show that in dilute clouds, the center of the energy distribution is described by Wigner's semicircle law in the scalar and vectorial cases. For dense gases, this law is replaced in the vectorial case by the Laplace distribution. Finally, we show that in the scalar case the degree of resonance overlap increases as a power law of the system size for dilute gases, but decays exponentially with the system size for dense clouds.

  2. Large-scale quantum transport calculations for electronic devices with over ten thousand atoms

    NASA Astrophysics Data System (ADS)

    Lu, Wenchang; Lu, Yan; Xiao, Zhongcan; Hodak, Miro; Briggs, Emil; Bernholc, Jerry

    The non-equilibrium Green's function method (NEGF) has been implemented in our massively parallel DFT software, the real space multigrid (RMG) code suite. Our implementation employs multi-level parallelization strategies and fully utilizes both multi-core CPUs and GPU accelerators. Since the cost of the calculations increases dramatically with the number of orbitals, an optimal basis set is crucial for including a large number of atoms in the ``active device'' part of the simulations. In our implementation, the localized orbitals are separately optimized for each principal layer of the device region, in order to obtain an accurate and optimal basis set. As a large example, we calculated the transmission characteristics of a Si nanowire p-n junction. The nanowire is along (110) direction in order to minimize the number dangling bonds that are saturated by H atoms. Its diameter is 3 nm. The length of 24 nm is necessary because of the long-range screening length in Si. Our calculations clearly show the I-V characteristics of a diode, i.e., the current increases exponentially with forward bias and is near zero with backward bias. Other examples will also be presented, including three-terminal transistors and large sensor structures.

  3. Nanochemistry at the atomic scale revealed in hydrogen-induced semiconductor surface metallization

    NASA Astrophysics Data System (ADS)

    Derycke, Vincent; Soukiassian, Patrick G.; Amy, Fabrice; Chabal, Yves J.; D'Angelo, Marie D.; Enriquez, Hanna B.; Silly, Mathieu G.

    2003-04-01

    Passivation of semiconductor surfaces against chemical attack can be achieved by terminating the surface-dangling bonds with a monovalent atom such as hydrogen. Such passivation invariably leads to the removal of all surface states in the bandgap, and thus to the termination of non-metallic surfaces. Here we report the first observation of semiconductor surface metallization induced by atomic hydrogen. This result, established by using photo-electron and photo-absorption spectroscopies and scanning tunnelling techniques, is achieved on a Si-terminated cubic silicon carbide (SiC) surface. It results from competition between hydrogen termination of surface-dangling bonds and hydrogen-generated steric hindrance below the surface. Understanding the ingredient for hydrogen-stabilized metallization directly impacts the ability to eliminate electronic defects at semiconductor interfaces critical for microelectronics, provides a means to develop electrical contacts on high-bandgap chemically passive materials, particularly for interfacing with biological systems, and gives control of surfaces for lubrication, for example of nanomechanical devices.

  4. Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale.

    PubMed

    Zoberbier, Thilo; Chamberlain, Thomas W; Biskupek, Johannes; Suyetin, Mikhail; Majouga, Alexander G; Besley, Elena; Kaiser, Ute; Khlobystov, Andrei N

    2016-03-23

    The nature and dynamics of bonding between Fe, Ru, Os, and single-walled carbon nanotubes (SWNTs) is studied by aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM). The metals catalyze a wide variety of different transformations ranging from ejection of carbon atoms from the nanotube sidewall to the formation of hollow carbon shells or metal carbide within the SWNT, depending on the nature of the metal. The electron beam of AC-HRTEM serves the dual purpose of providing energy to the specimen and simultaneously enabling imaging of chemical transformations. Careful control of the electron beam parameters, energy, flux, and dose allowed direct comparison between the metals, demonstrating that their chemical reactions with SWNTs are determined by a balance between the cohesive energy of the metal particles and the strength of the metal-carbon σ- or π-bonds. The pathways of transformations of a given metal can be drastically changed by applying different electron energies (80, 40, or 20 keV), thus demonstrating AC-HRTEM as a new tool to direct and study chemical reactions. The understanding of interactions and bonding between SWNT and metals revealed by AC-HRTEM at the atomic level has important implications for nanotube-based electronic devices and catalysis.

  5. Characterization of clay scales forming in Philippine geothermal wells

    SciTech Connect

    Reyes, A.G. ); Cardile, C.M. )

    1989-01-01

    Smectite scales occur in 24 out of the 36 blocked wells located in Tongonan, Palinpinon and Bacon-Manito. These comprise 2-85% of the well scales and form at depths of 33-2620 m, where measured and fluid inclusion temperatures are 40-320{sup 0}C. Most, however, occur below the production casing show where temperatures are {ge}230{sup 0}C, often at depths coinciding with aquifers. The clay scales are compositionally and structurally different from the bentonite used in drilling, which is essentially sodium-rich montmorillonite. The clay deposits are expanding, generally disordered, and combine the characteristics of a montmorillonite, saponite and vermiculite in terms of reaction to cationic exchange treatments, structure and composition. Six types of clay scales are identified, but the predominant one, comprising 60-100% of the clay deposits in a well, is Mg- and Fe-rich and referred to as a vermiculitic species. The crystallinity, degree of disorder, textures, optical characteristics, structure and relative amounts of structural Al, Mg and Fe vary with time, temperature and fluid composition, but not with depth and measured pressure. Despite its variance from bentonite characteristics, one of the dominant suggested mechanisms of clay scale formation uses the drilling mud in the well as a substrate, from which the Mg- and Fe-rich clay evolves.

  6. The atomic-to-molecular transition and its relation to the scaling properties of galaxy discs in the local Universe

    NASA Astrophysics Data System (ADS)

    Fu, Jian; Guo, Qi; Kauffmann, Guinevere; Krumholz, Mark R.

    2010-12-01

    We extend the existing semi-analytic models of galaxy formation to track atomic and molecular gas in disc galaxies. Simple recipes for processes such as cooling, star formation, supernova feedback and chemical enrichment of the stars and gas are grafted on to dark matter halo merger trees derived from the Millennium Simulation. Each galactic disc is represented by a series of concentric rings. We assume that the surface density profile of an infalling gas in a dark matter halo is exponential, with scale radius rd that is proportional to the virial radius of the halo times its spin parameter λ. As the dark matter haloes grow through mergers and accretion, disc galaxies assemble from the inside out. We include two simple prescriptions for molecular gas formation processes in our models: one is based on the analytic calculations by Krumholz, McKee & Tumlinson, and the other is a prescription where the H2 fraction is determined by the pressure of the interstellar medium (ISM). Motivated by the observational results of Leroy et al., we adopt a star formation law in which in the regime where the molecular gas dominates the total gas surface density, and where atomic hydrogen dominates. We then fit these models to the radial surface density profiles of stars, HI and H2 drawn from recent high-resolution surveys of stars and gas in nearby galaxies. We explore how the ratios of atomic gas, molecular gas and stellar mass vary as a function of global galaxy scale parameters, including stellar mass, stellar surface density and gas surface density. We elucidate how the trends can be understood in terms of three variables that determine the partition of baryons in discs: the mass of the dark matter halo, the spin parameter of the halo and the amount of gas recently accreted from the external environment.

  7. Graphene-coated atomic force microscope tips for reliable nanoscale electrical characterization.

    PubMed

    Lanza, M; Bayerl, A; Gao, T; Porti, M; Nafria, M; Jing, G Y; Zhang, Y F; Liu, Z F; Duan, H L

    2013-03-13

    Graphene single-layer films are grown by chemical vapor deposition and transferred onto commercially available conductive tips for atomic force microscopy. Graphene-coated tips are much more resistant to both high currents and frictions than commercially available, metal-varnished, conductive atomic force microscopy tips, leading to much larger lifetimes and more reliable imaging due to a lower tip-sample interaction.

  8. Characterization of Atomic Structure, Relaxation and Phase Transformation Mechanisms in Bulk and Thin Film Amorphous Chalcogenides and Gallium Antimonide

    NASA Astrophysics Data System (ADS)

    Edwards, Trenton Gerard

    This dissertation details the characterization of the atomic structure, relaxation processes and phase transformation mechanisms in a variety of chalcogenide (selenides and tellurides) and other non-oxide (Ga-Sb alloys) glasses which are highly relevant to optoelectronic and phase change memory applications. One of the principal goals of these studies is to develop a fundamental, atomistic understanding of the structure-property relationships in these materials. Variable temperature Raman spectroscopy is used to the study the structure and its temperature dependent relaxation in GexSe100-x glasses and supercooled liquids with x ≤ 33.33 %. It is shown that the compositional dependence of the relative fractions of the edge- and corner-shared GeSe4 tetrahedra is fully consistent with a structural model based on random connectivity between the tetrahedral and chain elements. Temperature-dependent structural changes involve a progressive conversion of edge-shared to corner shared GeSe4 tetrahedra with decreasing equilibration temperature. The time scale of this structural conversion agrees with both enthalpy and shear relaxation near the glass transition. The temperature dependent change in the edge- vs. corner- sharing tetrahedral speciation is shown to be related to the production of configurational entropy, indicating a connection between structural relaxation, configurational entropy, and viscous flow. A combination of Raman and 77Se nuclear magnetic resonance (NMR) spectroscopy is applied to study the structure of a series of Se-deficient GexSe100-x glasses, with 42 ≥ x ≥ 33.33. Considerable violation of chemical order in the nearest-neighbor coordination environments of the constituent atoms is observed in the stoichiometric GeSe2 glass. On the other hand, the presence of a random distribution of Ge-Ge bonds can be inferred in the Se-deficient glasses. Furthermore, the results of this study conclusively indicate that the structure of these glasses is

  9. Characterization of protein immobilization on nanoporous gold using atomic force microscopy and scanning electron microscopy

    NASA Astrophysics Data System (ADS)

    Tan, Yih Horng; Schallom, John R.; Ganesh, N. Vijaya; Fujikawa, Kohki; Demchenko, Alexei V.; Stine, Keith J.

    2011-08-01

    Nanoporous gold (NPG), made by dealloying low carat gold alloys, is a relatively new nanomaterial finding application in catalysis, sensing, and as a support for biomolecules. NPG has attracted considerable interest due to its open bicontinuous structure, high surface-to-volume ratio, tunable porosity, chemical stability and biocompatibility. NPG also has the attractive feature of being able to be modified by self-assembled monolayers. Here we use scanning electron microscopy (SEM) and atomic force microscopy (AFM) to characterize a highly efficient approach for protein immobilization on NPG using N-hydroxysuccinimide (NHS) ester functionalized self-assembled monolayers on NPG with pore sizes in the range of tens of nanometres. Comparison of coupling under static versus flow conditions suggests that BSA (Bovine Serum Albumin) and IgG (Immunoglobulin G) can only be immobilized onto the interior surfaces of free standing NPG monoliths with good coverage under flow conditions. AFM is used to examine protein coverage on both the exterior and interior of protein modified NPG. Access to the interior surface of NPG for AFM imaging is achieved using a special procedure for cleaving NPG. AFM is also used to examine BSA immobilized on rough gold surfaces as a comparative study. In principle, the general approach described should be applicable to many enzymes, proteins and protein complexes since both pore sizes and functional groups present on the NPG surfaces are controllable.Nanoporous gold (NPG), made by dealloying low carat gold alloys, is a relatively new nanomaterial finding application in catalysis, sensing, and as a support for biomolecules. NPG has attracted considerable interest due to its open bicontinuous structure, high surface-to-volume ratio, tunable porosity, chemical stability and biocompatibility. NPG also has the attractive feature of being able to be modified by self-assembled monolayers. Here we use scanning electron microscopy (SEM) and atomic force

  10. Fabrication and characterization of mesoscale protein patterns using atomic force microscopy (AFM)

    NASA Astrophysics Data System (ADS)

    Gao, Pei

    2011-07-01

    A versatile AFM local oxidation lithography was developed for fabricating clean protein patterns ranging from nanometer to sub-millimeter scale on octadecyltrichlorosilane (OTS) layer of Si (100) wafer. This protein patterning method can generate bio-active protein pattern with a clean background without the need of the anti-fouling the surface or repetitive rinsing. As a model system, lysozyme protein patterns were investigated through their binding reactions with antibodies and aptamers by AFM. Polyclonal anti-lysozyme antibodies and anti-lysozyme aptamer are found to preferentially bind to the lysozyme molecules on the edge of a protein pattern before their binding to the interior ones. It was also demonstrated that the topography of the immobilized protein pattern affects the antibody binding direction. We found that the anti-lysozyme antibodies binding to the edge lysozyme molecules on the half-buried pattern started from the top but the binding on the extruded pattern started from the side because of their different spatial accessibility. In addition, after incubating lysozyme pattern with anti-lysozyme aptamer in buffer solution for enough long time, some fractal-shaped aptamer fibers with 1-6nm high and up to tens of micrometers long were formed by the self-assembling of aptamer molecules on the surface. The aptamer fibers anchor specifically on the edge of protein patterns, which originates from the biospecific recognition between the aptamer and its target protein. Once these edge-bound fibers have formed, they can serve as scaffolds for further assembly processes. We used these aptamer fibers as templates to fabricate palladium and streptavidin nanowires, which anchored on the pattern edges and never cross over or collapse over each other. The aptamer fiber scaffold potentially can lead to an effective means to fabricate and interface nanowires to existing surface patterns. KEYWORDS: Atomic Force Microscopy (AFM), Protein Patterns, Lysozyme, Aptamer

  11. Characterization of Cu{sub 6}Sn{sub 5} intermetallic powders produced by water atomization and powder heat treatment

    SciTech Connect

    Tongsri, Ruangdaj; Yotkaew, Thanyaporn; Krataitong, Rungtip; Wila, Pongsak; Sir-on, Autcharaporn; Muthitamongkol, Pennapa; Tosangthum, Nattaya

    2013-12-15

    Since the Cu{sub 6}Sn{sub 5} intermetallic shows its importance in industrial applications, the Cu{sub 6}Sn{sub 5} intermetallic-containing powders, produced by a powder processing route with a high production rate, were characterized. The route consisted of water atomization of an alloy melt (Cu–61 wt.% Sn) and subsequent heat treatment of the water-atomized powders. Characterization of the water-atomized powders and their heated forms was conducted by using X-ray diffraction, scanning electron microscopy and transmission electron microscopy. Fine water-atomized powder microstructures consisted of primary hexagonal η-Cu{sub 6.25}Sn{sub 5} dendrites coexisting with interdendritic η-Cu{sub 6.25}Sn{sub 5} + β-Sn eutectic. Solidification of fine melt droplets was governed by surface nucleation and growth of the primary hexagonal η-Cu{sub 6.25}Sn{sub 5} dendrites followed by η-Cu{sub 6.25}Sn{sub 5} + β-Sn eutectic solidification of the remnant liquid. In coarse melt droplets, nucleation and growth of primary ε-Cu{sub 3}Sn dendrites were followed by peritectic reaction (ε-Cu{sub 3}Sn + liquid → η-Cu{sub 6.25}Sn{sub 5}) or direct crystallization of η-Cu{sub 6.25}Sn{sub 5} phase from the undercooled melt. Finally, the η-Cu{sub 6.25}Sn{sub 5} + β-Sn eutectic solidification of the remnant liquid occurred. Heating of the water-atomized powders at different temperatures resulted in microstructural homogenization. The water-atomized powders with mixed phases were transformed to powders with single monoclinic ή-Cu{sub 6}Sn{sub 5} phase. - Highlights: • The Cu{sub 6}Sn{sub 5} intermetallic powder production route was proposed. • Single phase Cu{sub 6}Sn{sub 5} powders could be by water atomization and heating. • Water-atomized Cu–Sn powders contained mixed Cu–Sn phases. • Solidification and heat treatment of water-atomized Cu–Sn powders are explained.

  12. Comparison of static length scales characterizing the glass transition.

    PubMed

    Biroli, Giulio; Karmakar, Smarajit; Procaccia, Itamar

    2013-10-18

    The dramatic dynamic slowing down associated with the glass transition is considered by many to be related to the existence of a static length scale that grows when temperature decreases. Defining, identifying, and measuring such a length is a subtle problem. Recently, two proposals, based on very different insights regarding the relevant physics, were put forward. One approach is based on the point-to-set correlation technique and the other on the scale where the lowest eigenvalue of the Hessian matrix becomes sensitive to disorder. Here we present numerical evidence that the two approaches might result in the same identical length scale. This provides mutual support for their relevance and, at the same time, raises interesting theoretical questions, discussed in the conclusion.

  13. Atomic scale modeling of defect production and microstructure evolution in irradiated metals

    SciTech Connect

    Diaz de la Rubia, T.; Soneda, N.; Shimomura, Y.

    1997-04-01

    Irradiation effects in materials depend in a complex way on the form of the as-produced primary damage state and its spatial and temporal evolution. Thus, while collision cascades produce defects on a time scale of tens of picosecond, diffusion occurs over much longer time scales, of the order of seconds, and microstructure evolution over even longer time scales. In this report the authors present work aimed at describing damage production and evolution in metals across all the relevant time and length scales. They discuss results of molecular dynamics simulations of displacement cascades in Fe and V. They show that interstitial clusters are produced in cascades above 5 keV, but not vacancy clusters. Next, they discuss the development of a kinetic Monte Carlo model that enables calculations of damage evolution over much longer time scales (1000`s of s) than the picosecond lifetime of the cascade. They demonstrate the applicability of the method by presenting predictions on the fraction of freely migrating defects in {alpha}Fe during irradiation at 600 K.

  14. Atomic layer epitaxy group IV materials: Surface processes, thin films, devices and their characterization

    NASA Astrophysics Data System (ADS)

    Davis, Robert F.; Bedair, Salah; El-Masry, Nadia; Glass, Jeffrey T.

    1993-06-01

    The maximum temperature at which self-terminating monolayers of Si can be formed on Si(100) from Si2H6 has been determined to be 570 deg C. As such, the chemical reactivity of C2H4 has been determined to be insufficient at this temperature, and acetylene has been selected as the successor C precursor due to its superior reactivity and chemisorption properties. A cryogenic purifier for removing acetone has been commissioned. Trenched Si(100) wafers are also being made to assess the ALE process for sidewall deposition uniformity and future bipolar devices. Nonstoichiometric, Si-rich SiC has been produced with an associated decrease in the band gap. An AES/XPS UHV analytical system and associated ALE deposition system has been commissioned and integrated into a much larger surface science system. These dual systems will allow a thorough study and characterization of both the initial nucleation of SiC and the overall ALE growth process of SiC. Tetramethylsilane and hexamethyldisilane have been deposited onto Si substrates in a hot filament CVD chamber to investigate their ability to promote ALE of diamond under DC biasing and a variety of system parameters. An electron gun and heating stage has been added to the growth chamber to enable AES and substrate heating. Good quality diamond films have been nucleated on deposited interlayers of both precursor compounds. The films have been examined by SEM and Raman spectroscopy. Good quality epitaxial films of CeO2 have been grown on Si(111) using laser ablation. Atomically clean substrates and slow growth rates were determined necessary for epitaxy.

  15. The Characterization of Grade PCEA Recycle Graphite Pilot Scale Billets

    SciTech Connect

    Burchell, Timothy D; Pappano, Peter J

    2010-10-01

    Here we report the physical properties of a series specimens machined from pilot scale (~ 152 mm diameter x ~305 mm length) grade PCEA recycle billets manufactured by GrafTech. The pilot scale billets were processed with increasing amounts of (unirradiated) graphite (from 20% to 100%) introduced to the formulation with the goal of determining if large fractions of recycle graphite have a deleterious effect on properties. The properties determined include Bulk Density, Electrical Resistivity, Elastic (Young s) Modulus, and Coefficient of Thermal Expansion. Although property variations were observed to be correlated with the recycle fraction, the magnitude of the variations was noted to be small.

  16. CHARACTERIZATION OF DWPF MELTER OFF-GAS QUENCHER AND STEAM ATOMIZED SCRUBBER DEPOSIT SAMPLES

    SciTech Connect

    Zeigler, K; Ned Bibler, N

    2007-06-06

    This report summarizes the results from the characterization of deposits from the inlets of the primary off-gas Quencher and Steam Atomized Scrubber (SAS) in the Defense Waste Processing Facility (DWPF), as requested by a technical assistance request. DWPF requested elemental analysis and compound identification to help determine the potential causes for the substance formation. This information will be fed into Savannah River National Laboratory modeling programs to determine if there is a way to decrease the formation of the deposits. The general approach to the characterization of these samples included x-ray diffraction (XRD), scanning electron microscopy (SEM), and chemical analysis. The following conclusions are drawn from the analytical results found in this report: (1) The deposits are not high level waste glass from the DWPF melt pool based on comparison of the compositions of deposits to the composition of a sample of glass taken from the pour stream of the melter during processing of Sludge Batch 3. (2) Chemical composition results suggest that the deposits are probably a combination of sludge and frit particles entrained in the off-gas. (3) Gamma emitters, such as Co-60, Cs-137, Eu-154, Am-241, and Am-243 were detected in both the Quencher and SAS samples with Cs-137 having the highest concentration of the gamma emitters. (4) No evidence existed for accumulation of fissile material (U-233, U-235, and Pu-239) relative to Fe in either deposit. (5) XRD results indicated both samples were primarily amorphorous and contained some crystals of the iron oxides, hematite and magnetite (Fe{sub 2}O{sub 3} and Fe(Fe{sub 2}O{sub 4})), along with sodium nitrate (NaNO{sub 3}). The other main crystalline compound in the SAS deposit was mercurous chloride. The main crystalline compound in the Quencher deposit was a uranium oxide compound. These are all sludge components. (6) SEM analysis of the Quencher deposit revealed crystalline uranium compounds within the sample

  17. Characterizing Sources of Uncertainty in Item Response Theory Scale Scores

    ERIC Educational Resources Information Center

    Yang, Ji Seung; Hansen, Mark; Cai, Li

    2012-01-01

    Traditional estimators of item response theory scale scores ignore uncertainty carried over from the item calibration process, which can lead to incorrect estimates of the standard errors of measurement (SEMs). Here, the authors review a variety of approaches that have been applied to this problem and compare them on the basis of their statistical…

  18. Characterizing the intrinsic correlations of scale-free networks

    NASA Astrophysics Data System (ADS)

    de Brito, J. B.; Sampaio Filho, C. I. N.; Moreira, A. A.; Andrade, J. S.

    2016-08-01

    When studying topological or dynamical properties of random scale-free networks, it is tacitly assumed that degree-degree correlations are not present. However, simple constraints, such as the absence of multiple edges and self-loops, can give rise to intrinsic correlations in these structures. In the same way that Fermionic correlations in thermodynamic systems are relevant only in the limit of low temperature, the intrinsic correlations in scale-free networks are relevant only when the extreme values for the degrees grow faster than the square root of the network size. In this situation, these correlations can significantly affect the dependence of the average degree of the nearest neighbors of a given vertex on this vertices degree. Here, we introduce an analytical approach that is capable to predict the functional form of this property. Moreover, our results indicate that random scale-free network models are not self-averaging, that is, the second moment of their degree distribution may vary orders of magnitude among different realizations. Finally, we argue that the intrinsic correlations investigated here may have profound impact on the critical properties of random scale-free networks.

  19. Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

    PubMed

    Pham, Van-Thai; Penfold, Thomas J; van der Veen, Renske M; Lima, Frederico; El Nahhas, Amal; Johnson, Steve L; Beaud, Paul; Abela, Rafael; Bressler, Christian; Tavernelli, Ivano; Milne, Christopher J; Chergui, Majed

    2011-08-17

    Picosecond and femtosecond X-ray absorption spectroscopy is used to probe the changes of the solvent shell structure upon electron abstraction of aqueous iodide using an ultrashort laser pulse. The transient L(1,3) edge EXAFS at 50 ps time delay points to the formation of an expanded water cavity around the iodine atom, in good agreement with classical and quantum mechanical/molecular mechanics (QM/MM) molecular dynamics (MD) simulations. These also show that while the hydrogen atoms pointed toward iodide, they predominantly point toward the bulk solvent in the case of iodine, suggesting a hydrophobic behavior. This is further confirmed by quantum chemical (QC) calculations of I(-)/I(0)(H(2)O)(n=1-4) clusters. The L(1) edge sub-picosecond spectra point to the existence of a transient species that is not present at 50 ps. The QC calculations and the QM/MM MD simulations identify this transient species as an I(0)(OH(2)) complex inside the cavity. The simulations show that upon electron abstraction most of the water molecules move away from iodine, while one comes closer to form the complex that lives for 3-4 ps. This time is governed by the reorganization of the main solvation shell, basically the time it takes for the water molecules to reform an H-bond network. Only then is the interaction with the solvation shell strong enough to pull the water molecule of the complex toward the bulk solvent. Overall, much of the behavior at early times is determined by the reorientational dynamics of water molecules and the formation of a complete network of hydrogen bonded molecules in the first solvation shell.

  20. Atomic Scale Control of Competing Electronic Phases in Ultrathin Correlated Oxides

    NASA Astrophysics Data System (ADS)

    Shen, Kyle

    2015-03-01

    Ultrathin epitaxial thin films offer a number of unique advantages for engineering the electronic properties of correlated transition metal oxides. For example, atomically thin films can be synthesized to artificially confine electrons in two dimensions. Furthermore, using a substrate with a mismatched lattice constant can impose large biaxial strains of larger than 3% (Δa / a), much larger than can achieved in bulk single crystals. Since these dimensionally confined or strained systems may necessarily be less than a few unit cells thick, investigating their properties and electronic structure can be particularly challenging. We employ a combination of reactive oxide molecular beam epitaxy (MBE) and angle-resolved photoemission spectroscopy (ARPES) to investigate how dimensional confinement and epitaxial strain can be used to manipulate electronic properties and structure in correlated transition metal oxide thin films. We describe some of our recent work manipulating and studying the electronic structure of ultrathin LaNiO3 through a thickness-driven metal-insulator transition between three and two unit cells (Nature Nanotechnology 9, 443, 2014), where coherent Fermi liquid-like quasiparticles are suppressed at the metal-insulator transition observed in transport. We also will describe some recent unpublished work using epitaxial strain to drive a Lifshitz transition in atomically thin films of the spin-triplet ruthenate superconductor Sr2RuO4, where we also can dramatically alter the quasiparticle scattering rates and drive the system towards non-Fermi liquid behavior near the critical point (B. Burganov, C. Adamo, in preparation). Funding provided by the Office of Naval Research and Air Force Office of Scientific Research.