Atomic-scale imaging of DNA using scanning tunnelling microscopy.

PubMed

Driscoll, R J; Youngquist, M G; Baldeschwieler, J D

1990-07-19

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

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

NASA Astrophysics Data System (ADS)

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

2016-05-01

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

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.

The Chip-Scale Atomic Clock - Recent Development Progress

DTIC Science & Technology

2004-09-01

35th Annual Precise Time and Time Interval (PTTI) Meeting 467 THE CHIP-SCALE ATOMIC CLOCK – RECENT DEVELOPMENT PROGRESS R. Lutwak ...1] R. Lutwak , et al., 2003, “The Chip-Scale Atomic Clock – Coherent Population Trapping vs. Conventional Interrogation,” in

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.

Interplay between Mechanics, Electronics, and Energetics in Atomic-Scale Junctions

NASA Astrophysics Data System (ADS)

Aradhya, Sriharsha V.

atomic-size junctions that are otherwise difficult to fabricate using conventional lithographic techniques. In addition to the instrumentation, we have developed new algorithmic routines to perform statistical analyses of force data, with varying degrees of reliance on the conductance signatures. The key results presented in this thesis include our measurements with gold metallic contacts, through which we are able to rigorously characterize the stiffness and maximum forces sustained by gold single atomic contacts and many different gold-molecule-gold single-molecule junctions. In our experiments with silver metallic contacts we use statistical correlations in conductance to distinguish between pristine and oxygen-contaminated silver single atomic contacts. This allows us to separately obtain mechanical information for each of these structural motifs. The independently measured force data also provides new insights about atomic-scale junctions that are not possible to obtain through conductance measurements alone. Using a systematically designed set of molecules, we are able to demonstrate that quantum interference is not quenched in single-molecule junctions even at room temperature and ambient conditions. We have also been successful in conducting one of the first quantitative measurements of van der Waals forces at the metal-molecule interface at the single-molecule level. Finally, towards the end of this thesis, we present a general analytical framework to quantitatively reconstruct the binding energy curves of atomic-scale junctions directly from experiments, thereby unifying all of our mechanical measurements. I conclude with a summary of the work presented in this thesis, and an outlook for potential future studies that could be guided by this work.

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

NASA Astrophysics Data System (ADS)

Waind, Travis

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

Trapped atom number in millimeter-scale magneto-optical traps

NASA Astrophysics Data System (ADS)

Hoth, Gregory W.; Donley, Elizabeth A.; Kitching, John

2012-06-01

For compact cold-atom instruments, it is desirable to trap a large number of atoms in a small volume to maximize the signal-to-noise ratio. In MOTs with beam diameters of a centimeter or larger, the slowing force is roughly constant versus velocity and the trapped atom number scales as d^4. For millimeter-scale MOTs formed from pyramidal reflectors, a d^6 dependence has been observed [Pollack et al., Opt. Express 17, 14109 (2009)]. A d^6 scaling is expected for small MOTs, where the slowing force is proportional to the atom velocity. For a 1 mm diameter MOT, a d^6 scaling results in 10 atoms, and the difference between a d^4 and a d^6 dependence corresponds to a factor of 1000 in atom number and a factor of 30 in the signal-to-noise ratio. We have observed >10^4 atoms in 1 mm diameter MOTs, consistent with a d^4 dependence. We are currently performing measurements for sub-mm MOTs to determine where the d^4 to d^6 crossover occurs in our system. We are also exploring MOTs based on linear polarization, which can potentially produce stronger slowing forces due to stimulated emission [Emile et al., Europhys. Lett. 20, 687 (1992)]. It may be possible to trap more atoms in small volumes with this method, since high intensities can be easily achieved.

Chip-Scale Atomic Magnetometers

NASA Astrophysics Data System (ADS)

Knappe, Svenja

2010-03-01

Atomic magnetometers have reached sensitivities rivaling those of superconducting quantum interference devices (SQUIDs) in some frequency ranges [1]. A major advancement in atomic magnetometry was made possible by implementing interrogation schemes that suppress spin-exchange collisions between the alkali atoms [2]. Good signal-to-noise can be achieved by operation at very high alkali densities. At the same time, it introduces the challenge to create uniform spin-polarization and monitor the atomic precession about the magnetic field in atomic vapors with large optical densities. Off-resonant detection of the polarization rotation rather than the absorption is essential to operate in this regime. By use of microfabrication methods, we are miniaturizing such atomic magnetometers. They consist of miniature vapor cells with volumes of a few cubic millimeters integrated with micro-optical components. We present the advancement in sensitivities of such devices over nearly four orders of magnitude [3]. This allows for small low-power room-temperature devices with sensitivities that get close to those of SQUIDs in the frequency range around 100 Hz. We outline the current performance of chip-scale atomic magnetometers and the major challenges. Apart from efficient pumping and probing at high optical densities, these include magnetic noise caused by several sensor components and environmental factors, noise on the light fields, as well as magnetic fields from current-carrying parts, such as heaters, lasers, and photodetectors.[4pt] [1] Allred et al., Phys. Rev. Lett. 89, 130801 (2002) [0pt] [2] Happer and Tam, Phys. Rev. A 16, 1877 (1977) [0pt] [3] Griffith et al., Appl. Phys. Lett 94, 023502 (2009)

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.

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.

Materials-by-design: computation, synthesis, and characterization from atoms to structures

NASA Astrophysics Data System (ADS)

Yeo, Jingjie; Jung, Gang Seob; Martín-Martínez, Francisco J.; Ling, Shengjie; Gu, Grace X.; Qin, Zhao; Buehler, Markus J.

2018-05-01

In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is ‘plenty of room at the bottom’ for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization. This paper reviews how this paradigm creates the possibility to develop materials according to specific, rational designs from the molecular to the macroscopic scale. We discuss promising techniques in experimental small-scale material synthesis and large-scale fabrication methods to manipulate atomistic or macroscale structures, which can be designed by computational modeling. These include recombinant protein technology to produce peptides and proteins with tailored sequences encoded by recombinant DNA, self-assembly processes induced by conformational transition of proteins, additive manufacturing for designing complex structures, and qualitative and quantitative characterization of materials at different length scales. We describe important material characterization techniques using numerous methods of spectroscopy and microscopy. We detail numerous multi-scale computational modeling techniques that complements these experimental techniques: DFT at the atomistic scale; fully atomistic and coarse-grain molecular dynamics at the molecular to mesoscale; continuum modeling at the macroscale. Additionally, we present case studies that utilize experimental and computational approaches in an integrated manner to broaden our understanding of the properties of two-dimensional materials and materials based on silk and silk-elastin-like proteins.

Preparation and characterization of ultraflat Pt facets by atom-height-resolved differential optical microscopy

NASA Astrophysics Data System (ADS)

Azhagurajan, M.; Wen, R.; Kim, Y. G.; Itoh, T.; Sashikata, K.; Itaya, K.

2015-01-01

We recently demonstrated that improvements to our technique, laser confocal microscopy with differential interference microscopy (LCM-DIM), has rendered it fully capable of resolving monatomic steps with heights of ca. 0.25 nm on Au(111) and Pd(111) surfaces, even as low as 0.14 nm on Si(100), in aqueous solution. In this paper, we describe in detail a method to prepare and characterize, via atomic-layer-resolved LCM-DIM, ultraflat Pt(111) and Pt(100) facets over a wide surface area. The preparation of ultraflat surfaces is important in the characterization at the atomic scale of electrochemical processes under reaction conditions. To showcase the elegance of LCM-DIM, the anodic dissolution of Pt in aqueous HCl is briefly recounted.

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

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

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

Abstract 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 nm 2with the acquisition time of ~2 s or less. Here we report the details of this method, and, inmore » 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 SrTiO 3in [001] projection for 200 keV electrons.« less

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

DOE PAGES

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

2017-02-23

Abstract 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 nm 2with the acquisition time of ~2 s or less. Here we report the details of this method, and, inmore » 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 SrTiO 3in [001] projection for 200 keV electrons.« less

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

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

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.

Mechanistic characterization of chloride interferences in electrothermal atomization systems

USGS Publications Warehouse

Shekiro, J.M.; Skogerboe, R.K.; Taylor, Howard 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.

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.

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

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.

The Chip-Scale Atomic Clock - Low-Power Physics Package

DTIC Science & Technology

2004-12-01

36th Annual Precise Time and Time Interval (PTTI) Meeting 339 THE CHIP-SCALE ATOMIC CLOCK – LOW-POWER PHYSICS PACKAGE R. Lutwak ...pdf/documents/ds-x72.pdf [2] R. Lutwak , D. Emmons, W. Riley, and R. M. Garvey, 2003, “The Chip-Scale Atomic Clock – Coherent Population Trapping vs...2002, Reston, Virginia, USA (U.S. Naval Observatory, Washington, D.C.), pp. 539-550. [3] R. Lutwak , D. Emmons, T. English, and W. Riley, 2004

Platinum clusters with precise numbers of atoms for preparative-scale catalysis.

PubMed

Imaoka, Takane; Akanuma, Yuki; Haruta, Naoki; Tsuchiya, Shogo; Ishihara, Kentaro; Okayasu, Takeshi; Chun, Wang-Jae; Takahashi, Masaki; Yamamoto, Kimihisa

2017-09-25

Subnanometer noble metal clusters have enormous potential, mainly for catalytic applications. Because a difference of only one atom may cause significant changes in their reactivity, a preparation method with atomic-level precision is essential. Although such a precision with enough scalability has been achieved by gas-phase synthesis, large-scale preparation is still at the frontier, hampering practical applications. We now show the atom-precise and fully scalable synthesis of platinum clusters on a milligram scale from tiara-like platinum complexes with various ring numbers (n = 5-13). Low-temperature calcination of the complexes on a carbon support under hydrogen stream affords monodispersed platinum clusters, whose atomicity is equivalent to that of the precursor complex. One of the clusters (Pt 10 ) exhibits high catalytic activity in the hydrogenation of styrene compared to that of the other clusters. This method opens an avenue for the application of these clusters to preparative-scale catalysis.The catalytic activity of a noble metal nanocluster is tied to its atomicity. Here, the authors report an atom-precise, fully scalable synthesis of platinum clusters from molecular ring precursors, and show that a variation of only one atom can dramatically change a cluster's reactivity.

Atomic-scale evidence for displacive disorder in bismuth zinc niobate pyrochlore.

PubMed

Jia, Chun-Lin; Jin, Lei; Chen, Yue-Hua; Urban, Knut W; Wang, Hong

2018-05-30

Pyrochlores characterized by the chemical formula A 2 B 2 O 7 form an extended class of materials with interesting physical and chemical properties. The compound Bi 1.5 ZnNb 1.5 O 7 is prototypical. Its excellent dielectric properties make it attractive, e.g. for capacitors, tunable microwave devices and electric-energy storage equipment. Bi 1.5 ZnNb 1.5 O 7 shows an intriguing frequency-dispersive dielectric relaxation at 50 K ≤ T ≤ 250 K, which has been studied intensively but is still not fully understood. In this first study on a pyrochlore by atomic-resolution transmission electron microscopy we observe the Bi atoms on A sites since, due to their low nuclear charge, the contribution of Zn atoms to the contrast of these sites is negligible. We find in our [1¯00]and [112] oriented images that the position of the atomic intensity maxima do not coincide with the projected Wyckoff positions of the basic pyrochlore lattice. This supplies atomic-scale evidence for displacive disorder on split A-type sites. The Bi atoms are sessile, only occasionally we observe in time sequences of images jumps between individual split-site positions. The apertaining jump rate of the order of 0.1-1 Hz is by ten orders of magnitude lower than the values derived in the literature from Arrhenius plots of the low-temperature dielectric relaxation data. It is argued that these jumps are radiation induced. Therefore our observations are ruling out a contribution of Bi-atom jumps to low-temperature dielectric A sites-related relaxation. It is suggested that this relaxation is mediated by jumps of Zn atoms. Copyright © 2018. Published by Elsevier B.V.

Atomic force microscopy-based characterization and design of biointerfaces

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

An ignition key for atomic-scale engines

NASA Astrophysics Data System (ADS)

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

2012-10-01

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.

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

DOE PAGES

Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F.; ...

2016-03-04

Chemical imaging at the atomic-scale provides a useful real-space approach to chemically investigate solid crystal structures, and has been recently demonstrated in aberration corrected scanning transmission electron microscopy (STEM). Atomic-scale chemical imaging by STEM using energy-dispersive X-ray spectroscopy (EDS) offers easy data interpretation with a one-to-one correspondence between image and structure but has a severe shortcoming due to the poor efficiency of X-ray generation and collection. As a result, it requires a long acquisition time of typical > few 100 seconds, limiting its potential applications. Here we describe the development of an atomic-scale STEM EDS chemical imaging technique that cutsmore » the acquisition time to one or a few seconds, efficiently reducing the acquisition time by more than 100 times. This method was demonstrated using LaAlO 3 (LAO) as a model crystal. Applying this method to the study of phase transformation induced by electron-beam radiation in a layered lithium transition-metal (TM) oxide, i.e., Li[Li 0.2Ni 0.2Mn 0.6]O 2 (LNMO), a cathode materials for lithium-ion batteries, we obtained a time-series of the atomic-scale chemical imaging, showing the transformation progressing by preferably jumping of Ni atoms from the TM layers into the Li-layers. The new capability offers an opportunity for temporal, atomic-scale chemical mapping of crystal structures for the investigation of materials susceptible to electron irradiation as well as phase transformation and dynamics at the atomic-scale.« less

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.

Atomic-scale phase composition through multivariate statistical analysis of atom probe tomography data.

PubMed

Keenan, Michael R; Smentkowski, Vincent S; Ulfig, Robert M; Oltman, Edward; Larson, David J; Kelly, Thomas F

2011-06-01

We demonstrate for the first time that multivariate statistical analysis techniques can be applied to atom probe tomography data to estimate the chemical composition of a sample at the full spatial resolution of the atom probe in three dimensions. Whereas the raw atom probe data provide the specific identity of an atom at a precise location, the multivariate results can be interpreted in terms of the probabilities that an atom representing a particular chemical phase is situated there. When aggregated to the size scale of a single atom (∼0.2 nm), atom probe spectral-image datasets are huge and extremely sparse. In fact, the average spectrum will have somewhat less than one total count per spectrum due to imperfect detection efficiency. These conditions, under which the variance in the data is completely dominated by counting noise, test the limits of multivariate analysis, and an extensive discussion of how to extract the chemical information is presented. Efficient numerical approaches to performing principal component analysis (PCA) on these datasets, which may number hundreds of millions of individual spectra, are put forward, and it is shown that PCA can be computed in a few seconds on a typical laptop computer.

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

NASA Astrophysics Data System (ADS)

Niu, Tianchao; Zhang, Jialin; Chen, Wei

2017-12-01

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

The Chip-Scale Atomic Clock - Prototype Evaluation

DTIC Science & Technology

2007-11-01

39th Annual Precise Time and Time Interval (PTTI) Meeting THE CHIP-SCALE ATOMIC CLOCK – PROTOTYPE EVALUATION R. Lutwak *, A. Rashed...been supported by the Defense Advanced Research Projects Agency, Contract # NBCHC020050. REFERENCES [1] R. Lutwak , D. Emmons, W. Riley, and...D.C.), pp. 539-550. [2] R. Lutwak , D. Emmons, T. English, W. Riley, A. Duwel, M. Varghese, D. K. Serkland, and G. M. Peake, 2004, “The Chip-Scale

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.

Atomic-scale defects and electronic properties of a transferred synthesized MoS2 monolayer

NASA Astrophysics Data System (ADS)

Delač Marion, Ida; Čapeta, Davor; Pielić, Borna; Faraguna, Fabio; Gallardo, Aurelio; Pou, Pablo; Biel, Blanca; Vujičić, Nataša; Kralj, Marko

2018-07-01

MoS2 monolayer samples were synthesized on a SiO2/Si wafer and transferred to Ir(111) for nano-scale characterization. The samples were extensively characterized during every step of the transfer process, and MoS2 on the final substrate was examined down to the atomic level by scanning tunneling microscopy (STM). The procedures conducted yielded high-quality monolayer MoS2 of milimeter-scale size with an average defect density of 2 × 1013 cm–2. The lift-off from the growth substrate was followed by a release of the tensile strain, visible in a widening of the optical band gap measured by photoluminescence. Subsequent transfer to the Ir(111) surface led to a strong drop of this optical signal but without further shifts of characteristic peaks. The electronic band gap was measured by scanning tunneling spectroscopy (STS), revealing n-doping and lateral nano-scale variations. The combined use of STM imaging and density functional theory (DFT) calculations allows us to identify the most recurring point-like defects as S vacancies.

Atomic-scale defects and electronic properties of a transferred synthesized MoS2 monolayer.

PubMed

Delač Marion, Ida; Čapeta, Davor; Pielić, Borna; Faraguna, Fabio; Gallardo, Aurelio; Pou, Pablo; Biel, Blanca; Vujičić, Nataša; Kralj, Marko

2018-07-27

MoS 2 monolayer samples were synthesized on a SiO 2 /Si wafer and transferred to Ir(111) for nano-scale characterization. The samples were extensively characterized during every step of the transfer process, and MoS 2 on the final substrate was examined down to the atomic level by scanning tunneling microscopy (STM). The procedures conducted yielded high-quality monolayer MoS 2 of milimeter-scale size with an average defect density of 2 × 10 13 cm -2 . The lift-off from the growth substrate was followed by a release of the tensile strain, visible in a widening of the optical band gap measured by photoluminescence. Subsequent transfer to the Ir(111) surface led to a strong drop of this optical signal but without further shifts of characteristic peaks. The electronic band gap was measured by scanning tunneling spectroscopy (STS), revealing n-doping and lateral nano-scale variations. The combined use of STM imaging and density functional theory (DFT) calculations allows us to identify the most recurring point-like defects as S vacancies.

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.

Atomic oxygen production scaling in a nanosecond-pulsed externally grounded dielectric barrier plasma jet

NASA Astrophysics Data System (ADS)

Sands, Brian; Schmidt, Jacob; Ganguly, Biswa; Scofield, James

2014-10-01

Atomic oxygen production is studied in a capillary dielectric barrier plasma jet that is externally grounded and driven with a 20-ns risetime positive unipolar pulsed voltage at pulse repetition rates up to 25 kHz. The power coupled to the discharge can be easily increased by increasing the pulse repetition rate. At a critical turnover frequency, determined by the net energy density coupled to the discharge, the plasma chemistry abruptly changes. This is indicated by increased plasma conductance and a transition in reactive oxygen species production from an ozone-dominated production regime below the turnover frequency to atomic-oxygen-dominated production at higher pulse rates. Here, we characterize atomic oxygen production scaling using spatially- and temporally-resolved two-photon absorption laser-induced-fluorescence (TALIF). Quantitative results are obtained via calibration with xenon using a similar laser excitation and collection system. These results are compared with quantitative ozone and discharge power measurements using a helium gas flow with oxygen admixtures up to 3%.

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.

Delaminated graphene at silicon carbide facets: atomic scale imaging and spectroscopy.

PubMed

Nicotra, Giuseppe; Ramasse, Quentin M; Deretzis, Ioannis; La Magna, Antonino; Spinella, Corrado; Giannazzo, Filippo

2013-04-23

Atomic-resolution structural and spectroscopic characterization techniques (scanning transmission electron microscopy and electron energy loss spectroscopy) are combined with nanoscale electrical measurements (conductive atomic force microscopy) to study at the atomic scale the properties of graphene grown epitaxially through the controlled graphitization of a hexagonal SiC(0001) substrate by high temperature annealing. This growth technique is known to result in a pronounced electron-doping (∼10(13) cm(-2)) of graphene, which is thought to originate from an interface carbon buffer layer strongly bound to the substrate. The scanning transmission electron microscopy analysis, carried out at an energy below the knock-on threshold for carbon to ensure no damage is imparted to the film by the electron beam, demonstrates that the buffer layer present on the planar SiC(0001) face delaminates from it on the (112n) facets of SiC surface steps. In addition, electron energy loss spectroscopy reveals that the delaminated layer has a similar electronic configuration to purely sp2-hybridized graphene. These observations are used to explain the local increase of the graphene sheet resistance measured around the surface steps by conductive atomic force microscopy, which we suggest is due to significantly lower substrate-induced doping and a resonant scattering mechanism at the step regions. A first-principles-calibrated theoretical model is proposed to explain the structural instability of the buffer layer on the SiC facets and the resulting delamination.

The chip-scale atomic clock : prototype evaluation.

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

Mescher, Mark; Varghese, Mathew; Lutwak, Robert

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.

Atomic-scale visualization of oxide thin-film surfaces.

PubMed

Iwaya, Katsuya; Ohsawa, Takeo; Shimizu, Ryota; Okada, Yoshinori; Hitosugi, Taro

2018-01-01

The interfaces of complex oxide heterostructures exhibit intriguing phenomena not observed in their constituent materials. The oxide thin-film growth of such heterostructures has been successfully controlled with unit-cell precision; however, atomic-scale understandings of oxide thin-film surfaces and interfaces have remained insufficient. We examined, with atomic precision, the surface and electronic structures of oxide thin films and their growth processes using low-temperature scanning tunneling microscopy. Our results reveal that oxide thin-film surface structures are complicated in contrast to the general perception and that atomically ordered surfaces can be achieved with careful attention to the surface preparation. Such atomically ordered oxide thin-film surfaces offer great opportunities not only for investigating the microscopic origins of interfacial phenomena but also for exploring new surface phenomena and for studying the electronic states of complex oxides that are inaccessible using bulk samples.

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

NASA Astrophysics Data System (ADS)

Berkels, Benjamin; Wirth, Benedikt

2017-09-01

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

Solid-State Diffusional Behaviors of Functional Metal Oxides at Atomic Scale.

PubMed

Chen, Jui-Yuan; Huang, Chun-Wei; Wu, Wen-Wei

2018-02-01

Metal/metal oxides have attracted extensive research interest because of their combination of functional properties and compatibility with industry. Diffusion and thermal reliability have become essential issues that require detailed study to develop atomic-scaled functional devices. In this work, the diffusional reaction behavior that transforms piezoelectric ZnO into magnetic Fe 3 O 4 is investigated at the atomic scale. The growth kinetics of metal oxides are systematically studied through macro- and microanalyses. The growth rates are evaluated by morphology changes, which determine whether the growth behavior was a diffusion- or reaction-controlled process. Furthermore, atom attachment on the kink step is observed at the atomic scale, which has important implications for the thermodynamics of functional metal oxides. Faster growth planes simultaneously decrease, which result in the predominance of low surface energy planes. These results directly reveal the atomic formation process of metal oxide via solid-state diffusion. In addition, the nanofabricated method provides a novel approach to investigate metal oxide evolution and sheds light on diffusional reaction behavior. More importantly, the results and phenomena of this study provide considerable inspiration to enhance the material stability and reliability of metal/oxide-based devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

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

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

Characterization and limits of a cold-atom Sagnac interferometer

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

Gauguet, A.; Canuel, B.; Leveque, T.

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.

Heat transport through atomic contacts.

PubMed

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

2017-05-01

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.

Atomic scale imaging of magnetic circular dichroism by achromatic electron microscopy.

PubMed

Wang, Zechao; Tavabi, Amir H; Jin, Lei; Rusz, Ján; Tyutyunnikov, Dmitry; Jiang, Hanbo; Moritomo, Yutaka; Mayer, Joachim; Dunin-Borkowski, Rafal E; Yu, Rong; Zhu, Jing; Zhong, Xiaoyan

2018-03-01

In order to obtain a fundamental understanding of the interplay between charge, spin, orbital and lattice degrees of freedom in magnetic materials and to predict and control their physical properties 1-3 , experimental techniques are required that are capable of accessing local magnetic information with atomic-scale spatial resolution. Here, we show that a combination of electron energy-loss magnetic chiral dichroism 4 and chromatic-aberration-corrected transmission electron microscopy, which reduces the focal spread of inelastically scattered electrons by orders of magnitude when compared with the use of spherical aberration correction alone, can achieve atomic-scale imaging of magnetic circular dichroism and provide element-selective orbital and spin magnetic moments atomic plane by atomic plane. This unique capability, which we demonstrate for Sr 2 FeMoO 6 , opens the door to local atomic-level studies of spin configurations in a multitude of materials that exhibit different types of magnetic coupling, thereby contributing to a detailed understanding of the physical origins of magnetic properties of materials at the highest spatial resolution.

Electronegativity determination of individual surface atoms by atomic force microscopy.

PubMed

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-04-26

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale.

Electronegativity determination of individual surface atoms by atomic force microscopy

PubMed Central

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-01-01

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale. PMID:28443645

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

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

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

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

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

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

PubMed

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.

Contact resonance atomic force microscopy for viscoelastic characterization of polymer-based nanocomposites at variable temperature

NASA Astrophysics Data System (ADS)

Natali, Marco; Passeri, Daniele; Reggente, Melania; Tamburri, Emanuela; Terranova, Maria Letizia; Rossi, Marco

2016-06-01

Characterization of mechanical properties at the nanometer scale at variable temperature is one of the main challenges in the development of polymer-based nanocomposites for application in high temperature environments. Contact resonance atomic force microscopy (CR-AFM) is a powerful technique to characterize viscoelastic properties of materials at the nanoscale. In this work, we demonstrate the capability of CR-AFM of characterizing viscoelastic properties (i.e., storage and loss moduli, as well as loss tangent) of polymer-based nanocomposites at variable temperature. CR-AFM is first illustrated on two polymeric reference samples, i.e., low-density polyethylene (LDPE) and polycarbonate (PC). Then, temperature-dependent viscoelastic properties (in terms of loss tangent) of a nanocomposite sample constituted by a epoxy resin reinforced with single-wall carbon nanotubes (SWCNTs) are investigated.

Molecular dynamics simulation investigations of atomic-scale wear

NASA Astrophysics Data System (ADS)

Shao, Yuchong; Falk, Michael

2013-03-01

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

Characterization of an Atomic Hydrogen Source for Charge Exchange Experiments

NASA Technical Reports Server (NTRS)

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

2016-01-01

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

Atomic-Scale Lightning Rod Effect in Plasmonic Picocavities: A Classical View to a Quantum Effect.

PubMed

Urbieta, Mattin; Barbry, Marc; Zhang, Yao; Koval, Peter; Sánchez-Portal, Daniel; Zabala, Nerea; Aizpurua, Javier

2018-01-23

Plasmonic gaps are known to produce nanoscale localization and enhancement of optical fields, providing small effective mode volumes of about a few hundred nm 3 . Atomistic quantum calculations based on time-dependent density functional theory reveal the effect of subnanometric localization of electromagnetic fields due to the presence of atomic-scale features at the interfaces of plasmonic gaps. Using a classical model, we explain this as a nonresonant lightning rod effect at the atomic scale that produces an extra enhancement over that of the plasmonic background. The near-field distribution of atomic-scale hot spots around atomic features is robust against dynamical screening and spill-out effects and follows the potential landscape determined by the electron density around the atomic sites. A detailed comparison of the field distribution around atomic hot spots from full quantum atomistic calculations and from the local classical approach considering the geometrical profile of the atoms' electronic density validates the use of a classical framework to determine the effective mode volume in these extreme subnanometric optical cavities. This finding is of practical importance for the community of surface-enhanced molecular spectroscopy and quantum nanophotonics, as it provides an adequate description of the local electromagnetic fields around atomic-scale features with use of simplified classical methods.

Shaping the Atomic-Scale Geometries of Electrodes to Control Optical and Electrical Performance of Molecular Devices.

PubMed

Zhao, Zhikai; Liu, Ran; Mayer, Dirk; Coppola, Maristella; Sun, Lu; Kim, Youngsang; Wang, Chuankui; Ni, Lifa; Chen, Xing; Wang, Maoning; Li, Zongliang; Lee, Takhee; Xiang, Dong

2018-04-01

A straightforward method to generate both atomic-scale sharp and atomic-scale planar electrodes is reported. The atomic-scale sharp electrodes are generated by precisely stretching a suspended nanowire, while the atomic-scale planar electrodes are obtained via mechanically controllable interelectrodes compression followed by a thermal-driven atom migration process. Notably, the gap size between the electrodes can be precisely controlled at subangstrom accuracy with this method. These two types of electrodes are subsequently employed to investigate the properties of single molecular junctions. It is found, for the first time, that the conductance of the amine-linked molecular junctions can be enhanced ≈50% as the atomic-scale sharp electrodes are used. However, the atomic-scale planar electrodes show great advantages to enhance the sensitivity of Raman scattering upon the variation of nanogap size. The underlying mechanisms for these two interesting observations are clarified with the help of density functional theory calculation and finite-element method simulation. These findings not only provide a strategy to control the electron transport through the molecule junction, but also pave a way to modulate the optical response as well as to improve the stability of single molecular devices via the rational design of electrodes geometries. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultralow-Noise Atomic-Scale Structures for Quantum Circuitry in Silicon.

PubMed

Shamim, Saquib; Weber, Bent; Thompson, Daniel W; Simmons, Michelle Y; Ghosh, Arindam

2016-09-14

The atomically precise doping of silicon with phosphorus (Si:P) using scanning tunneling microscopy (STM) promises ultimate miniaturization of field effect transistors. The one-dimensional (1D) Si:P nanowires are of particular interest, retaining exceptional conductivity down to the atomic scale, and are predicted as interconnects for a scalable silicon-based quantum computer. Here, we show that ultrathin Si:P nanowires form one of the most-stable electrical conductors, with the phenomenological Hooge parameter of low-frequency noise being as low as ≈10(-8) at 4.2 K, nearly 3 orders of magnitude lower than even carbon-nanotube-based 1D conductors. A in-built isolation from the surface charge fluctuations due to encapsulation of the wires within the epitaxial Si matrix is the dominant cause for the observed suppression of noise. Apart from quantum information technology, our results confirm the promising prospects for precision-doped Si:P structures in atomic-scale circuitry for the 11 nm technology node and beyond.

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.

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

PubMed Central

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

2015-01-01

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

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

DOE PAGES

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

2015-09-28

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

Characterization of an atomic hydrogen source for charge exchange experiments

DOE PAGES

Leutenegger, M. A.; Beiersdorfer, P.; Betancourt-Martinez, G. L.; ...

2016-07-02

Here, 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.

Two-probe STM experiments at the atomic level.

PubMed

Kolmer, Marek; Olszowski, Piotr; Zuzak, Rafal; Godlewski, Szymon; Joachim, Christian; Szymonski, Marek

2017-11-08

Direct characterization of planar atomic or molecular scale devices and circuits on a supporting surface by multi-probe measurements requires unprecedented stability of single atom contacts and manipulation of scanning probes over large, nanometer scale area with atomic precision. In this work, we describe the full methodology behind atomically defined two-probe scanning tunneling microscopy (STM) experiments performed on a model system: dangling bond dimer wire supported on a hydrogenated germanium (0 0 1) surface. We show that 70 nm long atomic wire can be simultaneously approached by two independent STM scanners with exact probe to probe distance reaching down to 30 nm. This allows direct wire characterization by two-probe I-V characteristics at distances below 50 nm. Our technical results presented in this work open a new area for multi-probe research, which can be now performed with precision so far accessible only by single-probe scanning probe microscopy (SPM) experiments.

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

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

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

Zhuang, Chunqiang, E-mail: chunqiang.zhuang@bjut.edu.cn; 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.more » 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.« less

RF-Interrogated End-State Chip-Scale Atomic Clock

DTIC Science & Technology

2007-11-01

coherent population trapping,” Electronics Letters 37, (24), 1449-1451. [2] R. Lutwak , P. Vlitas, M. Varghese, M. Mescher, D. K. Serkland, and G. M...367. [9] R. Lutwak , D. Emmons, T. English, W. Riley, A. Duwel, M. Varghese, D. K. Serland, and G. M. Peake, 2003, “Chip-Scale Atomic Clock, Recent

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

Precision atomic beam density characterization by diode laser absorption spectroscopy.

PubMed

Oxley, Paul; Wihbey, Joseph

2016-09-01

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

Characterizing absolute piezoelectric microelectromechanical system displacement using an atomic force microscope

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

Evans, J., E-mail: radiant@ferrodevices.com; Chapman, S., E-mail: radiant@ferrodevices.com

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 ofmore » 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.« less

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

PubMed

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

2017-05-01

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

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.

Direct imaging of atomic-scale ripples in few-layer graphene.

PubMed

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

2012-05-09

Graphene has been touted as the prototypical two-dimensional solid of extraordinary stability and strength. However, its very existence relies on out-of-plane ripples as predicted by theory and confirmed by experiments. Evidence of the intrinsic ripples has been reported in the form of broadened diffraction spots in reciprocal space, in which all spatial information is lost. Here we show direct real-space images of the ripples in a few-layer graphene (FLG) membrane resolved at the atomic scale using monochromated aberration-corrected transmission electron microscopy (TEM). The thickness of FLG amplifies the weak local effects of the ripples, resulting in spatially varying TEM contrast that is unique up to inversion symmetry. We compare the characteristic TEM contrast with simulated images based on accurate first-principles calculations of the scattering potential. Our results characterize the ripples in real space and suggest that such features are likely common in ultrathin materials, even in the nanometer-thickness range.

Smooth Scaling of Valence Electronic Properties in Fullerenes: From One Carbon Atom, to C60, to Graphene

DTIC Science & Technology

2012-09-18

Smooth scaling of valence electronic properties in fullerenes: from one carbon atom , to C60, to graphene Greyson R. Lewis,1 William E. Bunting,1...pacitance scaling lines of the fullerenes. Lastly, it is found that points representing the carbon atom and the graphene limit lie on scaling lines for...icosahedral fullerenes, so their quantum capacitances and their detachment energies scale smoothly from one C atom , through C60, to graphene. I

From Single Atoms to Nanoparticles — Spectroscopy on the Atomic Level

NASA Astrophysics Data System (ADS)

Nilius, Niklas

2003-12-01

The scanning tunneling microscope is not only a well-established tool for a topographic characterization of the sample surface on the atomic scale. It also provides a variety of spectroscopic techniques to examine electronic, magnetic, vibrational and optical properties of a localized system. The following presentation gives an overview, how scanning tunneling spectroscopy, inelastic electron tunneling spectroscopy and photon emission spectroscopy with the STM can be employed to investigate spatially confined metal systems and their interaction with molecular gases. The experiments were performed on single Pd and Au atoms, mono-atomic chains and individual Ag clusters on a NiAl support and a Al2O3 thin film.

Atomic-order thermal nitridation of group IV semiconductors for ultra-large-scale integration

NASA Astrophysics Data System (ADS)

Murota, Junichi; Le Thanh, Vinh

2015-03-01

One of the main requirements for ultra-large-scale integration (ULSI) is atomic-order control of process technology. Our concept of atomically controlled processing for group IV semiconductors is based on atomic-order surface reaction control in Si-based CVD epitaxial growth. On the atomic-order surface nitridation of a few nm-thick Ge/about 4 nm-thick Si0.5Ge0.5/Si(100) by NH3, it is found that N atoms diffuse through nm-order thick Ge layer into Si0.5Ge0.5/Si(100) substrate and form Si nitride, even at 500 °C. By subsequent H2 heat treatment, although N atomic amount in Ge layer is reduced drastically, the reduction of the Si nitride is slight. It is suggested that N diffusion in Ge layer is suppressed by the formation of Si nitride and that Ge/atomic-order N layer/Si1-xGex/Si (100) heterostructure is formed. These results demonstrate the capability of CVD technology for atomically controlled nitridation of group IV semiconductors for ultra-large-scale integration. Invited talk at the 7th International Workshop on Advanced Materials Science and Nanotechnology IWAMSN2014, 2-6 November, 2014, Ha Long, Vietnam.

Precision atomic beam density characterization by diode laser absorption spectroscopy

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

Oxley, Paul; Wihbey, Joseph

2016-09-15

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

Atomic characterization of Si nanoclusters embedded in SiO2 by atom probe tomography

PubMed Central

2011-01-01

Silicon nanoclusters are of prime interest for new generation of optoelectronic and microelectronics components. Physical properties (light emission, carrier storage...) of systems using such nanoclusters are strongly dependent on nanostructural characteristics. These characteristics (size, composition, distribution, and interface nature) are until now obtained using conventional high-resolution analytic methods, such as high-resolution transmission electron microscopy, EFTEM, or EELS. In this article, a complementary technique, the atom probe tomography, was used for studying a multilayer (ML) system containing silicon clusters. Such a technique and its analysis give information on the structure at the atomic level and allow obtaining complementary information with respect to other techniques. A description of the different steps for such analysis: sample preparation, atom probe analysis, and data treatment are detailed. An atomic scale description of the Si nanoclusters/SiO2 ML will be fully described. This system is composed of 3.8-nm-thick SiO layers and 4-nm-thick SiO2 layers annealed 1 h at 900°C. PMID:21711666

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

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 La 0.625Ca 0.375MnO 3 grown on (001) SrTiO 3 by pulsed laser deposition (PLD). Furthermore, by applying triangular DC waveforms of increasing amplitude to the STM tip, and measuring themore » 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.« less

Atomic-scale etching of hexagonal boron nitride for device integration based on two-dimensional materials.

PubMed

Park, Hamin; Shin, Gwang Hyuk; Lee, Khang June; Choi, Sung-Yool

2018-05-29

Hexagonal boron nitride (h-BN) is considered an ideal template for electronics based on two-dimensional (2D) materials, owing to its unique properties as a dielectric film. Most studies involving h-BN and its application to electronics have focused on its synthesis using techniques such as chemical vapor deposition, the electrical analysis of its surface state, and the evaluation of its performance. Meanwhile, processing techniques including etching methods have not been widely studied despite their necessity for device fabrication processes. In this study, we propose the atomic-scale etching of h-BN for integration into devices based on 2D materials, using Ar plasma at room temperature. A controllable etching rate, less than 1 nm min-1, was achieved and the low reactivity of the Ar plasma enabled the atomic-scale etching of h-BN down to a monolayer in this top-down approach. Based on the h-BN etching technique for achieving electrical contact with the underlying molybdenum disulfide (MoS2) layer of an h-BN/MoS2 heterostructure, a top-gate MoS2 field-effect transistor (FET) with h-BN gate dielectric was fabricated and characterized by high electrical performance based on the on/off current ratio and carrier mobility.

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

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

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas

2009-01-01

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors,more » 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.« less

Atomic-scaled characterization of graphene PN junctions

NASA Astrophysics Data System (ADS)

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

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

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.

Robust procedure for creating and characterizing the atomic structure of scanning tunneling microscope tips.

PubMed

Tewari, Sumit; Bastiaans, Koen M; Allan, Milan P; van Ruitenbeek, Jan M

2017-01-01

Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, procedures for controlling the atomic-scale shape of STM tips have not been rigorously justified. Here, we present a method for preparing tips in situ while ensuring the crystalline structure and a reproducibly prepared tip structure up to the second atomic layer. We demonstrate a controlled evolution of such tips starting from undefined tip shapes.

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

Internal flow characteristics in scaled pressure-swirl atomizer

NASA Astrophysics Data System (ADS)

Malý, Milan; Sapík, Marcel; Jedelský, Jan; Janáčková, Lada; Jícha, Miroslav; Sláma, Jaroslav; Wigley, Graham

2018-06-01

Pressure-swirl atomizers are used in a wide range of industrial applications, e.g.: combustion, cooling, painting, food processing etc. Their spray characteristics are closely linked to the internal flow which predetermines the parameters of the liquid sheet formed at the discharge orifice. To achieve a better understanding of the spray formation process, the internal flow was characterised using Laser Doppler Anemometry (LDA) and high-speed imaging in a transparent model made of cast PMMA (Poly(methyl methacrylate)). The design of the transparent atomizer was derived from a pressure-swirl atomizer as used in a small gas turbine. Due to the small dimensions, it was manufactured in a scale of 10:1. It has modular concept and consists of three parts which were ground, polished and bolted together. The original kerosene-type jet A-1 fuel had to be replaced due to the necessity of a refractive index match. The new working liquid should also be colourless, non-aggressive to the PMMA and have the appropriate viscosity to achieve the same Reynolds number as in the original atomizer. Several liquids were chosen and tested to satisfy these requirements. P-Cymene was chosen as the suitable working liquid. The internal flow characteristics were consequently examined by LDA and high-speed camera using p-Cymene and Kerosene-type jet A-1 in comparative manner.

How many atoms are required to characterize accurately trajectory fluctuations of a protein?

NASA Astrophysics Data System (ADS)

Cukier, Robert I.

2010-06-01

Large molecules, whose thermal fluctuations sample a complex energy landscape, exhibit motions on an extended range of space and time scales. Principal component analysis (PCA) is often used to extract dominant motions that in proteins are typically domain motions. These motions are captured in the large eigenvalue (leading) principal components. There is also information in the small eigenvalues, arising from approximate linear dependencies among the coordinates. These linear dependencies suggest that instead of using all the atom coordinates to represent a trajectory, it should be possible to use a reduced set of coordinates with little loss in the information captured by the large eigenvalue principal components. In this work, methods that can monitor the correlation (overlap) between a reduced set of atoms and any number of retained principal components are introduced. For application to trajectory data generated by simulations, where the overall translational and rotational motion needs to be eliminated before PCA is carried out, some difficulties with the overlap measures arise and methods are developed to overcome them. The overlap measures are evaluated for a trajectory generated by molecular dynamics for the protein adenylate kinase, which consists of a stable, core domain, and two more mobile domains, referred to as the LID domain and the AMP-binding domain. The use of reduced sets corresponding, for the smallest set, to one-eighth of the alpha carbon (CA) atoms relative to using all the CA atoms is shown to predict the dominant motions of adenylate kinase. The overlap between using all the CA atoms and all the backbone atoms is essentially unity for a sum over PCA modes that effectively capture the exact trajectory. A reduction to a few atoms (three in the LID and three in the AMP-binding domain) shows that at least the first principal component, characterizing a large part of the LID-binding and AMP-binding motion, is well described. Based on these

Atomic-scale analysis of cation ordering in reduced calcium titanate.

PubMed

Li, Luying; Hu, Xiaokang; Jiang, Fan; Jing, Wenkui; Guo, Cong; Jia, Shuangfeng; Gao, Yihua; Wang, Jianbo

2017-11-03

The phenomenon of cation ordering is closely related to certain physical properties of complex oxides, which necessitates the search of underlying structure-property relationship at atomic resolution. Here we study the superlattices within reduced calcium titanate single crystal micro-pillars, which are unexpected from the originally proposed atomic model. Bright and dark contrasts at alternating Ti double layers perpendicular to b axis are clearly observed, but show no signs in corresponding image simulations based on the proposed atomic model. The multi-dimensional chemical analyses at atomic resolution reveal periodic lower Ti concentrations at alternating Ti double layers perpendicular to b axis. The following in-situ heating experiment shows no phase transition at the reported T c and temperature independence of the superlattices. The dimerization of the Ti-Ti bonds at neighboring double rutile-type chains within Ti puckered sheets are directly observed, which is found to be not disturbed by the cation ordering at alternating Ti double layers. The characterization of cation ordering of complex oxides from chemical and structural point of view at atomic resolution, and its reaction to temperature variations are important for further understanding their basic physical properties and exploiting potential applications.

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

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

PubMed Central

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

2016-01-01

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

Atomic species identification at the (101) anatase surface by simultaneous scanning tunnelling and atomic force microscopy

PubMed Central

Stetsovych, Oleksandr; Todorović, Milica; Shimizu, Tomoko K.; Moreno, César; Ryan, James William; León, Carmen Pérez; Sagisaka, Keisuke; Palomares, Emilio; Matolín, Vladimír; Fujita, Daisuke; Perez, Ruben; Custance, Oscar

2015-01-01

Anatase is a pivotal material in devices for energy-harvesting applications and catalysis. Methods for the accurate characterization of this reducible oxide at the atomic scale are critical in the exploration of outstanding properties for technological developments. Here we combine atomic force microscopy (AFM) and scanning tunnelling microscopy (STM), supported by first-principles calculations, for the simultaneous imaging and unambiguous identification of atomic species at the (101) anatase surface. We demonstrate that dynamic AFM-STM operation allows atomic resolution imaging within the material's band gap. Based on key distinguishing features extracted from calculations and experiments, we identify candidates for the most common surface defects. Our results pave the way for the understanding of surface processes, like adsorption of metal dopants and photoactive molecules, that are fundamental for the catalytic and photovoltaic applications of anatase, and demonstrate the potential of dynamic AFM-STM for the characterization of wide band gap materials. PMID:26118408

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.

Escherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulations.

PubMed

Gumbart, James C; Beeby, Morgan; Jensen, Grant J; Roux, Benoît

2014-02-01

Bacteria face the challenging requirement to maintain their shape and avoid rupture due to the high internal turgor pressure, but simultaneously permit the import and export of nutrients, chemical signals, and virulence factors. The bacterial cell wall, a mesh-like structure composed of cross-linked strands of peptidoglycan, fulfills both needs by being semi-rigid, yet sufficiently porous to allow diffusion through it. How the mechanical properties of the cell wall are determined by the molecular features and the spatial arrangement of the relatively thin strands in the larger cellular-scale structure is not known. To examine this issue, we have developed and simulated atomic-scale models of Escherichia coli cell walls in a disordered circumferential arrangement. The cell-wall models are found to possess an anisotropic elasticity, as known experimentally, arising from the orthogonal orientation of the glycan strands and of the peptide cross-links. Other features such as thickness, pore size, and disorder are also found to generally agree with experiments, further supporting the disordered circumferential model of peptidoglycan. The validated constructs illustrate how mesoscopic structure and behavior emerge naturally from the underlying atomic-scale properties and, furthermore, demonstrate the ability of all-atom simulations to reproduce a range of macroscopic observables for extended polymer meshes.

Quantum phase transition from mixed atom-molecule phase to pure molecule phase: Characteristic scaling laws and Berry-curvature signature

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

Li Shengchang; Graduate School, China Academy of Engineering Physics, Beijing 100088; Fu Libin

2011-08-15

We investigate the quantum phase transition in an ultracold atom-molecule conversion system. It is found that the system undergoes a phase transition from a mixed atom-molecule phase to a pure molecule phase when the energy bias exceeds a critical value. By constructing a coherent state as variational state, we get a good approximation of the quantum ground state of the system. Using this variational state, we deduce the critical point analytically. We then discuss the scaling laws characterizing the transition and obtain the corresponding critical exponents. Furthermore, the Berry curvature signature of the transition is studied. In particular, we findmore » that the derivatives of the Berry curvature with respect to total particle number intersect at the critical point. The underlying mechanism of this finding is discussed as well.« less

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 SrTiO 3 (STO) as a model specimen. The relationship between the peak-width and spatial-resolution of an EDS map is also studied.more » 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.« less

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.

A Filtering Method to Reveal Crystalline Patterns from Atom Probe Microscopy Desorption Maps

DTIC Science & Technology

2016-03-26

Gault, S.P. Ringer, J.M. Cairney, Atom probe crystallography : characterization of grain boundary orientation relationships in nanocrystalline...J.M. Cairney, Atom probe crystallography : atomic- scale 3-D orientation mapping, Scr. Mater. 66 (11) (2012) 907. L. Yao /MethodsX 3 (2016) 268–273 273

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

PubMed

Hong, Hyo-Ki; Jo, Junhyeon; Hwang, Daeyeon; Lee, Jongyeong; Kim, Na Yeon; Son, Seungwoo; Kim, Jung Hwa; Jin, Mi-Jin; Jun, Young Chul; Erni, Rolf; Kwak, Sang Kyu; Yoo, Jung-Woo; Lee, Zonghoon

2017-01-11

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.

Electrodeposition of Isolated Platinum Atoms and Clusters on Bismuth-Characterization and Electrocatalysis.

PubMed

Zhou, Min; Dick, Jeffrey E; Bard, Allen J

2017-12-06

We describe a method for the electrodeposition of an isolated single Pt atom or small cluster, up to 9 atoms, on a bismuth ultramicroelectrode (UME). This deposition was immediately followed by electrochemical characterization via the hydrogen evolution reaction (HER) that occurs readily on the electrodeposited Pt but not on Bi. The observed voltammetric current plateau, even for a single atom, which behaves as an electrode, allows the estimation of deposit size. Pt was plated from solutions of femtomolar PtCl 6 2- , which allowed precise control of the arrival of ions and thus the plating rate on the Bi UME, to one ion every few seconds. This allowed the atom-by-atom fabrication of isolated platinum deposits, ranging from single atoms to 9-atom clusters. The limiting currents in voltammetry gave the size and number of atoms of the clusters. Given the stochasticity of the plating process, we show that the number of atoms plated over a given time (10 and 20 s) follows a Poisson distribution. Taking the potential at a certain current density as a measure of the relative rate of the HER, we found that the potential shifted positively as the size increased, with single atoms showing the largest overpotentials compared to bulk Pt.

Molecular dynamics modeling of bonding two materials by atomic scale friction stir welding

NASA Astrophysics Data System (ADS)

Konovalenko S., Iv.; Konovalenko, Ig. S.; Psakhie, S. G.

2017-12-01

Molecular dynamics model of atomic scale friction stir welding has been developed. Formation of a butt joint between two crystallites was modeled by means of rotating rigid conical tool traveling along the butt joint line. The formed joint had an intermixed atomic structure composed of atoms initially belonged to the opposite mated piece of metal. Heat removal was modeled by adding the extra viscous force to peripheral atomic layers. This technique provides the temperature control in the tool-affected zone during welding. Auxiliary vibration action was added to the rotating tool. The model provides the variation of the tool's angular velocity, amplitude, frequency and direction of the auxiliary vibration action to provide modeling different welding modes.

Multi-scale characterization by FIB-SEM/TEM/3DAP.

PubMed

Ohkubo, T; Sepehri-Amin, H; Sasaki, T T; Hono, K

2014-11-01

In order to improve properties of functional materials, it is important to understand the relation between the structure and the properties since the structure has large effect to the properties. This can be done by using multi-scale microstructure analysis from macro-scale to nano and atomic scale. Scanning electron microscope (SEM) equipped with focused ion beam (FIB), transmission electron microscope (TEM) and 3D atom probe (3DAP) are complementary analysis tools making it possible to know the structure and the chemistry from micron to atomic resolution. SEM gives us overall microstructural and chemical information by various kinds of detectors such as secondary electron, backscattered electron, EDS and EBSD detectors. Also, it is possible to analyze 3D structure and chemistry via FIB serial sectioning. In addition, using TEM we can focus on desired region to get more complementary information from HRTEM/STEM/Lorentz images, SAED/NBD patterns and EDS/EELS to see the detail micro or nano-structure and chemistry. Especially, combination of probe Cs corrector and split EDS detectors with large detector size enable us to analyze the atomic scale elemental distribution. Furthermore, if the specimen has a complicated 3D nanostructure, or we need to analyze light elements such as hydrogen, lithium or boron, 3DAP can be used as the only technique which can visualize and analyze distribution of all constituent atoms of our materials within a few hundreds nm area. Hence, site-specific sample preparation using FIB/SEM is necessary to get desired information from region of interest. Therefore, this complementary analysis combination works very well to understand the detail of materials.In this presentation, we will show the analysis results obtained from some of functional materials by Carl Zeiss CrossBeam 1540EsB FIB/SEM, FEI Tecnai G(2) F30, Titan G2 80-200 TEMs and locally build laser assisted 3DAP. As the one of the example, result of multi-scale characterization for

Spin-Polarized Scanning Tunneling Microscope for Atomic-Scale Studies of Spin Transport, Spin Relaxation, and Magnetism in Graphene

DTIC Science & Technology

2017-11-09

to correlate the atomic-scale magnetism and spin density with the macroscopic spin transport properties of 2D materials. This is a long-term effort...devices, our goal is to correlate the atomic-scale magnetism and spin density with the macroscopic spin transport properties of 2D materials. This is a... correlate the change in transport with the atomic structure of hydrogen-doped graphene, we subsequently use the STM to investigate the graphene

Atomic scale characterization of white etching area and its adjacent matrix in a martensitic 100Cr6 bearing steel

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

Li, Y.J., E-mail: y.li@mpie.de

Atom probe tomography was employed to characterize the microstructure and C distribution in the white etching area (WEA) of a martensitic 100Cr6 bearing steel subjected to rolling contact fatigue. Different from its surrounding matrix where a plate-like martensitic structure prevails, the WEA exhibits equiaxed grains with a uniform grain size of about 10 nm. Significant C grain boundary enrichment (>7.5at.%) and an overall higher C concentration than the nominal value are observed in the WEA. These results suggest that the formation of WEA results from severe local plastic deformation that causes dissolution of carbides and the redistribution of C. -more » Highlights: •APT has been applied to characterize the microstructure of white etching area (WEA). •Quantitative analyses of C distribution indicate that carbides are dissolved on the WEA. •WEA contains equiaxed grains with a uniform grain size of 10 nm. •C segregation at grain boundaries stabilizes the nanosized grain structure. •Formation of WEA is explained by severe local plastic deformation introduced by cyclic contact loading.« less

Determination of atomic-scale chemical composition at semiconductor heteroepitaxial interfaces by high-resolution transmission electron microscopy.

PubMed

Wen, C; Ma, Y J

2018-03-01

The determination of atomic structures and further quantitative information such as chemical compositions at atomic scale for semiconductor defects or heteroepitaxial interfaces can provide direct evidence to understand their formation, modification, and/or effects on the properties of semiconductor films. The commonly used method, high-resolution transmission electron microscopy (HRTEM), suffers from difficulty in acquiring images that correctly show the crystal structure at atomic resolution, because of the limitation in microscope resolution or deviation from the Scherzer-defocus conditions. In this study, an image processing method, image deconvolution, was used to achieve atomic-resolution (∼1.0 Å) structure images of small lattice-mismatch (∼1.0%) AlN/6H-SiC (0001) and large lattice-mismatch (∼8.5%) AlSb/GaAs (001) heteroepitaxial interfaces using simulated HRTEM images of a conventional 300-kV field-emission-gun transmission electron microscope under non-Scherzer-defocus conditions. Then, atomic-scale chemical compositions at the interface were determined for the atomic intermixing and Lomer dislocation with an atomic step by analyzing the deconvoluted image contrast. Furthermore, the effect of dynamical scattering on contrast analysis was also evaluated for differently weighted atomic columns in the compositions. Copyright © 2018 Elsevier Ltd. All rights reserved.

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

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

Ranjan, Alok, E-mail: alok.ranjan@us.tel.com; Wang, Mingmei; Sherpa, Sonam D.

2016-05-15

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

Atomic-scale structure and electronic properties of GaN/GaAs superlattices

NASA Astrophysics Data System (ADS)

Goldman, R. S.; Feenstra, R. M.; Briner, B. G.; O'Steen, M. L.; Hauenstein, R. J.

1996-12-01

We have investigated the atomic-scale structure and electronic properties of GaN/GaAs superlattices produced by nitridation of a molecular beam epitaxially grown GaAs surface. Using cross-sectional scanning tunneling microscopy (STM) and spectroscopy, we show that the nitrided layers are laterally inhomogeneous, consisting of groups of atomic-scale defects and larger clusters. Analysis of x-ray diffraction data in terms of fractional area of clusters (determined by STM), reveals a cluster lattice constant similar to bulk GaN. In addition, tunneling spectroscopy on the defects indicates a conduction band state associated with an acceptor level of NAs in GaAs. Therefore, we identify the clusters and defects as nearly pure GaN and NAs, respectively. Together, the results reveal phase segregation in these arsenide/nitride structures, in agreement with the large miscibility gap predicted for GaAsN.

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…

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.

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

NASA Astrophysics Data System (ADS)

Scherpelz, Peter; Galli, Giulia

2017-07-01

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

Neutral atoms facility for space sensors characterization and BepiColombo/ELENA development instrument's progresses.

NASA Astrophysics Data System (ADS)

de Angelis, E.; di Lellis, A. M.; Orsini, S.; Zanza, V.; Maggi, M.; Vertolli, N.; D'Amicis, R.; Tilia, B.; Sibio, A.

2003-04-01

An Energetic Neutral Atoms facility to test and calibrate Neutral Atoms Analyzers has been developed in the Scientific Technical Unit of Fusion at the ENEA Research Center in Frascati (Rome-Italy). In the last years a collaboration with IFSI (Interplanetary Space and Physics Institute, CNR-Rome-Italy) has allowed to use this facility for space sensors and for characterization of crucial instruments elements. The ENA beam is realized with an ion source and a neutralization cell, and allows to test any instrument in the energy range 300eV-110keV with the available masses of Hydrogen, Deuterium or Helium. At the moment, the critical elements of ELENA (Emitted Low Energy Neutral Atoms) instrument proposed for BepiColombo ESA cornerstone mission to Mercury is under development testing. The facility, its potentiality and the instrument characterization progresses are presented.

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

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Dielectric discontinuity at interfaces in the atomic-scale limit: permittivity of ultrathin oxide films on silicon.

PubMed

Giustino, Feliciano; Umari, Paolo; Pasquarello, Alfredo

2003-12-31

Using a density-functional approach, we study the dielectric permittivity across interfaces at the atomic scale. Focusing on the static and high-frequency permittivities of SiO2 films on silicon, for oxide thicknesses from 12 A down to the atomic scale, we find a departure from bulk values in accord with experiment. A classical three-layer model accounts for the calculated permittivities and is supported by the microscopic polarization profile across the interface. The local screening varies on length scales corresponding to first-neighbor distances, indicating that the dielectric transition is governed by the chemical grading. Silicon-induced gap states are shown to play a minor role.

Atomic scale study of nanocontacts

NASA Astrophysics Data System (ADS)

Buldum, A.; Ciraci, S.; Batra, Inder P.; Fong, C. Y.

1998-03-01

Nanocontact and subsequent pulling off a sharp Ni(111) tip on a Cu(110) surface are investigated by using molecular dynamics method with embedded atom model. As the contact is formed, the sharp tip experiences multiple jump to contact in the attractive force range. The contact interface develops discontinuously mainly due to disorder-order transformations which lead to disappearance of a layer and hence abrupt changes in the normal force variation. Atom exchange occurs in the repulsive range. The connective neck is reduced also discontinuously by pulling off the tip. The novel atomic structure of the neck under the tensile force is analyzed. We also presented a comperative study for the contact by a Si(111) tip on Si(111)-(2x1) surface.

Unraveling atomic-level self-organization at the plasma-material interface

NASA Astrophysics Data System (ADS)

Allain, J. P.; Shetty, A.

2017-07-01

The intrinsic dynamic interactions at the plasma-material interface and critical role of irradiation-driven mechanisms at the atomic scale during exposure to energetic particles require a priori the use of in situ surface characterization techniques. Characterization of ‘active’ surfaces during modification at atomic-scale levels is becoming more important as advances in processing modalities are limited by an understanding of the behavior of these surfaces under realistic environmental conditions. Self-organization from exposure to non-equilibrium and thermalized plasmas enable dramatic control of surface morphology, topography, composition, chemistry and structure yielding the ability to tune material properties with an unprecedented level of control. Deciphering self-organization mechanisms of nanoscale morphology (e.g. nanodots, ripples) and composition on a variety of materials including: compound semiconductors, semiconductors, ceramics, polymers and polycrystalline metals via low-energy ion-beam assisted plasma irradiation are critical to manipulate functionality in nanostructured systems. By operating at ultra-low energies near the damage threshold, irradiation-driven defect engineering can be optimized and surface-driven mechanisms controlled. Tunability of optical, electronic, magnetic and bioactive properties is realized by reaching metastable phases controlled by atomic-scale irradiation-driven mechanisms elucidated by novel in situ diagnosis coupled to atomistic-level computational tools. Emphasis will be made on tailored surface modification from plasma-enhanced environments on particle-surface interactions and their subsequent modification of hard and soft matter interfaces. In this review, we examine current trends towards in situ and in operando surface and sub-surface characterization to unravel atomic-scale mechanisms at the plasma-material interface. This work will emphasize on recent advances in the field of plasma and ion

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

PubMed

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

2014-12-22

Dynamic processes, such as solid-state chemical reactions and phase changes, are ubiquitous in materials science, and developing a capability to observe the mechanisms of such processes on the atomic scale can offer new insights across a wide range of materials systems. Aberration correction in scanning transmission electron microscopy (STEM) has enabled atomic resolution imaging at significantly reduced beam energies and electron doses. It has also made possible the quantitative determination of the composition and occupancy of atomic columns using the atomic number (Z)-contrast annular dark-field (ADF) imaging available in STEM. Here we combine these benefits to record the motions and quantitative changes in the occupancy of individual atomic columns during a solid-state chemical reaction in manganese oxides. These oxides are of great interest for energy-storage applications such as for electrode materials in pseudocapacitors. We employ rapid scanning in STEM to both drive and directly observe the atomic scale dynamics behind the transformation of Mn3O4 into MnO. The results demonstrate we now have the experimental capability to understand the complex atomic mechanisms involved in phase changes and solid state chemical reactions.

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

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

Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas

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

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

Atomic-level characterization of the structural dynamics of proteins.

PubMed

Shaw, David E; Maragakis, Paul; Lindorff-Larsen, Kresten; Piana, Stefano; Dror, Ron O; Eastwood, Michael P; Bank, Joseph A; Jumper, John M; Salmon, John K; Shan, Yibing; Wriggers, Willy

2010-10-15

Molecular dynamics (MD) simulations are widely used to study protein motions at an atomic level of detail, but they have been limited to time scales shorter than those of many biologically critical conformational changes. We examined two fundamental processes in protein dynamics--protein folding and conformational change within the folded state--by means of extremely long all-atom MD simulations conducted on a special-purpose machine. Equilibrium simulations of a WW protein domain captured multiple folding and unfolding events that consistently follow a well-defined folding pathway; separate simulations of the protein's constituent substructures shed light on possible determinants of this pathway. A 1-millisecond simulation of the folded protein BPTI reveals a small number of structurally distinct conformational states whose reversible interconversion is slower than local relaxations within those states by a factor of more than 1000.

A convenient method for large-scale STM mapping of freestanding atomically thin conductive membranes

NASA Astrophysics Data System (ADS)

Uder, B.; Hartmann, U.

2017-06-01

Two-dimensional atomically flat sheets with a high flexibility are very attractive as ultrathin membranes but are also inherently challenging for microscopic investigations. We report on a method using Scanning Tunneling Microscopy (STM) under ultra-high vacuum conditions for large-scale mapping of several-micrometer-sized freestanding single and multilayer graphene membranes. This is achieved by operating the STM at unusual parameters. We found that large-scale scanning on atomically thin membranes delivers valuable results using very high tip-scan speeds combined with high feedback-loop gain and low tunneling currents. The method ultimately relies on the particular behavior of the freestanding membrane in the STM which is much different from that of a solid substrate.

Ultrafast time scale X-rotation of cold atom storage qubit using Rubidium clock states

NASA Astrophysics Data System (ADS)

Song, Yunheung; Lee, Han-Gyeol; Kim, Hyosub; Jo, Hanlae; Ahn, Jaewook

2017-04-01

Ultrafast-time-scale optical interaction is a local operation on the electronic subspace of an atom, thus leaving its nuclear state intact. However, because atomic clock states are maximally entangled states of the electronic and nuclear degrees of freedom, their entire Hilbert space should be accessible only with local operations and classical communications (LOCC). Therefore, it may be possible to achieve hyperfine qubit gates only with electronic transitions. Here we show an experimental implementation of ultrafast X-rotation of atomic hyperfine qubits, in which an optical Rabi oscillation induces a geometric phase between the constituent fine-structure states, thus bringing about the X-rotation between the two ground hyperfine levels. In experiments, cold atoms in a magneto-optical trap were controlled with a femtosecond laser pulse from a Ti:sapphire laser amplifier. Absorption imaging of the as-controlled atoms initially in the ground hyperfine state manifested polarization dependence, strongly agreeing with the theory. The result indicates that single laser pulse implementations of THz clock speed qubit controls are feasible for atomic storage qubits. Samsung Science and Technology Foundation [SSTF-BA1301-12].

Modeling and Control of State-Affine Probabilistic Systems for Atomic-Scale Dynamics

DTIC Science & Technology

2007-06-01

Analysis for Nonlinear Systems. New York: Spring -Verlag, 1987. [5] M. Itoh, "Atomic-scale homoepitaxial growth simulations of reconstructed III-V surfaces...Ridge, NJ; 1995. -- SSC function of the Node 182 [2] M. K. Weldon , K. T. Queeney, J. Eng Jr., K. Raghavachari, and Y. J. Chabal, "The surface science

NC-AFM observation of atomic scale structure of rutile-type TiO2(110) surface prepared by wet chemical process.

PubMed

Namai, Yoshimichi; Matsuoka, Osamu

2006-04-06

We succeeded in observing the atomic scale structure of a rutile-type TiO2(110) single-crystal surface prepared by the wet chemical method of chemical etching in an acid solution and surface annealing in air. Ultrahigh vacuum noncontact atomic force microscopy (UHV-NC-AFM) was used for observing the atomic scale structures of the surface. The UHV-NC-AFM measurements at 450 K, which is above a desorption temperature of molecularly adsorbed water on the TiO2(110) surface, enabled us to observe the atomic scale structure of the TiO2(110) surface prepared by the wet chemical method. In the UHV-NC-AFM measurements at room temperature (RT), however, the atomic scale structure of the TiO2(110) surface was not observed. The TiO2(110) surface may be covered with molecularly adsorbed water after the surface was prepared by the wet chemical method. The structure of the TiO2(110) surface that was prepared by the wet chemical method was consistent with the (1 x 1) bulk-terminated model of the TiO2(110) surface.

Directed Atom-by-Atom Assembly of Dopants in Silicon.

PubMed

Hudak, Bethany M; Song, Jiaming; Sims, Hunter; Troparevsky, M Claudia; Humble, Travis S; Pantelides, Sokrates T; Snijders, Paul C; Lupini, Andrew R

2018-05-17

The ability to controllably position single atoms inside materials is key for the ultimate fabrication of devices with functionalities governed by atomic-scale properties. Single bismuth dopant atoms in silicon provide an ideal case study in view of proposals for single-dopant quantum bits. However, bismuth is the least soluble pnictogen in silicon, meaning that the dopant atoms tend to migrate out of position during sample growth. Here, we demonstrate epitaxial growth of thin silicon films doped with bismuth. We use atomic-resolution aberration-corrected imaging to view the as-grown dopant distribution and then to controllably position single dopants inside the film. Atomic-scale quantum-mechanical calculations corroborate the experimental findings. These results indicate that the scanning transmission electron microscope is of particular interest for assembling functional materials atom-by-atom because it offers both real-time monitoring and atom manipulation. We envision electron-beam manipulation of atoms inside materials as an achievable route to controllable assembly of structures of individual dopants.

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

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

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

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.

Atom-Dependent Edge-Enhanced Second-Harmonic Generation on MoS2 Monolayers.

PubMed

Lin, Kuang-I; Ho, Yen-Hung; Liu, Shu-Bai; Ciou, Jian-Jhih; Huang, Bo-Ting; Chen, Christopher; Chang, Han-Ching; Tu, Chien-Liang; Chen, Chang-Hsiao

2018-02-14

Edge morphology and lattice orientation of single-crystal molybdenum disulfide (MoS 2 ) monolayers, a transition metal dichalcogenide (TMD), possessing a triangular shape with different edges grown by chemical vapor deposition are characterized by atomic force microscopy and transmission electron microscopy. Multiphoton laser scanning microscopy is utilized to study one-dimensional atomic edges of MoS 2 monolayers with localized midgap electronic states, which result in greatly enhanced optical second-harmonic generation (SHG). Microscopic S-zigzag edge and S-Mo Klein edge (bare Mo atoms protruding from a S-zigzag edge) terminations and the edge-atom dependent resonance energies can therefore be deduced based on SHG images. Theoretical calculations based on density functional theory clearly explain the lower energy of the S-zigzag edge states compared to the corresponding S-Mo Klein edge states. Characterization of the atomic-scale variation of edge-enhanced SHG is a step forward in this full-optical and high-yield technique of atomic-layer TMDs.

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

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

PubMed

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

2015-07-10

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

Modeling DNA bubble formation at the atomic scale

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

Beleva, V; Rasmussen, K. O.; Garcia, A. E.

We describe the fluctuations of double stranded DNA molecules using a minimalist Go model over a wide range of temperatures. Minimalist models allow us to describe, at the atomic level, the opening and formation of bubbles in DNA double helices. This model includes all the geometrical constraints in helix melting imposed by the 3D structure of the molecule. The DNA forms melted bubbles within double helices. These bubbles form and break as a function of time. The equilibrium average number of broken base pairs shows a sharp change as a function of T. We observe a temperature profile of sequencemore » dependent bubble formation similar to those measured by Zeng et al. Long nuclei acid molecules melt partially through the formations of bubbles. It is known that CG rich sequences melt at higher temperatures than AT rich sequences. The melting temperature, however, is not solely determined by the CG content, but by the sequence through base stacking and solvent interactions. Recently, models that incorporate the sequence and nonlinear dynamics of DNA double strands have shown that DNA exhibits a very rich dynamics. Recent extensions of the Bishop-Peyrard model show that fluctuations in the DNA structure lead to opening in localized regions, and that these regions in the DNA are associated with transcription initiation sites. 1D and 2D models of DNA may contain enough information about stacking and base pairing interactions, but lack the coupling between twisting, bending and base pair opening imposed by the double helical structure of DNA that all atom models easily describe. However, the complexity of the energy function used in all atom simulations (including solvent, ions, etc) does not allow for the description of DNA folding/unfolding events that occur in the microsecond time scale.« less

Visualisation and orbital-free parametrisation of the large-Z scaling of the kinetic energy density of atoms

NASA Astrophysics Data System (ADS)

Cancio, Antonio C.; Redd, Jeremy J.

2017-03-01

The scaling of neutral atoms to large Z, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and exchange-correlation energies. Although research focus is normally upon the scaling of integrated energies, insights can also be gained from energy densities. We visualise the scaling of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. We notice a striking fit of the KED within the core of any atom to a gradient expansion using both the gradient and the Laplacian, appearing as an asymptotic limit around which the KED oscillates. The gradient expansion is qualitatively different from that derived from first principles for a slowly varying electron gas and is correlated with a nonzero Pauli contribution to the KED near the nucleus. We propose and explore orbital-free meta-GGA models for the kinetic energy to describe these features, with some success, but the effects of quantum oscillations in the inner shells of atoms make a complete parametrisation difficult. We discuss implications for improved orbital-free description of molecular properties.

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.

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

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

NASA Astrophysics Data System (ADS)

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

2009-04-01

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

In situ atomic scale mechanical microscopy discovering the atomistic mechanisms of plasticity in nano-single crystals and grain rotation in polycrystalline metals.

PubMed

Han, Xiaodong; Wang, Lihua; Yue, Yonghai; Zhang, Ze

2015-04-01

In this review, we briefly introduce our in situ atomic-scale mechanical experimental technique (ASMET) for transmission electron microscopy (TEM), which can observe the atomic-scale deformation dynamics of materials. This in situ mechanical testing technique allows the deformation of TEM samples through a simultaneous double-tilt function, making atomic-scale mechanical microscopy feasible. This methodology is generally applicable to thin films, nanowires (NWs), tubes and regular TEM samples to allow investigation of the dynamics of mechanically stressed samples at the atomic scale. We show several examples of this technique applied to Pt and Cu single/polycrystalline specimens. The in situ atomic-scale observation revealed that when the feature size of these materials approaches the nano-scale, they often exhibit "unusual" deformation behaviours compared to their bulk counterparts. For example, in Cu single-crystalline NWs, the elastic-plastic transition is size-dependent. An ultra-large elastic strain of 7.2%, which approaches the theoretical elasticity limit, can be achieved as the diameter of the NWs decreases to ∼6 nm. The crossover plasticity transition from full dislocations to partial dislocations and twins was also discovered as the diameter of the single-crystalline Cu NWs decreased. For Pt nanocrystals (NC), the long-standing uncertainties of atomic-scale plastic deformation mechanisms in NC materials (grain size G less than 15 nm) were clarified. For larger grains with G<∼10 nm, we frequently observed movements and interactions of cross-grain full dislocations. For G between 6 and 10 nm, stacking faults resulting from partial dislocations become more frequent. For G<∼6 nm, the plasticity mechanism transforms from a mode of cross-grain dislocation to a collective grain rotation mechanism. This grain rotation process is mediated by grain boundary (GB) dislocations with the assistance of GB diffusion and shuffling. These in situ atomic-scale images

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

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

PubMed

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

2017-06-27

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

Atomistics of Ge deposition on Si(100) by atomic layer epitaxy.

PubMed

Lin, D S; Wu, J L; Pan, S Y; Chiang, T C

2003-01-31

Chlorine termination of mixed Ge/Si(100) surfaces substantially enhances the contrast between Ge and Si sites in scanning tunneling microscopy observations. This finding enables a detailed investigation of the spatial distribution of Ge atoms deposited on Si(100) by atomic layer epitaxy. The results are corroborated by photoemission measurements aided by an unusually large chemical shift between Cl adsorbed on Si and Ge. Adsorbate-substrate atomic exchange during growth is shown to be important. The resulting interface is thus graded, but characterized by a very short length scale of about one monolayer.

Scaling Linguistic Characterization of Precipitation Variability

NASA Astrophysics Data System (ADS)

Primo, C.; Gutierrez, J. M.

2003-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2012-08-01

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

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

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 Pt 3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt 3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation;more » 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. In conlcusion, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.« less

Atomic-scale inversion of spin polarization at an organic-antiferromagnetic interface

NASA Astrophysics Data System (ADS)

Caffrey, Nuala M.; Ferriani, Paolo; Marocchi, Simone; Heinze, Stefan

2013-10-01

Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene (C6H6), cyclooctatetraene (C8H8), and a small transition-metal-benzene complex (BzV) adsorbed on a single atomic layer of Mn deposited on the W(110) surface—a surface which exhibits a nearly antiferromagnetic alignment of the magnetic moments in adjacent Mn rows. Due to the spin dependent hybridization of the molecular pz orbitals with the d states of the Mn monolayer, there is a significant reduction of the magnetic moments in the Mn film. Furthermore, the spin polarization at this organic-antiferromagnetic interface is found to be modulated on the atomic scale, both enhanced and inverted, as a result of the molecular adsorption. We show that this effect can be resolved by spin-polarized scanning tunneling microscopy (SP-STM). Our simulated SP-STM images display a spatially dependent spin resolved vacuum charge density above an adsorbed molecule—i.e., different regions above the molecule sustain different signs of spin polarization. While states with s and p symmetry dominate the vacuum charge density in the vicinity of the Fermi energy for the clean magnetic surface, we demonstrate that after a molecule is adsorbed those d states, which are normally suppressed due to their symmetry, can play a crucial role in the vacuum due to their interaction with the molecular orbitals. We also model the effect of small deviations from perfect antiferromagnetic ordering, induced by the slight canting of magnetic moments due to the spin spiral ground state of Mn/W(110).

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

PubMed

West, Aaron C; Duchimaza-Heredia, Juan J; Gordon, Mark S; Ruedenberg, Klaus

2017-11-22

The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic orbitals in terms of which the ab initio molecular wave function and energy can be expressed. These oriented quasi-atomic orbitals are the rigorous ab initio counterparts to the conceptual bond forming atomic hybrid orbitals of qualitative chemical reasoning. In the present work, the quasi-atomic orbitals are identified as bonding orbitals, lone pair orbitals, radical orbitals, vacant orbitals and orbitals with intermediate character. A program determines the bonding characteristics of all quasi-atomic orbitals in a molecule on the basis of their occupations, bond orders, kinetic bond orders, hybridizations and local symmetries. These data are collected in a record and provide the information for a comprehensive understanding of the synergism that generates the bonding structure that holds the molecule together. Applications to a series of molecules exhibit the complete bonding structures that are embedded in their ab initio wave functions. For the strong bonds in a molecule, the quasi-atomic orbitals provide quantitative ab initio amplifications of the Lewis dot symbols. Beyond characterizing strong bonds, the quasi-atomic analysis also yields an understanding of the weak interactions, such as vicinal, hyperconjugative and radical stabilizations, which can make substantial contributions to the molecular bonding structure.

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...Massively Parallel Simulator ( LAMMPS ) Software by N Scott Weingarten Weapons and Materials Research Directorate, ARL James P Larentzos Engility...Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) Software 5a. CONTRACT NUMBER 5b

Implementation of highly parallel and large scale GW calculations within the OpenAtom software

NASA Astrophysics Data System (ADS)

Ismail-Beigi, Sohrab

The need to describe electronic excitations with better accuracy than provided by band structures produced by Density Functional Theory (DFT) has been a long-term enterprise for the computational condensed matter and materials theory communities. In some cases, appropriate theoretical frameworks have existed for some time but have been difficult to apply widely due to computational cost. For example, the GW approximation incorporates a great deal of important non-local and dynamical electronic interaction effects but has been too computationally expensive for routine use in large materials simulations. OpenAtom is an open source massively parallel ab initiodensity functional software package based on plane waves and pseudopotentials (http://charm.cs.uiuc.edu/OpenAtom/) that takes advantage of the Charm + + parallel framework. At present, it is developed via a three-way collaboration, funded by an NSF SI2-SSI grant (ACI-1339804), between Yale (Ismail-Beigi), IBM T. J. Watson (Glenn Martyna) and the University of Illinois at Urbana Champaign (Laxmikant Kale). We will describe the project and our current approach towards implementing large scale GW calculations with OpenAtom. Potential applications of large scale parallel GW software for problems involving electronic excitations in semiconductor and/or metal oxide systems will be also be pointed out.

Friction and Wear on the Atomic Scale

NASA Astrophysics Data System (ADS)

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

Friction has long been the subject of research: the empirical da Vinci-Amontons friction laws have been common knowledge for centuries. Macroscopic experiments performed by the school of Bowden and Tabor revealed that macroscopic friction can be related to the collective action of small asperities. Over the last 15 years, experiments performed with the atomic force microscope have provided new insights into the physics of single asperities sliding over surfaces. This development, together with the results from complementary experiments using surface force apparatus and the quartz microbalance, have led to the new field of nanotribology. At the same time, increasing computing power has permitted the simulation of processes that occur during sliding contact involving several hundreds of atoms. It has become clear that atomic processes cannot be neglected when interpreting nanotribology experiments. Even on well-defined surfaces, experiments have revealed that atomic structure is directly linked to friction force. This chapter will describe friction force microscopy experiments that reveal, more or less directly, atomic processes during sliding contact.

Characterization of Structural and Configurational Properties of DNA by Atomic Force Microscopy.

PubMed

Meroni, Alice; Lazzaro, Federico; Muzi-Falconi, Marco; Podestà, Alessandro

2018-01-01

We describe a method to extract quantitative information on DNA structural and configurational properties from high-resolution topographic maps recorded by atomic force microscopy (AFM). DNA molecules are deposited on mica surfaces from an aqueous solution, carefully dehydrated, and imaged in air in Tapping Mode. Upon extraction of the spatial coordinates of the DNA backbones from AFM images, several parameters characterizing DNA structure and configuration can be calculated. Here, we explain how to obtain the distribution of contour lengths, end-to-end distances, and gyration radii. This modular protocol can be also used to characterize other statistical parameters from AFM topographies.

Detecting the Curvature of de Sitter Universe with Two Entangled Atoms

NASA Astrophysics Data System (ADS)

Tian, Zehua; Wang, Jieci; Jing, Jiliang; Dragan, Andrzej

2016-10-01

Casimir-Polder interaction arises from the vacuum fluctuations of quantum field that depend on spacetime curvature and thus is spacetime-dependent. Here we show how to use the resonance Casimir-Polder interaction (RCPI) between two entangled atoms to detect spacetime curvature. We find that the RCPI of two static entangled atoms in the de Sitter-invariant vacuum depends on the de Sitter spacetime curvature relevant to the temperature felt by the static observer. It is characterized by a 1/L2 power law decay when beyond a characteristic length scale associated to the breakdown of a local inertial description of the two-atom system. However, the RCPI of the same setup embedded in a thermal bath in the Minkowski universe is temperature-independent and is always characterized by a 1/L power law decay. Therefore, although a single static atom in the de Sitter-invariant vacuum responds as if it were bathed in thermal radiation in a Minkowski universe, using the distinct difference between RCPI of two entangled atoms one can in principle distinguish these two universes.

Detecting the Curvature of de Sitter Universe with Two Entangled Atoms.

PubMed

Tian, Zehua; Wang, Jieci; Jing, Jiliang; Dragan, Andrzej

2016-10-12

Casimir-Polder interaction arises from the vacuum fluctuations of quantum field that depend on spacetime curvature and thus is spacetime-dependent. Here we show how to use the resonance Casimir-Polder interaction (RCPI) between two entangled atoms to detect spacetime curvature. We find that the RCPI of two static entangled atoms in the de Sitter-invariant vacuum depends on the de Sitter spacetime curvature relevant to the temperature felt by the static observer. It is characterized by a 1/L 2 power law decay when beyond a characteristic length scale associated to the breakdown of a local inertial description of the two-atom system. However, the RCPI of the same setup embedded in a thermal bath in the Minkowski universe is temperature-independent and is always characterized by a 1/L power law decay. Therefore, although a single static atom in the de Sitter-invariant vacuum responds as if it were bathed in thermal radiation in a Minkowski universe, using the distinct difference between RCPI of two entangled atoms one can in principle distinguish these two universes.

Detecting the Curvature of de Sitter Universe with Two Entangled Atoms

PubMed Central

Tian, Zehua; Wang, Jieci; Jing, Jiliang; Dragan, Andrzej

2016-01-01

Casimir-Polder interaction arises from the vacuum fluctuations of quantum field that depend on spacetime curvature and thus is spacetime-dependent. Here we show how to use the resonance Casimir-Polder interaction (RCPI) between two entangled atoms to detect spacetime curvature. We find that the RCPI of two static entangled atoms in the de Sitter-invariant vacuum depends on the de Sitter spacetime curvature relevant to the temperature felt by the static observer. It is characterized by a 1/L2 power law decay when beyond a characteristic length scale associated to the breakdown of a local inertial description of the two-atom system. However, the RCPI of the same setup embedded in a thermal bath in the Minkowski universe is temperature-independent and is always characterized by a 1/L power law decay. Therefore, although a single static atom in the de Sitter-invariant vacuum responds as if it were bathed in thermal radiation in a Minkowski universe, using the distinct difference between RCPI of two entangled atoms one can in principle distinguish these two universes. PMID:27731419

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.

Atomic-scale investigations of current and future devices: from nitride-based transistors to quantum computing

NASA Astrophysics Data System (ADS)

Gordon, Luke

Our era is defined by its technology, and our future is dependent on its continued evolution. Over the past few decades, we have witnessed the expansion of advanced technology into all walks of life and all industries, driven by the exponential increase in the speed and power of semiconductor-based devices. However, as the length scale of devices reaches the atomic scale, a deep understanding of atomistic theory and its application is increasingly crucial. In order to illustrate the power of an atomistic approach to understanding devices, we will present results and conclusions from three interlinked projects: n-type doping of III-nitride semiconductors, defects for quantum computing, and macroscopic simulations of devices. First, we will study effective n-type doping of III-nitride semiconductors and their alloys, and analyze the barriers to effective n-type doping of III-nitrides and their alloys. In particular, we will study the formation of DX centers, and predict alloy composition onsets for various III-nitride alloys. In addition, we will perform a comprehensive study of alternative dopants, and provide potential alternative dopants to improve n-type conductivity in AlN and wide-band-gap nitride alloys. Next, we will discuss how atomic-scale defects can act as a curse for the development of quantum computers by contributing to decoherence at an atomic scale, specifically investigating the effect of two-level state defects (TLS) systems in alumina as a source of decoherence in superconducting qubits based on Josephson junctions; and also as a blessing, by allowing the identification of wholly new qubits in different materials, specifically showing calculations on defects in SiC for quantum computing applications. Finally, we will provide examples of recent calculations we have performed for devices using macrosopic device simulations, largely in conjunction with first-principles calculations. Specifically, we will discuss the power of using a multi-scale

Radical Chemistry and Charge Manipulation with an Atomic Force Microscope

NASA Astrophysics Data System (ADS)

Gross, Leo

The fuctionalization of tips by atomic manipulation dramatically increased the resolution of atomic force microscopy (AFM). The combination of high-resolution AFM with atomic manipulation now offers the unprecedented possibility to custom-design individual molecules by making and breaking bonds with the tip of the microscope and directly characterizing the products on the atomic scale. We recently applied this technique to generate and study reaction intermediates and to investigate chemical reactions trigged by atomic manipulation. We formed diradicals by dissociating halogen atoms and then reversibly triggered ring-opening and -closing reactions via atomic manipulation, allowing us to switch and control the molecule's reactivity, magnetic and optical properties. Additional information about charge states and charge distributions can be obtained by Kelvin probe force spectroscopy. On multilayer insulating films we investigated single-electron attachment, detachment and transfer between individual molecules. EU ERC AMSEL (682144), EU project PAMS (610446).

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.

Specific Adaptation of Gas Atomization Processing for Al-Based Alloy Powder for Additive Manufacturing

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

Anderson, Iver; Siemon, John

The initial three atomization attempts resulted in “freeze-outs” within the pour tubes in the pilot-scale system and yielded no powder. Re-evaluation of the alloy liquidus temperatures and melting characteristics, in collaboration with Alcoa, showed further superheat to be necessary to allow the liquid metal to flow through the pour tube to the atomization nozzle. A subsequent smaller run on the experimental atomization system verified these parameters and was successful, as were all successive runs on the larger pilot scale system. One alloy composition froze-out part way through the atomization on both pilot scale runs. SEM images showed needle formation andmore » phase segregations within the microstructure. Analysis of the pour tube freeze-out microstructures showed that large needles formed within the pour tube during the atomization experiment, which eventually blocked the melt stream. Alcoa verified the needle formation in this alloy using theoretical modeling of phase solidification. Sufficient powder of this composition was still generated to allow powder characterization and additive manufacturing trials at Alcoa.« less

Atomic scale structure and chemistry of interfaces by Z-contrast imaging and electron energy loss spectroscopy in the stem

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

McGibbon, M.M.; Browning, N.D.; Chisholm, M.F.

The macroscopic properties of many materials are controlled by the structure and chemistry at grain boundaries. A basic understanding of the structure-property relationship requires a technique which probes both composition and chemical bonding on an atomic scale. High-resolution Z-contrast imaging in the scanning transmission electron microscope (STEM) forms an incoherent image in which changes in atomic structure and composition across an interface can be interpreted directly without the need for preconceived atomic structure models. Since the Z-contrast image is formed by electrons scattered through high angles, parallel detection electron energy loss spectroscopy (PEELS) can be used simultaneously to provide complementarymore » chemical information on an atomic scale. The fine structure in the PEEL spectra can be used to investigate the local electronic structure and the nature of the bonding across the interface. In this paper we use the complimentary techniques of high resolution Z-contrast imaging and PEELS to investigate the atomic structure and chemistry of a 25{degree} symmetric tilt boundary in a bicrystal of the electroceramic SrTiO{sub 3}.« less

Atomic-scale simulation of dust grain collisions: Surface chemistry and dissipation beyond existing theory

NASA Astrophysics Data System (ADS)

Quadery, Abrar H.; Doan, Baochi D.; Tucker, William C.; Dove, Adrienne R.; Schelling, Patrick K.

2017-10-01

The early stages of planet formation involve steps where submicron-sized dust particles collide to form aggregates. However, the mechanism through which millimeter-sized particles aggregate to kilometer-sized planetesimals is still not understood. Dust grain collision experiments carried out in the environment of the Earth lead to the prediction of a 'bouncing barrier' at millimeter-sizes. Theoretical models, e.g., Johnson-Kendall-Roberts and Derjaguin-Muller-Toporov theories, lack two key features, namely the chemistry of dust grain surfaces, and a mechanism for atomic-scale dissipation of energy. Moreover, interaction strengths in these models are parameterized based on experiments done in the Earth's environment. To address these issues, we performed atomic-scale simulations of collisions between nonhydroxylated and hydroxylated amorphous silica nanoparticles. We used the ReaxFF approach which enables modeling chemical reactions using an empirical potential. We found that nonhydroxylated nanograins tend to adhere with much higher probability than suggested by existing theories. By contrast, hydroxylated nanograins exhibit a strong tendency to bounce. Also, the interaction between dust grains has the characteristics of a strong chemical force instead of weak van der Waals forces. This suggests that the formation of strong chemical bonds and dissipation via internal atomic vibration may result in aggregation beyond what is expected based on our current understanding. Our results also indicate that experiments should more carefully consider surface conditions to mimic the space environment. We also report results of simulations with molten silica nanoparticles. It is found that molten particles are more likely to adhere due to viscous dissipation, which supports theories that suggest aggregation to kilometer scales might require grains to be in a molten state.

STM studies of an atomic-scale gate electrode formed by a single charged vacancy in GaAs

NASA Astrophysics Data System (ADS)

Lee, Donghun; Daughton, David; Gupta, Jay

2009-03-01

Electric-field control of spin-spin interactions at the atomic level is desirable for the realization of spintronics and spin-based quantum computation. Here we demonstrate the realization of an atomic-scale gate electrode formed by a single charged vacancy on the GaAs(110) surface[1]. We can position these vacancies with atomic precision using the tip of a home-built, low temperature STM. Tunneling spectroscopy of single Mn acceptors is used to quantify the electrostatic field as a function of distance from the vacancy. Single Mn acceptors are formed by substituting Mn adatoms for Ga atoms in the first layer of the p-GaAs(110) surface[2]. Depending on the distance, the in-gap resonance of single Mn acceptors can shift as much as 200meV. Our data indicate that the electrostatic field decays according to a screened Coulomb potential. The charge state of the vacancy can be switched to neutral, as evidenced by the Mn resonance returning to its unperturbed position. Reversible control of the local electric field as well as charged states of defects in semiconductors can open new insights such as realizing an atomic-scale gate control and studying spin-spin interactions in semiconductors. http://www.physics.ohio-state.edu/sim jgupta [1] D. Lee and J.A. Gupta (in preparation) [2] D. Kitchen et al., Nature 442, 436-439 (2006)

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

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

Lim, Seungmin, E-mail: lim76@illinois.edu; 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.more » 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.« less

Sludge Characterization and Bench Scale Treatability Report

EPA Pesticide Factsheets

Nov. 10, 2010 letter from Mississippi Department of Environmental Quality (MDEQ) to Hercules, Inc. in Hattiesburg, MS about the findings of a August 20, 2010 Sludge Characterization and Bench Scale Treatability Report.

Enhancing light-atom interactions via atomic bunching

NASA Astrophysics Data System (ADS)

Schmittberger, Bonnie L.; Gauthier, Daniel J.

2014-07-01

There is a broad interest in enhancing the strength of light-atom interactions to the point where injecting a single photon induces a nonlinear material response. Here we show theoretically that sub-Doppler-cooled two-level atoms that are spatially organized by weak optical fields give rise to a nonlinear material response that is greatly enhanced beyond that attainable in a homogeneous gas. Specifically, in the regime where the intensity of the applied optical fields is much less than the off-resonance saturation intensity, we show that the third-order nonlinear susceptibility scales inversely with atomic temperature and, due to this scaling, can be two orders of magnitude larger than that of a homogeneous gas for typical experimental parameters. As a result, we predict that spatially bunched two-level atoms can exhibit single-photon nonlinearities. Our model is valid for all regimes of atomic bunching and simultaneously accounts for the backaction of the atoms on the optical fields. Our results agree with previous theoretical and experimental results for light-atom interactions that have considered only limited regimes of atomic bunching. For lattice beams tuned to the low-frequency side of the atomic transition, we find that the nonlinearity transitions from a self-focusing type to a self-defocusing type at a critical intensity. We also show that higher than third-order nonlinear optical susceptibilities are significant in the regime where the dipole potential energy is on the order of the atomic thermal energy. We therefore find that it is crucial to retain high-order nonlinearities to accurately predict interactions of laser fields with spatially organized ultracold atoms. The model presented here is a foundation for modeling low-light-level nonlinear optical processes for ultracold atoms in optical lattices.

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.

Effect of deposition rate on melting point of copper film catalyst substrate at atomic scale

NASA Astrophysics Data System (ADS)

Marimpul, Rinaldo; Syuhada, Ibnu; Rosikhin, Ahmad; Winata, Toto

2018-03-01

Annealing process of copper film catalyst substrate was studied by molcular dynamics simulation. This copper film catalyst substrate was produced using thermal evaporation method. The annealing process was limited in nanosecond order to observe the mechanism at atomic scale. We found that deposition rate parameter affected the melting point of catalyst substrate. The change of crystalline structure of copper atoms was observed before it had been already at melting point. The optimum annealing temperature was obtained to get the highest percentage of fcc structure on copper film catalyst substrate.

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

Experimental apparatus for overlapping a ground-state cooled ion with ultracold atoms

NASA Astrophysics Data System (ADS)

Meir, Ziv; Sikorsky, Tomas; Ben-shlomi, Ruti; Akerman, Nitzan; Pinkas, Meirav; Dallal, Yehonatan; Ozeri, Roee

2018-03-01

Experimental realizations of charged ions and neutral atoms in overlapping traps are gaining increasing interest due to their wide research application ranging from chemistry at the quantum level to quantum simulations of solid state systems. In this paper, we describe our experimental system in which we overlap a single ground-state cooled ion trapped in a linear Paul trap with a cloud of ultracold atoms such that both constituents are in the ?K regime. Excess micromotion (EMM) currently limits atom-ion interaction energy to the mK energy scale and above. We demonstrate spectroscopy methods and compensation techniques which characterize and reduce the ion's parasitic EMM energy to the ?K regime even for ion crystals of several ions. We further give a substantial review on the non-equilibrium dynamics which governs atom-ion systems. The non-equilibrium dynamics is manifested by a power law distribution of the ion's energy. We also give an overview on the coherent and non-coherent thermometry tools which can be used to characterize the ion's energy distribution after single to many atom-ion collisions.

Semi-empirical scaling for ion-atom single charge exchange cross sections in the intermediate velocity regime

NASA Astrophysics Data System (ADS)

Friedman, B.; DuCharme, G.

2017-06-01

We present a semi-empirical scaling law for non-resonant ion-atom single charge exchange cross sections for collisions with velocities from {10}7 {{t}}{{o}} {10}9 {cm} {{{s}}}-1 and ions with positive charge q< 8. Non-resonant cross sections tend to have a velocity peak at collision velocities v≲ 1 {{a}}{{u}} with exponential decay around this peak. We construct a scaling formula for the location of this peak then choose a functional form for the cross section curve and scale it. The velocity at which the cross section peaks, v m, is proportional to the energy defect of the collision, {{Δ }}E, which we predict with the decay approximation. The value of the cross section maximum is proportional to the charge state q, inversely proportional to the target ionization energy I T, and inversely proportional to v m. For the shape of the cross section curve, we use a function that decays exponentially asymptotically at high and low velocities. We scale this function with parameters {v}{{m}},{I}{{T}},{Z}{{T}},{and} {Z}{{P}}, where the {Z}{{T},{{P}}} are the target and projectile atomic numbers. For the more than 100 cross section curves that we use to find the scaling rules, the scaling law predicts cross sections within a little over a factor of 2 on average.

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

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.

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.

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

Approach to thermal equilibrium in atomic collisions.

PubMed

Zhang, P; Kharchenko, V; Dalgarno, A; Matsumi, Y; Nakayama, T; Takahashi, K

2008-03-14

The energy relaxation of fast atoms moving in a thermal bath gas is explored experimentally and theoretically. Two time scales characterize the equilibration, one a short time, in which the isotropic energy distribution profile relaxes to a Maxwellian shape at some intermediate effective temperature, and the second, a longer time in which the relaxation preserves a Maxwellian distribution and its effective temperature decreases continuously to the bath gas temperature. The formation and preservation of a Maxwellian distribution does not depend on the projectile to bath gas atom mass ratio. This two-stage behavior arises due to the dominance of small angle scattering and small energy transfer in the collisions of neutral particles. Measurements of the evolving Doppler profiles of emission from excited initially energetic nitrogen atoms traversing bath gases of helium and argon confirm the theoretical predictions.

A kilobyte rewritable atomic memory

NASA Astrophysics Data System (ADS)

Kalff, Floris; Rebergen, Marnix; Fahrenfort, Nora; Girovsky, Jan; Toskovic, Ranko; Lado, Jose; FernáNdez-Rossier, JoaquíN.; Otte, Sander

The ability to manipulate individual atoms by means of scanning tunneling microscopy (STM) opens op opportunities for storage of digital data on the atomic scale. Recent achievements in this direction include data storage based on bits encoded in the charge state, the magnetic state, or the local presence of single atoms or atomic assemblies. However, a key challenge at this stage is the extension of such technologies into large-scale rewritable bit arrays. We demonstrate a digital atomic-scale memory of up to 1 kilobyte (8000 bits) using an array of individual surface vacancies in a chlorine terminated Cu(100) surface. The chlorine vacancies are found to be stable at temperatures up to 77 K. The memory, crafted using scanning tunneling microscopy at low temperature, can be read and re-written automatically by means of atomic-scale markers, and offers an areal density of 502 Terabits per square inch, outperforming state-of-the-art hard disk drives by three orders of magnitude.

Atomic-scale bonding of bulk metallic glass to crystalline aluminum

NASA Astrophysics Data System (ADS)

Liu, K. X.; Liu, W. D.; Wang, J. T.; Yan, H. H.; Li, X. J.; Huang, Y. J.; Wei, X. S.; Shen, J.

2008-08-01

A Ti40Zr25Cu12Ni3Be20 bulk metallic glass (BMG) was welded to a crystalline aluminum by the parallel plate explosive welding method. Experimental evidence and numerical simulation show that atomic-scale bonding between the BMG and the crystalline aluminum can be achieved, and the weldment on the BMG side can retain its amorphous state without any indication of crystallization in the welding process. Nanoindentation tests reveal that the interface of the explosive joints exhibits a significant increase in hardness compared to the matrix on its two sides. The joining of BMG and crystalline materials opens a window to the applications of BMGs in engineering.

Absolute Scale Quantitative Off-Axis Electron Holography at Atomic Resolution

NASA Astrophysics Data System (ADS)

Winkler, Florian; Barthel, Juri; Tavabi, Amir H.; Borghardt, Sven; Kardynal, Beata E.; Dunin-Borkowski, Rafal E.

2018-04-01

An absolute scale match between experiment and simulation in atomic-resolution off-axis electron holography is demonstrated, with unknown experimental parameters determined directly from the recorded electron wave function using an automated numerical algorithm. We show that the local thickness and tilt of a pristine thin WSe2 flake can be measured uniquely, whereas some electron optical aberrations cannot be determined unambiguously for a periodic object. The ability to determine local specimen and imaging parameters directly from electron wave functions is of great importance for quantitative studies of electrostatic potentials in nanoscale materials, in particular when performing in situ experiments and considering that aberrations change over time.

Atom-by-atom assembly of defect-free one-dimensional cold atom arrays.

PubMed

Endres, Manuel; Bernien, Hannes; Keesling, Alexander; Levine, Harry; Anschuetz, Eric R; Krajenbrink, Alexandre; Senko, Crystal; Vuletic, Vladan; Greiner, Markus; Lukin, Mikhail D

2016-11-25

The realization of large-scale fully controllable quantum systems is an exciting frontier in modern physical science. We use atom-by-atom assembly to implement a platform for the deterministic preparation of regular one-dimensional arrays of individually controlled cold atoms. In our approach, a measurement and feedback procedure eliminates the entropy associated with probabilistic trap occupation and results in defect-free arrays of more than 50 atoms in less than 400 milliseconds. The technique is based on fast, real-time control of 100 optical tweezers, which we use to arrange atoms in desired geometric patterns and to maintain these configurations by replacing lost atoms with surplus atoms from a reservoir. This bottom-up approach may enable controlled engineering of scalable many-body systems for quantum information processing, quantum simulations, and precision measurements. Copyright © 2016, American Association for the Advancement of Science.

Characterization of the Boundary Layers on Full-Scale Bluefin Tuna

DTIC Science & Technology

2014-09-30

NUWC-NPT Technical Report 12,163 30 September 2014 Characterization of the Boundary Layers on Full-Scale Bluefin Tuna Kimberly M. Cipolla...Center Division Newport, under Section 219 Research Project, “Characterization of the Boundary Layers on Full-Scale Bluefin Tuna ,” principal...K. Amaral (Code 1522). The author thanks Barbara Block (Stanford University), head of the Tuna Research and Conservation Center (TRCC) at the

Atomic Scale Medium Range Order and Relaxation Dynamics in Metallic Glass

NASA Astrophysics Data System (ADS)

Zhang, Pei

We studied the atomic scale structure of bulk metallic glass (BMG) with the combination of fluctuation electron microscopy (FEM) and hybrid reverse Monte Carlo (HRMC) simulation. Medium range order (MRO), which occupies the length scale between short range order (SRO) and long-range order, plays an important role on the properties of metallic glass, but the characterization of MRO in experiment is difficult because conventional techniques are not sensitive to the structure at MRO scale. Compared with the X-ray and neutron which can measure SRO by two-body correlation functions, FEM is an effective way to detect MRO structure through three and four-body correlation functions, providing information about the size, distribution, and internal structure of MRO combing HRMC modeling. Thickness estimation is necessary in FEM experiment and HRMC calculation, so in Chapter 3, we measured the elastic and inelastic mean free paths of metallic glass alloys based on focused ion beam prepared thin samples with measured thickness gradients. We developed a model based on the Wentzel atomic model to predict the elastic mean free path for other amorphous materials. In Chapter 4, we studied the correlation of MRO and glass forming ability ZrCuAl alloy. Results from Variable resolution fluctuation microscopy show that in Zr50Cu35Al15 the crystal-like clusters shrink but become more ordered, while icosahedral-like clusters grow. Compared with Zr50Cu45Al5, Zr50Cu35Al15 with poorer glass forming ability exhibits more stable crystal-like structure under annealing, indicating that destabilizing crystal-like structures is important to achieve better glass forming ability in this alloy. In Chapter 5, we studied the crystallization and MRO structural in deformed and quenched Ni60Nb40 metallic glass. The deformed Ni60Nb40 contains fewer icosahedral-like Voronoi clusters and more crystal-like and bcc-like Voronoi clusters. The crystal-like and bcc-like medium range order clusters may be the

A kilobyte rewritable atomic memory

NASA Astrophysics Data System (ADS)

Kalff, F. E.; Rebergen, M. P.; Fahrenfort, E.; Girovsky, J.; Toskovic, R.; Lado, J. L.; Fernández-Rossier, J.; Otte, A. F.

2016-11-01

The advent of devices based on single dopants, such as the single-atom transistor, the single-spin magnetometer and the single-atom memory, has motivated the quest for strategies that permit the control of matter with atomic precision. Manipulation of individual atoms by low-temperature scanning tunnelling microscopy provides ways to store data in atoms, encoded either into their charge state, magnetization state or lattice position. A clear challenge now is the controlled integration of these individual functional atoms into extended, scalable atomic circuits. Here, we present a robust digital atomic-scale memory of up to 1 kilobyte (8,000 bits) using an array of individual surface vacancies in a chlorine-terminated Cu(100) surface. The memory can be read and rewritten automatically by means of atomic-scale markers and offers an areal density of 502 terabits per square inch, outperforming state-of-the-art hard disk drives by three orders of magnitude. Furthermore, the chlorine vacancies are found to be stable at temperatures up to 77 K, offering the potential for expanding large-scale atomic assembly towards ambient conditions.

xGASS: total cold gas scaling relations and molecular-to-atomic gas ratios of galaxies in the local Universe

NASA Astrophysics Data System (ADS)

Catinella, Barbara; Saintonge, Amélie; Janowiecki, Steven; Cortese, Luca; Davé, Romeel; Lemonias, Jenna J.; Cooper, Andrew P.; Schiminovich, David; Hummels, Cameron B.; Fabello, Silvia; Geréb, Katinka; Kilborn, Virginia; Wang, Jing

2018-05-01

We present the extended GALEX Arecibo SDSS Survey (xGASS), a gas fraction-limited census of the atomic hydrogen (H I) gas content of 1179 galaxies selected only by stellar mass (M⋆ = 109-1011.5 M⊙) and redshift (0.01 < z < 0.05). This includes new Arecibo observations of 208 galaxies, for which we release catalogues and H I spectra. In addition to extending the GASS H I scaling relations by one decade in stellar mass, we quantify total (atomic+molecular) cold gas fractions and molecular-to-atomic gas mass ratios, Rmol, for the subset of 477 galaxies observed with the IRAM 30 m telescope. We find that atomic gas fractions keep increasing with decreasing stellar mass, with no sign of a plateau down to log M⋆/M⊙ = 9. Total gas reservoirs remain H I-dominated across our full stellar mass range, hence total gas fraction scaling relations closely resemble atomic ones, but with a scatter that strongly correlates with Rmol, especially at fixed specific star formation rate. On average, Rmol weakly increases with stellar mass and stellar surface density μ⋆, but individual values vary by almost two orders of magnitude at fixed M⋆ or μ⋆. We show that, for galaxies on the star-forming sequence, variations of Rmol are mostly driven by changes of the H I reservoirs, with a clear dependence on μ⋆. Establishing if galaxy mass or structure plays the most important role in regulating the cold gas content of galaxies requires an accurate separation of bulge and disc components for the study of gas scaling relations.

Semi-empirical scaling for ion–atom single charge exchange cross sections in the intermediate velocity regime

DOE PAGES

Friedman, B.; DuCharme, G.

2017-05-11

We present a semi-empirical scaling law for non-resonant ion–atom single charge exchange cross sections for collisions with velocities frommore » $${10}^{7}\\,{\\rm{t}}{\\rm{o}}\\,{10}^{9}\\,\\mathrm{cm}\\,{{\\rm{s}}}^{-1}$$ and ions with positive charge $$q\\lt 8$$. Non-resonant cross sections tend to have a velocity peak at collision velocities $$v\\lesssim 1\\ {\\rm{a}}{\\rm{u}}$$ with exponential decay around this peak. We construct a scaling formula for the location of this peak then choose a functional form for the cross section curve and scale it. The velocity at which the cross section peaks, v m, is proportional to the energy defect of the collision, $${\\rm{\\Delta }}E$$, which we predict with the decay approximation. The value of the cross section maximum is proportional to the charge state q, inversely proportional to the target ionization energy I T, and inversely proportional to v m. For the shape of the cross section curve, we use a function that decays exponentially asymptotically at high and low velocities. We scale this function with parameters $${v}_{{\\rm{m}}},{I}_{{\\rm{T}}},{Z}_{{\\rm{T}}},\\mathrm{and}\\ {Z}_{{\\rm{P}}}$$, where the $${Z}_{{\\rm{T}},{\\rm{P}}}$$ are the target and projectile atomic numbers. In conclusion, for the more than 100 cross section curves that we use to find the scaling rules, the scaling law predicts cross sections within a little over a factor of 2 on average.« less

Atomic level characterization of cadmium selenide nanocrystal systems using atomic number contrast scanning transmission electron microscopy and Rutherford backscattering spectroscopy

NASA Astrophysics Data System (ADS)

McBride, James R.

This project involved the characterization of CdSe nanocrystals. Through the use of Atomic Number Contrast Scanning Transmission Electron Microscopy (Z-STEM) and Rutherford Backscattering Spectroscopy (RBS), atomic level structure and chemical information was obtained. Specifically, CdSe nanocrystals produced using a mixture of hexadecylamine (HDA) and trioctylphosphine oxide (TOPO) were determined to be spherical compared to nanocrystals produced in TOPO only, which had elongated (101) facets. Additionally, the first Z-STEM images of CdSe/ZnS core/shell nanocrystals were obtained. From these images, the growth mechanism of the ZnS shell was determined and the existence of non-fluorescent ZnS particles was confirmed. Through collaboration with Quantum Dot Corp., core/shell nanocrystals with near unity quantum yield were developed. These core/shell nanocrystals included a US intermediate layer to improve shell coverage.

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

PubMed

Wiggins, Paul A; van der Heijden, Thijn; Moreno-Herrero, Fernando; Spakowitz, Andrew; Phillips, Rob; Widom, Jonathan; Dekker, Cees; Nelson, Philip C

2006-11-01

The mechanics of DNA bending on intermediate length scales (5-100 nm) plays a key role in many cellular processes, and is also important in the fabrication of artificial DNA structures, but previous experimental studies of DNA mechanics have focused on longer length scales than these. We use high-resolution atomic force microscopy on individual DNA molecules to obtain a direct measurement of the bending energy function appropriate for scales down to 5 nm. Our measurements imply that the elastic energy of highly bent DNA conformations is lower than predicted by classical elasticity models such as the worm-like chain (WLC) model. For example, we found that on short length scales, spontaneous large-angle bends are many times more prevalent than predicted by the WLC model. We test our data and model with an interlocking set of consistency checks. Our analysis also shows how our model is compatible with previous experiments, which have sometimes been viewed as confirming the WLC.

Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale.

PubMed

Groß, Axel

2018-04-23

There is a strong need to improve the efficiency of electrochemical energy storage, but progress is hampered by significant technological and scientific challenges. This review describes the potential contribution of atomic-scale modeling to the development of more efficient batteries, with a particular focus on first-principles electronic structure calculations. Numerical and theoretical obstacles are discussed, along with ways to overcome them, and some recent examples are presented illustrating the insights into electrochemical energy storage that can be gained from quantum chemical studies.

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.

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.

Electrical characterization of grain boundaries of CZTS thin films using conductive atomic force microscopy techniques

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

Muhunthan, N.; Singh, Om Pal; Toutam, Vijaykumar, E-mail: toutamvk@nplindia.org

2015-10-15

Graphical abstract: Experimental setup for conducting AFM (C-AFM). - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film was grown by reactive co-sputtering. • The electronic properties were probed using conducting atomic force microscope, scanning Kelvin probe microscopy and scanning capacitance microscopy. • C-AFM current flow mainly through grain boundaries rather than grain interiors. • SKPM indicated higher potential along the GBs compared to grain interiors. • The SCM explains that charge separation takes place at the interface of grain and grain boundary. - Abstract: Electrical characterization of grain boundaries (GB) of Cu-deficient CZTS (Copper Zinc Tin Sulfide) thin films wasmore » done using atomic force microscopic (AFM) techniques like Conductive atomic force microscopy (CAFM), Kelvin probe force microscopy (KPFM) and scanning capacitance microscopy (SCM). Absorbance spectroscopy was done for optical band gap calculations and Raman, XRD and EDS for structural and compositional characterization. Hall measurements were done for estimation of carrier mobility. CAFM and KPFM measurements showed that the currents flow mainly through grain boundaries (GB) rather than grain interiors. SCM results showed that charge separation mainly occurs at the interface of grain and grain boundaries and not all along the grain boundaries.« less

Evolution of the Contact Area with Normal Load for Rough Surfaces: from Atomic to Macroscopic Scales.

PubMed

Huang, Shiping

2017-11-13

The evolution of the contact area with normal load for rough surfaces has great fundamental and practical importance, ranging from earthquake dynamics to machine wear. This work bridges the gap between the atomic scale and the macroscopic scale for normal contact behavior. The real contact area, which is formed by a large ensemble of discrete contacts (clusters), is proven to be much smaller than the apparent surface area. The distribution of the discrete contact clusters and the interaction between them are key to revealing the mechanism of the contacting solids. To this end, Green's function molecular dynamics (GFMD) is used to study both how the contact cluster evolves from the atomic scale to the macroscopic scale and the interaction between clusters. It is found that the interaction between clusters has a strong effect on their formation. The formation and distribution of the contact clusters is far more complicated than that predicted by the asperity model. Ignorance of the interaction between them leads to overestimating the contacting force. In real contact, contacting clusters are smaller and more discrete due to the interaction between the asperities. Understanding the exact nature of the contact area with the normal load is essential to the following research on friction.

Evolution of the Contact Area with Normal Load for Rough Surfaces: from Atomic to Macroscopic Scales

NASA Astrophysics Data System (ADS)

Huang, Shiping

2017-11-01

The evolution of the contact area with normal load for rough surfaces has great fundamental and practical importance, ranging from earthquake dynamics to machine wear. This work bridges the gap between the atomic scale and the macroscopic scale for normal contact behavior. The real contact area, which is formed by a large ensemble of discrete contacts (clusters), is proven to be much smaller than the apparent surface area. The distribution of the discrete contact clusters and the interaction between them are key to revealing the mechanism of the contacting solids. To this end, Green's function molecular dynamics (GFMD) is used to study both how the contact cluster evolves from the atomic scale to the macroscopic scale and the interaction between clusters. It is found that the interaction between clusters has a strong effect on their formation. The formation and distribution of the contact clusters is far more complicated than that predicted by the asperity model. Ignorance of the interaction between them leads to overestimating the contacting force. In real contact, contacting clusters are smaller and more discrete due to the interaction between the asperities. Understanding the exact nature of the contact area with the normal load is essential to the following research on friction.

Atomic Force Microscopy Techniques for Nanomechanical Characterization: A Polymeric Case Study

NASA Astrophysics Data System (ADS)

Reggente, Melania; Rossi, Marco; Angeloni, Livia; Tamburri, Emanuela; Lucci, Massimiliano; Davoli, Ivan; Terranova, Maria Letizia; Passeri, Daniele

2015-04-01

Atomic force microscopy (AFM) is a versatile tool to perform mechanical characterization of surface samples at the nanoscale. In this work, we review two of such methods, namely contact resonance AFM (CR-AFM) and torsional harmonics AFM (TH-AFM). First, such techniques are illustrated and their applicability on materials with elastic moduli in different ranges are discussed, together with their main advantages and limitations. Then, a case study is presented in which we report the mechanical characterization using both CR-AFM and TH-AFM of polyaniline and polyaniniline doped with nanodiamond particles tablets prepared by a pressing process. We determined the indentation modulus values of their surfaces, which were found in fairly good agreement, thus demonstrating the accuracy of the techniques. Finally, the determined surface elastic moduli have been compared with the bulk ones measured through standard indentation testing.

Atomic structure of water/Au, Ag, Cu and Pt atomic junctions.

PubMed

Li, Yu; Kaneko, Satoshi; Fujii, Shintaro; Nishino, Tomoaki; Kiguchi, Manabu

2017-02-08

Much progress has been made in understanding the transport properties of atomic-scale conductors. We prepared atomic-scale metal contacts of Cu, Ag, Au and Pt using a mechanically controllable break junction method at 10 K in a cryogenic vacuum. Water molecules were exposed to the metal atomic contacts and the effect of molecular adsorption was investigated by electronic conductance measurements. Statistical analysis of the electronic conductance showed that the water molecule(s) interacted with the surface of the inert Au contact and the reactive Cu ant Pt contacts, where molecular adsorption decreased the electronic conductance. A clear conductance signature of water adsorption was not apparent at the Ag contact. Detailed analysis of the conductance behaviour during a contact-stretching process indicated that metal atomic wires were formed for the Au and Pt contacts. The formation of an Au atomic wire consisting of low coordination number atoms leads to increased reactivity of the inert Au surface towards the adsorption of water.

Characterization of Nanoporous Materials with Atom Probe Tomography.

PubMed

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

2015-06-01

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

Quasi-Solid-State Single-Atom Transistors.

PubMed

Xie, Fangqing; Peukert, Andreas; Bender, Thorsten; Obermair, Christian; Wertz, Florian; Schmieder, Philipp; Schimmel, Thomas

2018-06-21

The single-atom transistor represents a quantum electronic device at room temperature, allowing the switching of an electric current by the controlled and reversible relocation of one single atom within a metallic quantum point contact. So far, the device operates by applying a small voltage to a control electrode or "gate" within the aqueous electrolyte. Here, the operation of the atomic device in the quasi-solid state is demonstrated. Gelation of pyrogenic silica transforms the electrolyte into the quasi-solid state, exhibiting the cohesive properties of a solid and the diffusive properties of a liquid, preventing the leakage problem and avoiding the handling of a liquid system. The electrolyte is characterized by cyclic voltammetry, conductivity measurements, and rotation viscometry. Thus, a first demonstration of the single-atom transistor operating in the quasi-solid-state is given. The silver single-atom and atomic-scale transistors in the quasi-solid-state allow bistable switching between zero and quantized conductance levels, which are integer multiples of the conductance quantum G 0  = 2e 2 /h. Source-drain currents ranging from 1 to 8 µA are applied in these experiments. Any obvious influence of the gelation of the aqueous electrolyte on the electron transport within the quantum point contact is not observed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Imaging Atomic-Scale Clustering in III–V Semiconductor Alloys

DOE PAGES

Hirst, Louise C.; Kotulak, Nicole A.; Tomasulo, Stephanie; ...

2017-03-13

Quaternary alloys are essential for the development of high-performance optoelectronic devices. However, immiscibility of the constituent elements can make these materials vulnerable to phase segregation, which degrades the optical and electrical properties of the solid. High-efficiency III–V photovoltaic cells are particularly sensitive to this degradation. InAlAsSb lattice matched to InP is a promising candidate material for high-bandgap subcells of a multijunction photovoltaic device. However, previous studies of this material have identified characteristic signatures of compositional variation, including anomalous low-energy photoluminescence. In this paper, atomic-scale clustering is observed in InAlAsSb via quantitative scanning transmission electron microscopy. Finally, image quantification of atomicmore » column intensity ratios enables the comparison with simulated images, confirming the presence of nonrandom compositional variation in this multispecies alloy.« less

Superconducting ferecrystals: turbostratically disordered atomic-scale layered (PbSe)1.14(NbSe2)n thin films.

PubMed

Grosse, Corinna; Alemayehu, Matti B; Falmbigl, Matthias; Mogilatenko, Anna; Chiatti, Olivio; Johnson, David C; Fischer, Saskia F

2016-09-16

Hybrid electronic heterostructure films of semi- and superconducting layers possess very different properties from their bulk counterparts. Here, we demonstrate superconductivity in ferecrystals: turbostratically disordered atomic-scale layered structures of single-, bi- and trilayers of NbSe2 separated by PbSe layers. The turbostratic (orientation) disorder between individual layers does not destroy superconductivity. Our method of fabricating artificial sequences of atomic-scale 2D layers, structurally independent of their neighbours in the growth direction, opens up new possibilities of stacking arbitrary numbers of hybrid layers which are not available otherwise, because epitaxial strain is avoided. The observation of superconductivity and systematic Tc changes with nanostructure make this synthesis approach of particular interest for realizing hybrid systems in the search of 2D superconductivity and the design of novel electronic heterostructures.

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

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

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

1995-08-01

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

Imaging of radiation damage using complementary field ion microscopy and atom probe tomography.

PubMed

Dagan, Michal; Hanna, Luke R; Xu, Alan; Roberts, Steve G; Smith, George D W; Gault, Baptiste; Edmondson, Philip D; Bagot, Paul A J; Moody, Michael P

2015-12-01

Radiation damage in tungsten and a tungsten-tantalum alloy, both of relevance to nuclear fusion research, has been characterized using a combination of field ion microscopy (FIM) imaging and atom probe tomography (APT). While APT provides 3D analytical imaging with sub-nanometer resolution, FIM is capable of imaging the arrangements of single atoms on a crystal lattice and has the potential to provide insights into radiation induced crystal damage, all the way down to its smallest manifestation--a single vacancy. This paper demonstrates the strength of combining these characterization techniques. In ion implanted tungsten, it was found that atomic scale lattice damage is best imaged using FIM. In certain cases, APT reveals an identifiable imprint in the data via the segregation of solute and impurities and trajectory aberrations. In a W-5at%Ta alloy, a combined APT-FIM study was able to determine the atomic distribution of tantalum inside the tungsten matrix. An indirect method was implemented to identify tantalum atoms inside the tungsten matrix in FIM images. By tracing irregularities in the evaporation sequence of atoms imaged with FIM, this method enables the benefit of FIM's atomic resolution in chemical distinction between the two species. Copyright © 2015 Elsevier B.V. All rights reserved.

Characterization of atomic spin polarization lifetime of cesium vapor cells with neon buffer gas

NASA Astrophysics Data System (ADS)

Lou, Janet W.; Cranch, Geoffrey A.

2018-02-01

The dephasing time of spin-polarized atoms in an atomic vapor cell plays an important role in determining the stability of vapor-cell clocks as well as the sensitivity of optically-pumped magnetometers. The presence of a buffer gas can extend the lifetime of these atoms. Many vapor cell systems operate at a fixed (often elevated) temperature. For ambient temperature operation with no temperature control, it is necessary to characterize the temperature dependence as well. We present a spin-polarization lifetime study of Cesium vapor cells with different buffer gas pressures, and find good agreement with expectations based on the combined effects of wall collisions, spin exchange, and spin destruction. For our (7.5 mm diameter) vapor cells, the lifetime can be increased by two orders of magnitude by introducing Ne buffer gas up to 100 Torr. Additionally, the dependence of the lifetime on temperature is measured (25 - 47 oC) and simulated for the first time to our knowledge with reasonable agreement.

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

DOE PAGES

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

2017-08-22

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

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

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

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

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Correlation of experimentally measured atomic scale properties of EUV photoresist to modeling performance: an exploration

NASA Astrophysics Data System (ADS)

Kandel, Yudhishthir; Chandonait, Jonathan; Melvin, Lawrence S.; Marokkey, Sajan; Yan, Qiliang; Grzeskowiak, Steven; Painter, Benjamin; Denbeaux, Gregory

2017-03-01

Extreme ultraviolet (EUV) lithography at 13.5 nm stands at the crossroads of next generation patterning technology for high volume manufacturing of integrated circuits. Photo resist models that form the part of overall pattern transform model for lithography play a vital role in supporting this effort. The physics and chemistry of these resists must be understood to enable the construction of accurate models for EUV Optical Proximity Correction (OPC). In this study, we explore the possibility of improving EUV photo-resist models by directly correlating the parameters obtained from experimentally measured atomic scale physical properties; namely, the effect of interaction of EUV photons with photo acid generators in standard chemically amplified EUV photoresist, and associated electron energy loss events. Atomic scale physical properties will be inferred from the measurements carried out in Electron Resist Interaction Chamber (ERIC). This study will use measured physical parameters to establish a relationship with lithographically important properties, such as line edge roughness and CD variation. The data gathered from these measurements is used to construct OPC models of the resist.

Characterization of sputtering deposited NiTi shape memory thin films using a temperature controllable atomic force microscope

NASA Astrophysics Data System (ADS)

He, Q.; Huang, W. M.; Hong, M. H.; Wu, M. J.; Fu, Y. Q.; Chong, T. C.; Chellet, F.; Du, H. J.

2004-10-01

NiTi shape memory thin films are potentially desirable for micro-electro-mechanical system (MEMS) actuators, because they have a much higher work output per volume and also a significantly improved response speed due to a larger surface-to-volume ratio. A new technique using a temperature controllable atomic force microscope (AFM) is presented in order to find the transformation temperatures of NiTi shape memory thin films of micrometer size, since traditional techniques, such as differential scanning calorimetry (DSC) and the curvature method, have difficulty in dealing with samples of such a scale as this. This technique is based on the surface relief phenomenon in shape memory alloys upon thermal cycling. The reliability of this technique is investigated and compared with the DSC result in terms of the transformation fraction (xgr). It appears that the new technique is nondestructive, in situ and capable of characterizing sputtering deposited very small NiTi shape memory thin films.

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

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

Pelatt, Brian D.; Kokenyesi, Robert S.; Ravichandran, Ram

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 IPmore » 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.« less

Atomic-Resolution Spectrum Imaging of Semiconductor Nanowires.

PubMed

Zamani, Reza R; Hage, Fredrik S; Lehmann, Sebastian; Ramasse, Quentin M; Dick, Kimberly A

2018-03-14

Over the past decade, III-V heterostructure nanowires have attracted a surge of attention for their application in novel semiconductor devices such as tunneling field-effect transistors (TFETs). The functionality of such devices critically depends on the specific atomic arrangement at the semiconductor heterointerfaces. However, most of the currently available characterization techniques lack sufficient spatial resolution to provide local information on the atomic structure and composition of these interfaces. Atomic-resolution spectrum imaging by means of electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) is a powerful technique with the potential to resolve structure and chemical composition with sub-angstrom spatial resolution and to provide localized information about the physical properties of the material at the atomic scale. Here, we demonstrate the use of atomic-resolution EELS to understand the interface atomic arrangement in three-dimensional heterostructures in semiconductor nanowires. We observed that the radial interfaces of GaSb-InAs heterostructure nanowires are atomically abrupt, while the axial interface in contrast consists of an interfacial region where intermixing of the two compounds occurs over an extended spatial region. The local atomic configuration affects the band alignment at the interface and, hence, the charge transport properties of devices such as GaSb-InAs nanowire TFETs. STEM-EELS thus represents a very promising technique for understanding nanowire physical properties, such as differing electrical behavior across the radial and axial heterointerfaces of GaSb-InAs nanowires for TFET applications.

Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX

DTIC Science & Technology

2013-08-01

potential for HMX / RDX (3, 9). ...................................................................................8 1 1. Purpose This work...6 dispersion and electrostatic interactions. Constants for the SB potential are given in table 1. 8 Table 1. SB potential for HMX / RDX (3, 9...modeling dislocations in the energetic molecular crystal RDX using the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular

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.

Detection of Atomic Scale Changes in the Free Volume Void Size of Three-Dimensional Colorectal Cancer Cell Culture Using Positron Annihilation Lifetime Spectroscopy

PubMed Central

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. PMID:24392097

Atomic-scale planarization of 4H-SiC (0001) by combination of thermal oxidation and abrasive polishing

NASA Astrophysics Data System (ADS)

Deng, Hui; Endo, Katsuyoshi; Yamamura, Kazuya

2013-09-01

Thermal oxidation (TO) and abrasive polishing were combined for atomic-scale planarization of 4H-SiC. It was found that the oxide/SiC interface was atomically flat regardless of the thickness of the oxide. The specimen prepared by TO was dipped in HF solution to remove the oxide. However, owing to the residual silicon oxycarbide (Si-C-O), the step/terrace structure of 4H-SiC could not be observed. Nanoindentation tests revealed that the hardness of Si-C-O was much lower than that of SiC. A thermally oxidized SiC surface was polished using CeO2 abrasives, which resulted in an atomically flat surface with a well-ordered two-bilayer step/terrace structure.

Magnetic field dependence of the atomic collapse state in graphene

NASA Astrophysics Data System (ADS)

Moldovan, D.; Ramezani Masir, M.; Peeters, F. M.

2018-01-01

Quantum electrodynamics predicts that heavy atoms (Z > Zc ≈ 170 ) will undergo the process of atomic collapse where electrons sink into the positron continuum and a new family of so-called collapsing states emerges. The relativistic electrons in graphene exhibit the same physics but at a much lower critical charge (Zc ≈ 1 ) which has made it possible to confirm this phenomenon experimentally. However, there exist conflicting predictions on the effect of a magnetic field on atomic collapse. These theoretical predictions are based on the continuum Dirac-Weyl equation, which does not have an exact analytical solution for the interplay of a supercritical Coulomb potential and the magnetic field. Approximative solutions have been proposed, but because the two effects compete on similar energy scales, the theoretical treatment varies depending on the regime which is being considered. These limitations are overcome here by starting from a tight-binding approach and computing exact numerical results. By avoiding special limit cases, we found a smooth evolution between the different regimes. We predict that the atomic collapse effect persists even after the magnetic field is activated and that the critical charge remains unchanged. We show that the atomic collapse regime is characterized: (1) by a series of Landau level anticrossings and (2) by the absence of \\sqrt{B} scaling of the Landau levels with regard to magnetic field strength.

Nondestructive imaging of atomically thin nanostructures buried in silicon

PubMed Central

Gramse, Georg; Kölker, Alexander; Lim, Tingbin; Stock, Taylor J. Z.; Solanki, Hari; Schofield, Steven R.; Brinciotti, Enrico; Aeppli, Gabriel; Kienberger, Ferry; Curson, Neil J.

2017-01-01

It is now possible to create atomically thin regions of dopant atoms in silicon patterned with lateral dimensions ranging from the atomic scale (angstroms) to micrometers. These structures are building blocks of quantum devices for physics research and they are likely also to serve as key components of devices for next-generation classical and quantum information processing. Until now, the characteristics of buried dopant nanostructures could only be inferred from destructive techniques and/or the performance of the final electronic device; this severely limits engineering and manufacture of real-world devices based on atomic-scale lithography. Here, we use scanning microwave microscopy (SMM) to image and electronically characterize three-dimensional phosphorus nanostructures fabricated via scanning tunneling microscope–based lithography. The SMM measurements, which are completely nondestructive and sensitive to as few as 1900 to 4200 densely packed P atoms 4 to 15 nm below a silicon surface, yield electrical and geometric properties in agreement with those obtained from electrical transport and secondary ion mass spectroscopy for unpatterned phosphorus δ layers containing ~1013 P atoms. The imaging resolution was 37 ± 1 nm in lateral and 4 ± 1 nm in vertical directions, both values depending on SMM tip size and depth of dopant layers. In addition, finite element modeling indicates that resolution can be substantially improved using further optimized tips and microwave gradient detection. Our results on three-dimensional dopant structures reveal reduced carrier mobility for shallow dopant layers and suggest that SMM could aid the development of fabrication processes for surface code quantum computers. PMID:28782006

SPM characterization of next generation solar cells under light irradiation: Optoelectronic study from nano to macroscopic scale.

PubMed

Ishida, Nobuyuki; Fujita, Daisuke

2014-11-01

Solar cells (SCs) that contain elaborate nanostructures, such as quantum dots and quantum wells, have been rigorously investigated as a way to harvest a wide range of the solar spectrum [1]. However, the energy conversion efficiency of those SCs still remains low. For the further improvement of the device performance, a much deeper understanding of the role of nanostructures in the photovoltaic conversion process is essential to gain the effective design criteria. To achieve this, local electronic properties including electrical potential, energy states, and charge distribution around the excitation centers have to be characterized under light irradiation since they govern the behavior of excited carriers. These properties have so far been indirectly deduced from macroscopic characterization such as current-voltage (I-V) measurement; however, it is not sufficient to clarify rather complicated roles of the nanostructures [2]. Thus, a direct measurement of those properties with high spatial resolution is required to understand the detailed mechanisms of the photovoltaic conversion process. To this end, we have been developing a platform for performing scanning tunneling microscopy/spectroscopy (STM/STS), atomic force microscopy (AFM), and Kelvin probe force microscopy (KPFM) working under light irradiation conditions.Here, we outline the characterization of a multiple quantum well (QW) SC based on III-V compounds that is expected to be a potential candidate of intermediate band type SC. First, we show the electrical potential measurements along the p-i-n junction of the SC using KPFM in air. Measurements were performed in open and short circuit configurations under light irradiation conditions [Fig.1]. We demonstrate that the dependence of the open circuit voltage on the intensity of light can be successfully measured by careful interpretation of the KPFM data. Second, we introduce some examples of the atomic scale characterization of the multiple QW using ultrahigh

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

Study of thermal and acoustic noise interferences in low stiffness atomic force microscope cantilevers and characterization of their dynamic properties.

PubMed

Boudaoud, Mokrane; Haddab, Yassine; Le Gorrec, Yann; Lutz, Philippe

2012-01-01

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.

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.

Atomic Scale Structure-Chemistry Relationships at Oxide Catalyst Surfaces and Interfaces

NASA Astrophysics Data System (ADS)

McBriarty, Martin E.

Oxide catalysts are integral to chemical production, fuel refining, and the removal of environmental pollutants. However, the atomic-scale phenomena which lead to the useful reactive properties of catalyst materials are not sufficiently understood. In this work, the tools of surface and interface science and electronic structure theory are applied to investigate the structure and chemical properties of catalytically active particles and ultrathin films supported on oxide single crystals. These studies focus on structure-property relationships in vanadium oxide, tungsten oxide, and mixed V-W oxides on the surfaces of alpha-Al2O3 and alpha-Fe2O 3 (0001)-oriented single crystal substrates, two materials with nearly identical crystal structures but drastically different chemical properties. In situ synchrotron X-ray standing wave (XSW) measurements are sensitive to changes in the atomic-scale geometry of single crystal model catalyst surfaces through chemical reaction cycles, while X-ray photoelectron spectroscopy (XPS) reveals corresponding chemical changes. Experimental results agree with theoretical calculations of surface structures, allowing for detailed electronic structure investigations and predictions of surface chemical phenomena. The surface configurations and oxidation states of V and W are found to depend on the coverage of each, and reversible structural shifts accompany chemical state changes through reduction-oxidation cycles. Substrate-dependent effects suggest how the choice of oxide support material may affect catalytic behavior. Additionally, the structure and chemistry of W deposited on alpha-Fe 2O3 nanopowders is studied using X-ray absorption fine structure (XAFS) measurements in an attempt to bridge single crystal surface studies with real catalysts. These investigations of catalytically active material surfaces can inform the rational design of new catalysts for more efficient and sustainable chemistry.

Characterization of the geometry and topology of DNA pictured as a discrete collection of atoms

PubMed Central

Olson, Wilma K.

2014-01-01

The structural and physical properties of DNA are closely related to its geometry and topology. The classical mathematical treatment of DNA geometry and topology in terms of ideal smooth space curves was not designed to characterize the spatial arrangements of atoms found in high-resolution and simulated double-helical structures. We present here new and rigorous numerical methods for the rapid and accurate assessment of the geometry and topology of double-helical DNA structures in terms of the constituent atoms. These methods are well designed for large DNA datasets obtained in detailed numerical simulations or determined experimentally at high-resolution. We illustrate the usefulness of our methodology by applying it to the analysis of three canonical double-helical DNA chains, a 65-bp minicircle obtained in recent molecular dynamics simulations, and a crystallographic array of protein-bound DNA duplexes. Although we focus on fully base-paired DNA structures, our methods can be extended to treat the geometry and topology of melted DNA structures as well as to characterize the folding of arbitrary molecules such as RNA and cyclic peptides. PMID:24791158

Direct comparison of Fe-Cr unmixing characterization by atom probe tomography and small angle scattering

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

Couturier, Laurent, E-mail: laurent.couturier55@ho

The fine microstructure obtained by unmixing of a solid solution either by classical precipitation or spinodal decomposition is often characterized either by small angle scattering or atom probe tomography. This article shows that a common data analysis framework can be used to analyze data obtained from these two techniques. An example of the application of this common analysis is given for characterization of the unmixing of the Fe-Cr matrix of a 15-5 PH stainless steel during long-term ageing at 350 °C and 400 °C. A direct comparison of the Cr composition fluctuations amplitudes and characteristic lengths obtained with both techniquesmore » is made showing a quantitative agreement for the fluctuation amplitudes. The origin of the discrepancy remaining for the characteristic lengths is discussed. - Highlights: •Common analysis framework for atom probe tomography and small angle scattering •Comparison of same microstructural characteristics obtained using both techniques •Good correlation of Cr composition fluctuations amplitudes from both techniques •Good correlation of Cr composition fluctuations amplitudes with classic V parameter.« less

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

PubMed

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

2016-08-31

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.

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

Two-dimensional nanowires on homoepitaxial interfaces: Atomic-scale mechanism of breakdown and disintegration

NASA Astrophysics Data System (ADS)

Michailov, Michail; Ranguelov, Bogdan

2018-03-01

We present a model for hole-mediated spontaneous breakdown of ahomoepitaxial two-dimensional (2D) flat nanowire based exclusively on random, thermally-activated motion of atoms. The model suggests a consecutive three-step mechanism driving the rupture and complete disintegration of the nanowire on a crystalline surface. The breakdown scenario includes: (i) local narrowing of a part of the stripe to a monatomic chain, (ii) formation of a recoverable single vacancy or a 2D vacancy cluster that causes temporary nanowire rupture, (iii) formation of a non-recoverable 2D hole leading to permanent nanowire breakdown. These successive events in the temporal evolution of the nanowire morphology bring the nanowire stripe into an irreversible unstable state, leading to a dramatic change in its peculiar physical properties and conductivity. The atomistic simulations also reveal a strong increase of the nanowire lifetime with an enlargement of its width and open up a way for a fine atomic-scale control of the nanowire lifetime and structural, morphological and thermodynamic stability.

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.

Stepwise self-assembly of C60 mediated by atomic scale moiré magnifiers

NASA Astrophysics Data System (ADS)

Gruznev, D. V.; Matetskiy, A. V.; Bondarenko, L. V.; Utas, O. A.; Zotov, A. V.; Saranin, A. A.; Chou, J. P.; Wei, C. M.; Lai, M. Y.; Wang, Y. L.

2013-04-01

Self-assembly of atoms or molecules on a crystal surface is considered one of the most promising methods to create molecular devices. Here we report a stepwise self-assembly of C60 molecules into islands with unusual shapes and preferred sizes on a gold-indium-covered Si(111) surface. Specifically, 19-mer islands prefer a non-compact boomerang shape, whereas hexagonal 37-mer islands exhibit extraordinarily enhanced stability and abundance. The stepwise self-assembly is mediated by the moiré interference between an island with its underlying lattice, which essentially maps out the adsorption-energy landscape of a C60 on different positions of the surface with a lateral magnification factor and dictates the probability for the subsequent attachment of C60 to an island’s periphery. Our discovery suggests a new method for exploiting the moiré interference to dynamically assist the self-assembly of particles and provides an unexplored tactic of engineering atomic scale moiré magnifiers to facilitate the growth of monodispersed mesoscopic structures.

Applications of finite-size scaling for atomic and non-equilibrium systems

NASA Astrophysics Data System (ADS)

Antillon, Edwin A.

We apply the theory of Finite-size scaling (FSS) to an atomic and a non-equilibrium system in order to extract critical parameters. In atomic systems, we look at the energy dependence on the binding charge near threshold between bound and free states, where we seek the critical nuclear charge for stability. We use different ab initio methods, such as Hartree-Fock, Density Functional Theory, and exact formulations implemented numerically with the finite-element method (FEM). Using Finite-size scaling formalism, where in this case the size of the system is related to the number of elements used in the basis expansion of the wavefunction, we predict critical parameters in the large basis limit. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that this combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems. In the second part we look at non-equilibrium one-dimensional model known as the raise and peel model describing a growing surface which grows locally and has non-local desorption. For a specific values of adsorption ( ua) and desorption (ud) the model shows interesting features. At ua = ud, the model is described by a conformal field theory (with conformal charge c = 0) and its stationary probability can be mapped to the ground state of a quantum chain and can also be related a two dimensional statistical model. For ua ≥ ud, the model shows a scale invariant phase in the avalanche distribution. In this work we study the surface dynamics by looking at avalanche distributions using FSS formalism and explore the effect of changing the boundary conditions of the model. The model shows the same universality for the cases with and with our the wall for an odd number of tiles removed, but we find a new exponent in the presence of a wall for an even number of avalanches released. We provide new conjecture for the probability distribution of

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

Atomic and molecular dynamics triggered by ultrashort light pulses on the atto- to picosecond time scale

NASA Astrophysics Data System (ADS)

Pabst, Stefan

2013-04-01

Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in recent years made it possible to generate ultrashort pulses, which can be used to trigger, to watch, and to control atomic and molecular motion. This tutorial focuses on experimental and theoretical advances which are used to study the dynamics of electrons and molecules in the presence of ultrashort pulses. In the first part, the rotational dynamics of molecules, which happens on picosecond and femtosecond time scales, is reviewed. Well-aligned molecules are particularly suitable for angle-dependent investigations like x-ray diffraction or strong-field ionization experiments. In the second part, the ionization dynamics of atoms is studied. The characteristic time scale lies, here, in the attosecond to few-femtosecond regime. Although a one-particle picture has been successfully applied to many processes, many-body effects do constantly occur. After a broad overview of the main mechanisms and the most common tools in attosecond physics, examples of many-body dynamics in the attosecond world (e.g., in high-harmonic generation and attosecond transient absorption spectroscopy) are discussed.

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

DOE PAGES

Lopez-Bezanilla, Alejandro

2016-01-20

By means of a multi-scale first-principles approach, a description of the local electronic structure of 2D and narrow phosphorene sheets with various types of modifications is presented. Firtly, a rational argument based on the geometry of the pristine and modified P network, and supported by the Wannier functions formalism is introduced to describe a hybridization model of the P atomic orbitals. Ab initio calculations show that non-isoelectronic foreign atoms form quasi-bound states at varying energy levels and create different polarization states depending on the number of valence electrons between P and the doping atom. The quantum transport properties of modifiedmore » phosphorene ribbons are further described with great accuracy. The distortions on the electronic bands induced by the external species lead to strong backscattering effects on the propagating charge carriers. Depending on the energy of the charge carrier and the type of doping, the conduction may range from the diffusive to the localized regime. Interstitial defects at vacant sites lead to homogeneous transport fingerprints across different types of doping atoms. We suggest that the relatively low values of charge mobility reported in experimental measurements may have its origin in the presence of defects.« less

Electrical characterization of HgTe nanowires using conductive atomic force microscopy

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

Gundersen, P.; Department of Physics, Norwegian University of Science and Technology, NO-7491 Trondheim; Kongshaug, K. O.

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 atmore » 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.« less

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

PubMed

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

2017-04-18

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

Temperature Sensitivity of an Atomic Vapor Cell-Based Dispersion-Enhanced Optical Cavity

NASA Technical Reports Server (NTRS)

Myneni, K.; Smith, D. D.; Chang, H.; Luckay, H. A.

2015-01-01

Enhancement of the response of an optical cavity to a change in optical path length, through the use of an intracavity fast-light medium, has previously been demonstrated experimentally and described theoretically for an atomic vapor cell as the intracavity resonant absorber. This phenomenon may be used to enhance both the scale factor and sensitivity of an optical cavity mode to the change in path length, e.g. in gyroscopic applications. We study the temperature sensitivity of the on-resonant scale factor enhancement, S(sub o), due to the thermal sensitivity of the lower-level atom density in an atomic vapor cell, specifically for the case of the Rb-87 D(sub 2) transition. A semi-empirical model of the temperature-dependence of the absorption profile, characterized by two parameters, a(sub o)(T) and gamma(sub a)(T) allows the temperature-dependence of the cavity response, S(sub o)(T) and dS(sub o)/dT to be predicted over a range of temperature. We compare the predictions to experiment. Our model will be useful in determining the useful range for S(sub o), given the practical constraints on temperature stability for an atomic vapor cell.

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

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

Sockalingam, K., E-mail: gd130106@siswa.uthm.edu.my; Abdullah, H. Z., E-mail: hasan@uthm.edu.my

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) andmore » 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.« less

Multi-scale Computational Electromagnetics for Phenomenology and Saliency Characterization in Remote Sensing

DTIC Science & Technology

2016-07-15

AFRL-AFOSR-JP-TR-2016-0068 Multi-scale Computational Electromagnetics for Phenomenology and Saliency Characterization in Remote Sensing Hean-Teik...SUBTITLE Multi-scale Computational Electromagnetics for Phenomenology and Saliency Characterization in Remote Sensing 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER... electromagnetics to the application in microwave remote sensing as well as extension of modelling capability with computational flexibility to study

Multi-scale Computational Electromagnetics for Phenomenology and Saliency Characterization in Remote Sensing

DTIC Science & Technology

2016-07-15

AFRL-AFOSR-JP-TR-2016-0068 Multi-scale Computational Electromagnetics for Phenomenology and Saliency Characterization in Remote Sensing Hean-Teik...SUBTITLE Multi-scale Computational Electromagnetics for Phenomenology and Saliency Characterization in Remote Sensing 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER...electromagnetics to the application in microwave remote sensing as well as extension of modelling capability with computational flexibility to study

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

NASA Astrophysics Data System (ADS)

Pasturel, Alain; Jakse, Noel

2017-08-01

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

Single atoms in a MOT

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

Meschede, Dieter; Ueberholz, Bernd; Gomer, Victor

1999-06-11

We are experimenting with individual neutral cesium atoms stored in a magneto-optical trap. The atoms are detected by their resonance fluorescence, and fluorescence fluctuations contain signatures of the atomic internal and external degrees of freedom. This noninvasive probe provides a rich source of information about atomic dynamics at all relevant time scales.

[Atomic force microscopy: a tool to analyze the viral cycle].

PubMed

Bernaud, Julien; Castelnovo, Martin; Muriaux, Delphine; Faivre-Moskalenko, Cendrine

2015-05-01

Each step of the HIV-1 life cycle frequently involves a change in the morphology and/or mechanical properties of the viral particle or core. The atomic force microscope (AFM) constitutes a powerful tool for characterizing these physical changes at the scale of a single virus. Indeed, AFM enables the visualization of viral capsids in a controlled physiological environment and to probe their mechanical properties by nano-indentation. Finally, AFM force spectroscopy allows to characterize the affinities between viral envelope proteins and cell receptors at the single molecule level. © 2015 médecine/sciences – Inserm.

Imaging atomic-scale effects of high-energy ion irradiation on superconductivity and vortex pinning in Fe(Se,Te)

PubMed Central

Massee, Freek; Sprau, Peter Oliver; Wang, Yong-Lei; Davis, J. C. Séamus; Ghigo, Gianluca; Gu, Genda D.; Kwok, Wai-Kwong

2015-01-01

Maximizing the sustainable supercurrent density, JC, is crucial to high-current applications of superconductivity. To achieve this, preventing dissipative motion of quantized vortices is key. Irradiation of superconductors with high-energy heavy ions can be used to create nanoscale defects that act as deep pinning potentials for vortices. This approach holds unique promise for high-current applications of iron-based superconductors because JC amplification persists to much higher radiation doses than in cuprate superconductors without significantly altering the superconducting critical temperature. However, for these compounds, virtually nothing is known about the atomic-scale interplay of the crystal damage from the high-energy ions, the superconducting order parameter, and the vortex pinning processes. We visualize the atomic-scale effects of irradiating FeSexTe1−x with 249-MeV Au ions and find two distinct effects: compact nanometer-sized regions of crystal disruption or “columnar defects,” plus a higher density of single atomic site “point” defects probably from secondary scattering. We directly show that the superconducting order is virtually annihilated within the former and suppressed by the latter. Simultaneous atomically resolved images of the columnar crystal defects, the superconductivity, and the vortex configurations then reveal how a mixed pinning landscape is created, with the strongest vortex pinning occurring at metallic core columnar defects and secondary pinning at clusters of point-like defects, followed by collective pinning at higher fields. PMID:26601180

Imaging atomic-scale effects of high-energy ion irradiation on superconductivity and vortex pinning in Fe(Se,Te).

PubMed

Massee, Freek; Sprau, Peter Oliver; Wang, Yong-Lei; Davis, J C Séamus; Ghigo, Gianluca; Gu, Genda D; Kwok, Wai-Kwong

2015-05-01

Maximizing the sustainable supercurrent density, J C, is crucial to high-current applications of superconductivity. To achieve this, preventing dissipative motion of quantized vortices is key. Irradiation of superconductors with high-energy heavy ions can be used to create nanoscale defects that act as deep pinning potentials for vortices. This approach holds unique promise for high-current applications of iron-based superconductors because J C amplification persists to much higher radiation doses than in cuprate superconductors without significantly altering the superconducting critical temperature. However, for these compounds, virtually nothing is known about the atomic-scale interplay of the crystal damage from the high-energy ions, the superconducting order parameter, and the vortex pinning processes. We visualize the atomic-scale effects of irradiating FeSe x Te1-x with 249-MeV Au ions and find two distinct effects: compact nanometer-sized regions of crystal disruption or "columnar defects," plus a higher density of single atomic site "point" defects probably from secondary scattering. We directly show that the superconducting order is virtually annihilated within the former and suppressed by the latter. Simultaneous atomically resolved images of the columnar crystal defects, the superconductivity, and the vortex configurations then reveal how a mixed pinning landscape is created, with the strongest vortex pinning occurring at metallic core columnar defects and secondary pinning at clusters of point-like defects, followed by collective pinning at higher fields.

Nanometer scale atomic structure of zirconium based bulk metallic glass

NASA Astrophysics Data System (ADS)

Hwang, Jinwoo

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

Nanoscale visualization and characterization of Myxococcus xanthus cells with atomic force microscopy

PubMed Central

Pelling, Andrew E.; Li, Yinuo; Shi, Wenyuan; Gimzewski, James K.

2005-01-01

Multicellular microbial communities are the predominant form of existence for microorganisms in nature. As one of the most primitive social organisms, Myxococcus xanthus has been an ideal model bacterium for studying intercellular interaction and multicellular organization. Through previous genetic and EM studies, various extracellular appendages and matrix components have been found to be involved in the social behavior of M. xanthus, but none of them was directly visualized and analyzed under native conditions. Here, we used atomic force microscopy (AFM) imaging and in vivo force spectroscopy to characterize these cellular structures under native conditions. AFM imaging revealed morphological details on the extracellular ultrastructures at an unprecedented resolution, and in vivo force spectroscopy of live cells in fluid allowed us to nanomechanically characterize extracellular polymeric substances. The findings provide the basis for AFM as a useful tool for investigating microbial-surface ultrastructures and nanomechanical properties under native conditions. PMID:15840722

Atomic-scale investigation and magnetic properties of Cu80Co20 nanowires

NASA Astrophysics Data System (ADS)

Hannour, A.; Lardé, R.; Jean, M.; Bran, J.; Pareige, P.; Le Breton, J. M.

2011-09-01

Cu80Co20 granular alloy nanowires were synthesized by electrodeposition method and investigated by x-ray diffraction (XRD), Laser Assisted Wide Angle Tomographic Atom Probe (LAWATAP), and SQUID magnetometry. XRD results reveal the existence of a fcc Cu matrix and fcc Co-rich nanograins, with a preferred orientation along the [200] direction (perpendicular to the substrate surface). The Co-rich nanograins could be coherent with the Cu matrix. 3D reconstructions of a nano-sized volume, obtained by LAWATAP, reveal the heterogeneous aspect of the Cu80Co20 nanowires: Co-rich nanoclusters with size between 2 and 10 nm are detected, and the presence of Cu and Co oxides is evidenced. Magnetization measurements indicate that the Co-rich nanoclusters are superparamagnetic, with a blocking temperature that extends up to, at least, room temperature. The presence of ferromagnetic domains at room temperature indicates that some Co-rich nanoclusters are correlated within a volume that corresponds to a so-called interacting superparamagnetic phase. As a matter of fact, by LAWATAP atomic-scale analysis, a very good correlation is obtained between microstructure and magnetic properties.

Direct Observation of Inherent Atomic-Scale Defect Disorders responsible for High-Performance Ti1-x Hfx NiSn1-y Sby Half-Heusler Thermoelectric Alloys.

PubMed

Kim, Ki Sung; Kim, Young-Min; Mun, Hyeona; Kim, Jisoo; Park, Jucheol; Borisevich, Albina Y; Lee, Kyu Hyoung; Kim, Sung Wng

2017-09-01

Structural defects often dominate the electronic- and thermal-transport properties of thermoelectric (TE) materials and are thus a central ingredient for improving their performance. However, understanding the relationship between TE performance and the disordered atomic defects that are generally inherent in nanostructured alloys remains a challenge. Herein, the use of scanning transmission electron microscopy to visualize atomic defects directly is described and disordered atomic-scale defects are demonstrated to be responsible for the enhancement of TE performance in nanostructured Ti 1- x Hf x NiSn 1- y Sb y half-Heusler alloys. The disordered defects at all atomic sites induce a local composition fluctuation, effectively scattering phonons and improving the power factor. It is observed that the Ni interstitial and Ti,Hf/Sn antisite defects are collectively formed, leading to significant atomic disorder that causes the additional reduction of lattice thermal conductivity. The Ti 1- x Hf x NiSn 1- y Sb y alloys containing inherent atomic-scale defect disorders are produced in one hour by a newly developed process of temperature-regulated rapid solidification followed by sintering. The collective atomic-scale defect disorder improves the zT to 1.09 ± 0.12 at 800 K for the Ti 0.5 Hf 0.5 NiSn 0.98 Sb 0.02 alloy. These results provide a promising avenue for improving the TE performance of state-of-the-art materials. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultrafast non-radiative dynamics of atomically thin MoSe 2

DOE PAGES

Lin, Ming -Fu; Kochat, Vidya; Krishnamoorthy, Aravind; ...

2017-10-17

Non-radiative energy dissipation in photoexcited materials and resulting atomic dynamics provide a promising pathway to induce structural phase transitions in two-dimensional materials. However, these dynamics have not been explored in detail thus far because of incomplete understanding of interaction between the electronic and atomic degrees of freedom, and a lack of direct experimental methods to quantify real-time atomic motion and lattice temperature. Here, we explore the ultrafast conversion of photoenergy to lattice vibrations in a model bi-layered semiconductor, molybdenum diselenide, MoSe 2. Specifically, we characterize sub-picosecond lattice dynamics initiated by the optical excitation of electronic charge carriers in the highmore » electron-hole plasma density regime. Our results focuses on the first ten picosecond dynamics subsequent to photoexcitation before the onset of heat transfer to the substrate, which occurs on a ~100 picosecond time scale. Photoinduced atomic motion is probed by measuring the time dependent Bragg diffraction of a delayed mega-electronvolt femtosecond electron beam. Transient lattice temperatures are characterized through measurement of Bragg peak intensities and calculation of the Debye-Waller factor (DWF). These measurements show a sub-picosecond decay of Bragg diffraction and a correspondingly rapid rise in lattice temperatures. We estimate a high quantum yield for the conversion of excited charge carrier energy to lattice motion under our experimental conditions, indicative of a strong electron-phonon interaction. First principles nonadiabatic quantum molecular dynamics simulations (NAQMD) on electronically excited MoSe 2 bilayers reproduce the observed picosecond-scale increase in lattice temperature and ultrafast conversion of photoenergy to lattice vibrations. Calculation of excited-state phonon dispersion curves suggests that softened vibrational modes in the excited state are involved in efficient and rapid energy

Ultrafast non-radiative dynamics of atomically thin MoSe 2

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

Lin, Ming -Fu; Kochat, Vidya; Krishnamoorthy, Aravind

Non-radiative energy dissipation in photoexcited materials and resulting atomic dynamics provide a promising pathway to induce structural phase transitions in two-dimensional materials. However, these dynamics have not been explored in detail thus far because of incomplete understanding of interaction between the electronic and atomic degrees of freedom, and a lack of direct experimental methods to quantify real-time atomic motion and lattice temperature. Here, we explore the ultrafast conversion of photoenergy to lattice vibrations in a model bi-layered semiconductor, molybdenum diselenide, MoSe 2. Specifically, we characterize sub-picosecond lattice dynamics initiated by the optical excitation of electronic charge carriers in the highmore » electron-hole plasma density regime. Our results focuses on the first ten picosecond dynamics subsequent to photoexcitation before the onset of heat transfer to the substrate, which occurs on a ~100 picosecond time scale. Photoinduced atomic motion is probed by measuring the time dependent Bragg diffraction of a delayed mega-electronvolt femtosecond electron beam. Transient lattice temperatures are characterized through measurement of Bragg peak intensities and calculation of the Debye-Waller factor (DWF). These measurements show a sub-picosecond decay of Bragg diffraction and a correspondingly rapid rise in lattice temperatures. We estimate a high quantum yield for the conversion of excited charge carrier energy to lattice motion under our experimental conditions, indicative of a strong electron-phonon interaction. First principles nonadiabatic quantum molecular dynamics simulations (NAQMD) on electronically excited MoSe 2 bilayers reproduce the observed picosecond-scale increase in lattice temperature and ultrafast conversion of photoenergy to lattice vibrations. Calculation of excited-state phonon dispersion curves suggests that softened vibrational modes in the excited state are involved in efficient and rapid energy

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

Characterization of material surfaces exposed to atomic oxygen on space shuttle missions

NASA Technical Reports Server (NTRS)

Fromhold, A. T.

1985-01-01

Material samples prepared for exposure to ambient atomic oxygen encountered during space shuttle flights in low Earth orbit were characterized by the experimental techniques of ELLIPSOMETRY, ESCA, PIXE, and RBS. The first group of samples, which were exposed during the STS-8 mission, exhibited some very interesting results. The second group of samples, which are to be exposed during the upcoming STS-17 mission, have been especially prepared to yield quantitative information on the optical changes, oxygen solution, and surface layer formation on metal films of silver, gold, nickel, chromium, aluminum, platinum, and palladium evaporated onto optically polished silicon wafers.

STEM and APT characterization of scale formation on a La,Hf,Ti-doped NiCrAl model alloy.

PubMed

Unocic, Kinga A; Chen, Yimeng; Shin, Dongwon; Pint, Bruce A; Marquis, Emmanuelle A

2018-06-01

A thermally grown scale formed on a cast NiCrAl model alloy doped with lanthanum, hafnium, and titanium was examined after isothermal exposure at 1100 °C for 100 h in dry flowing O 2 to understand the dopant segregation along scale grain boundaries. The complex scale formed on the alloy surface was composed of two types of substrates: phase-dependent, thin (<250 nm) outer layers and a columnar-grained ∼3.5 μm inner alumina layer. Two types of oxides formed between the inner and outer scale layers: small (3-15 nm) La 2 O 3 and larger (≤50 nm) HfO 2 oxide precipitates. Nonuniform distributions of the hafnium, lanthanum, and titanium dopants were observed along the inner scale grain boundaries, with hafnium dominating in most of the grain boundaries of α-Al 2 O 3. The concentration of reactive elements (RE) seemed to strongly depend on the grain boundary structure. The level of titanium grain boundary segregation in the inner scale decreased toward the model alloy (substrate), confirming the fast outward diffusion of titanium. Hafnium was also observed at the metal-scale interface and in the γ' (Ni 3 Al) phase of the alloy. High-resolution scanning transmission electron microscopy (STEM) confirmed the substitution of REs for aluminum atoms at the scale grain boundaries, consistent with both the semiconducting band structure and the site-blocking models. Both STEM and atom probe tomography allowed quantification of REs along the scale grain boundaries across the scale thickness. Analysis of the scale morphology after isothermal exposure in flowing oxygen revealed a myriad of new precipitate phases, RE segregation dependence on grain boundary type, and atomic arrangement along scale grain boundaries, which is expected to influence the scale growth rate, stability, and mechanical properties. Copyright © 2018 Elsevier Ltd. All rights reserved.

New Inroads in an Old Subject: Plasticity, from Around the Atomic to the Macroscopic Scale

DTIC Science & Technology

2009-01-01

subatomic vibrations below this length scale, and time averaged over periods of microseconds, is characterized as dissipation within such a framework...kinematics, conservation statements, and the possibility of fitting necessary physics from subatomic scales, since such a framework has the potential of

3D-atom probe characterization of nano-precipitates in a PM processed tool steels

NASA Astrophysics Data System (ADS)

Niederkofler, M.; Leisch, M.

2004-07-01

The microstructure of a powder metallurgical processed high speed steel (nom. composition (wt.%): 1.6 C, 4.8 Cr, 2.0 Mo, 5.0 V, 105 W, 8.0 Co and balance Fe) has been examined using 3D-atom probe technique. By the depth profiling of the time to flight mass spectrometer and position sensitive recording, cylindrical volumes of 10-15 nm in diameter and up to 40 nm in depth have been probed and characterized. The depth profiling measurements of the samples show generally a very homogeneous structure which was expected by the powder metallurgical processing of the material. Different morphologies of the precipitates were recorded. Besides the needle shaped precipitates with an extend up to 20 nm and thickness of few atomic layers, platelets and spherical particles are observed as well. The species which can be assigned to the precipitates appear to some extend as MC molecules in the mass histogram, while the leading constituents in this MC are Mo, V and Cr. Beside distinct particles agglomerations like one-dimensional atomic chains of the alloy components are also observed in the 3D reconstructions of the tool steel matrix.

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

DOE PAGES

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

2016-08-31

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), A n+1 B n O 3n+1 , thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Sr n+1 Ti n O 3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases.more » We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.« less

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

Sensing Atomic Motion from the Zero Point to Room Temperature with Ultrafast Atom Interferometry.

PubMed

Johnson, K G; Neyenhuis, B; Mizrahi, J; Wong-Campos, J D; Monroe, C

2015-11-20

We sense the motion of a trapped atomic ion using a sequence of state-dependent ultrafast momentum kicks. We use this atom interferometer to characterize a nearly pure quantum state with n=1 phonon and accurately measure thermal states ranging from near the zero-point energy to n[over ¯]~10^{4}, with the possibility of extending at least 100 times higher in energy. The complete energy range of this method spans from the ground state to far outside of the Lamb-Dicke regime, where atomic motion is greater than the optical wavelength. Apart from thermometry, these interferometric techniques are useful for characterizing ultrafast entangling gates between multiple trapped ions.

METHODS FOR MULTI-SPATIAL SCALE CHARACTERIZATION OF RIPARIAN CORRIDORS

EPA Science Inventory

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

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.

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

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.

Clarifying atomic weights: A 2016 four-figure table of standard and conventional atomic weights

USGS Publications Warehouse

Coplen, Tyler B.; Meyers, Fabienne; Holden, Norman E.

2017-01-01

To indicate that atomic weights of many elements are not constants of nature, in 2009 and 2011 the Commission on Isotopic Abundances and Atomic Weights (CIAAW) of the International Union of Pure and Applied Chemistry (IUPAC) replaced single-value standard atomic weight values with atomic weight intervals for 12 elements (hydrogen, lithium, boron, carbon, nitrogen, oxygen, magnesium, silicon, sulfur, chlorine, bromine, and thallium); for example, the standard atomic weight of nitrogen became the interval [14.00643, 14.00728]. CIAAW recognized that some users of atomic weight data only need representative values for these 12 elements, such as for trade and commerce. For this purpose, CIAAW provided conventional atomic weight values, such as 14.007 for nitrogen, and these values can serve in education when a single representative value is needed, such as for molecular weight calculations. Because atomic weight values abridged to four figures are preferred by many educational users and are no longer provided by CIAAW as of 2015, we provide a table containing both standard atomic weight values and conventional atomic weight values abridged to four figures for the chemical elements. A retrospective review of changes in four-digit atomic weights since 1961 indicates that changes in these values are due to more accurate measurements over time or to the recognition of the impact of natural isotopic fractionation in normal terrestrial materials upon atomic weight values of many elements. Use of the unit “u” (unified atomic mass unit on the carbon mass scale) with atomic weight is incorrect because the quantity atomic weight is dimensionless, and the unit “amu” (atomic mass unit on the oxygen scale) is an obsolete term: Both should be avoided.

Atomic Force Microscopy in Characterizing Cell Mechanics for Biomedical Applications: A Review.

PubMed

Li, Mi; Dang, Dan; Liu, Lianqing; Xi, Ning; Wang, Yuechao

2017-09-01

Cell mechanics is a novel label-free biomarker for indicating cell states and pathological changes. The advent of atomic force microscopy (AFM) provides a powerful tool for quantifying the mechanical properties of single living cells in aqueous conditions. The wide use of AFM in characterizing cell mechanics in the past two decades has yielded remarkable novel insights in understanding the development and progression of certain diseases, such as cancer, showing the huge potential of cell mechanics for practical applications in the field of biomedicine. In this paper, we reviewed the utilization of AFM to characterize cell mechanics. First, the principle and method of AFM single-cell mechanical analysis was presented, along with the mechanical responses of cells to representative external stimuli measured by AFM. Next, the unique changes of cell mechanics in two types of physiological processes (stem cell differentiation, cancer metastasis) revealed by AFM were summarized. After that, the molecular mechanisms guiding cell mechanics were analyzed. Finally the challenges and future directions were discussed.

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.

Fabrication and characterization of shape memory polymers at small-scales

NASA Astrophysics Data System (ADS)

Wornyo, Edem

The objective of this research is to thoroughly investigate the shape memory effect in polymers, characterize, and optimize these polymers for applications in information storage systems. Previous research effort in this field concentrated on shape memory metals for biomedical applications such as stents. Minimal work has been done on shape memory polymers; and the available work on shape memory polymers has not characterized the behaviors of this category of polymers fully. Copolymer shape memory materials based on diethylene glycol dimethacrylate (DEGDMA) crosslinker, and tert butyl acrylate (tBA) monomer are designed. The design encompasses a careful control of the backbone chemistry of the materials. Characterization methods such as dynamic mechanical analysis (DMA), differential scanning calorimetry (DSC); and novel nanoscale techniques such as atomic force microscopy (AFM), and nanoindentation are applied to this system of materials. Designed experiments are conducted on the materials to optimize spin coating conditions for thin films. Furthermore, the recovery, a key for the use of these polymeric materials for information storage, is examined in detail with respect to temperature. In sum, the overarching objectives of the proposed research are to: (i) Design shape memory polymers based on polyethylene glycol dimethacrylate (PEGDMA) and diethylene glycol dimethacrylate (DEGDMA) crosslinkers, 2-hydroxyethyl methacrylate (HEMA) and tert-butyl acrylate monomer (tBA). (ii) Utilize dynamic mechanical analysis (DMA) to comprehend the thermomechanical properties of shape memory polymers based on DEGDMA and tBA. (iii) Utilize nanoindentation and atomic force microscopy (AFM) to understand the nanoscale behavior of these SMPs, and explore the strain storage and recovery of the polymers from a deformed state. (iv) Study spin coating conditions on thin film quality with designed experiments. (iv) Apply neural networks and genetic algorithms to optimize these systems.

Atomic-scale analysis of deposition and characterization of a-Si:H thin films grown from SiH radical precursor

NASA Astrophysics Data System (ADS)

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

2002-07-01

Growth of hydrogenated amorphous silicon films (a-Si:H) on an initial H-terminated Si(001)(2 x1) substrate at T=500 K was studied through molecular-dynamics (MD) simulations of repeated impingement of SiH radicals to elucidate the effects of reactive minority species on the structural quality of the deposited films. The important reactions contributing to film growth were identified through detailed visualization of radical-surface interaction trajectories. These reactions include (i) insertion of SiH into Si-Si bonds, (ii) adsorption onto surface dangling bonds, (iii) surface H abstraction by impinging SiH radicals through an Eley-Rideal mechanism, (iv) surface adsorption by penetration into subsurface layers or dissociation leading to interstitial atomic hydrogen, (v) desorption of interstitial hydrogen into the gas phase, (vi) formation of higher surface hydrides through the exchange of hydrogen, and (vii) dangling-bond-mediated dissociation of surface hydrides into monohydrides. The MD simulations of a-Si:H film growth predict an overall surface reaction probability of 95% for the SiH radical that is in good agreement with experimental measurements. Structural and chemical characterization of the deposited films was based on the detailed analysis of evolution of the films' structure, surface morphology and roughness, surface reactivity, and surface composition. The analysis revealed that the deposited films exhibit high dangling bond densities and rough surface morphologies. In addition, the films are abundant in voids and columnar structures that are detrimental to producing device-quality a-Si:H thin films.

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

PubMed

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

2016-02-23

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

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

NASA Astrophysics Data System (ADS)

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

2013-08-01

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

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.

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

PubMed Central

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

2015-01-01

Atomic-scale, tribo-ceramic films associated with dissipative structures formation are discovered under extreme frictional conditions which trigger self-organization. For the first time, we present an actual image of meta-stable protective tribo-ceramics within thicknesses of a few atomic layers. A mullite and sapphire structure predominates in these phases. They act as thermal barriers with an amazing energy soaking/dissipating capacity. Less protective tribo-films cannot sustain in these severe conditions and rapidly wear out. Therefore, a functional hierarchy is established. The created tribo-films act in synergy, striving to better adapt themselves to external stimuli. Under a highly complex structure and non-equilibrium state, the upcoming generation of adaptive surface engineered nano-multilayer materials behaves like intelligent systems - capable of generating, with unprecedented efficiency, the necessary tribo-films to endure an increasingly severe environment. PMID:25740153

Nano-Scale Characterization of Al-Mg Nanocrystalline Alloys

NASA Astrophysics Data System (ADS)

Harvey, Evan; Ladani, Leila

Materials with nano-scale microstructure have become increasingly popular due to their benefit of substantially increased strengths. The increase in strength as a result of decreasing grain size is defined by the Hall-Petch equation. With increased interest in miniaturization of components, methods of mechanical characterization of small volumes of material are necessary because traditional means such as tensile testing becomes increasingly difficult with such small test specimens. This study seeks to characterize elastic-plastic properties of nanocrystalline Al-5083 through nanoindentation and related data analysis techniques. By using nanoindentation, accurate predictions of the elastic modulus and hardness of the alloy were attained. Also, the employed data analysis model provided reasonable estimates of the plastic properties (strain-hardening exponent and yield stress) lending credibility to this procedure as an accurate, full mechanical characterization method.

In Situ Atom Probe Deintercalation of Lithium-Manganese-Oxide.

PubMed

Pfeiffer, Björn; Maier, Johannes; Arlt, Jonas; Nowak, Carsten

2017-04-01

Atom probe tomography is routinely used for the characterization of materials microstructures, usually assuming that the microstructure is unaltered by the analysis. When analyzing ionic conductors, however, gradients in the chemical potential and the electric field penetrating dielectric atom probe specimens can cause significant ionic mobility. Although ionic mobility is undesirable when aiming for materials characterization, it offers a strategy to manipulate materials directly in situ in the atom probe. Here, we present experimental results on the analysis of the ionic conductor lithium-manganese-oxide with different atom probe techniques. We demonstrate that, at a temperature of 30 K, characterization of the materials microstructure is possible without measurable Li mobility. Also, we show that at 298 K the material can be deintercalated, in situ in the atom probe, without changing the manganese-oxide host structure. Combining in situ atom probe deintercalation and subsequent conventional characterization, we demonstrate a new methodological approach to study ionic conductors even in early stages of deintercalation.

RF Shot Noise Measurements in Au Atomic-scale Junctions

NASA Astrophysics Data System (ADS)

Chen, Ruoyu

Conduction electrons are responsible for many physical or chemical phenomena in condensed matter systems, and their behavior can be directly studied by electronic transport measurements. In conventional transport measurements, conductance or resistance is usually the focus. Such a measurement can be as simple as a quick two terminal DC check by a multi-meter, or a more sophisticated lock-in measurement of multiple higher harmonic signals synchronized to different frequencies. Conductance carries direct information about the quasi-particle density of states and the local electronic distributions, which are usually Fermi-Dirac distribution. Conductance is modified or dominated by scattering from defacts or interfaces, and could also reflect the spin-spin exchange interactions or inelastic couplings with phonons and photons. Naturally one can ask the question: is there anything else we can measure electronically, which carries extra information that a conductance measurement does not provide? One answer to this question is the electronic noise. While the conductance reflects the average charge conduction ability of a system, noise describes how the physical quantities fluctuate around their average values. Some of the fluctuations carry information about their physical origins. This thesis will focus on one particular type of the electronic noise shot noise, but other types of noise will also be introduced and discussed. We choose to measure the radio frequency component of shot noise, combining with a modulated lock-in detection technique, which provides a method to largely get rid of other unwanted low-frequency noise signals. Au atomic-scale junctions are the systems we studied here. Au is relatively well understood and will not generate too many complications, so it's ideal as the first platform for us to understand both shot noise itself and our RF technique. On the other hand, the atomic scale raises fundamental questions about electronic transport and local

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.

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.

Non-Invasive Methods to Characterize Soil-Plant Interactions at Different Scales

NASA Astrophysics Data System (ADS)

Javaux, M.; Kemna, A.; Muench, M.; Oberdoerster, C.; Pohlmeier, A.; Vanderborght, J.; Vereecken, H.

2006-05-01

Root water uptake is a dynamic and non-linear process, which interacts with the soil natural variability and boundary conditions to generate heterogeneous spatial distributions of soil water. Soil-root fluxes are spatially variable due to heterogeneous gradients and hydraulic connections between soil and roots. While 1-D effective representation of the root water uptake has been successfully applied to predict transpiration and average water content profiles, finer spatial characterization of the water distribution may be needed when dealing with solute transport. Indeed, root water uptake affects the water velocity field, which has an effect on solute velocity and dispersion. Although this variability originates from small-scale processes, these may still play an important role at larger scales. Therefore, in addition to investigate the variability of the soil hydraulic properties, experimental and numerical tools for characterizing root water uptake (and its effects on soil water distribution) from the pore to the field scales are needed to predict in a proper way the solute transport. Obviously, non-invasive and modeling techniques which are helpful to achieve this objective will evolve with the scale of interest. At the pore scale, soil structure and root-soil interface phenomena have to be investigated to understand the interactions between soil and roots. Magnetic resonance imaging may help to monitor water gradients and water content changes around roots while spectral induced polarization techniques may be used to characterize the structure of the pore space. At the column scale, complete root architecture of small plants and water content depletion around roots can be imaged by magnetic resonance. At that scale, models should explicitly take into account the three-dimensional gradient dependency of the root water uptake, to be able to predict solute transport. At larger scales however, simplified models, which implicitly take into account the heterogeneous

Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

PubMed Central

Sadan, Maya Bar; Houben, Lothar; Enyashin, Andrey N.; Seifert, Gotthard; Tenne, Reshef

2008-01-01

The characterization of nanostructures down to the atomic scale is essential to understand some physical properties. Such a characterization is possible today using direct imaging methods such as aberration-corrected high-resolution transmission electron microscopy (HRTEM), when iteratively backed by advanced modeling produced by theoretical structure calculations and image calculations. Aberration-corrected HRTEM is therefore extremely useful for investigating low-dimensional structures, such as inorganic fullerene-like particles and inorganic nanotubes. The atomic arrangement in these nanostructures can lead to new insights into the growth mechanism or physical properties, where imminent commercial applications are unfolding. This article will focus on two structures that are symmetric and reproducible. The first structure that will be dealt with is the smallest stable symmetric closed-cage structure in the inorganic system, a MoS2 nanooctahedron. It is investigated by means of aberration-corrected microscopy which allowed validating the suggested DFTB-MD model. It will be shown that structures diverging from the energetically most stable structures are present in the laser ablated soot and that the alignment of the different shells is parallel, unlike the bulk material where the alignment is antiparallel. These findings correspond well with the high-energy synthetic route and they provide more insight into the growth mechanism. The second structure studied is WS2 nanotubes, which have already been shown to have a unique structure with very desirable mechanical properties. The joint HRTEM study combined with modeling reveals new information regarding the chirality of the different shells and provides a better understanding of their growth mechanism. PMID:18838681

Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures.

PubMed

Bar Sadan, Maya; Houben, Lothar; Enyashin, Andrey N; Seifert, Gotthard; Tenne, Reshef

2008-10-14

The characterization of nanostructures down to the atomic scale is essential to understand some physical properties. Such a characterization is possible today using direct imaging methods such as aberration-corrected high-resolution transmission electron microscopy (HRTEM), when iteratively backed by advanced modeling produced by theoretical structure calculations and image calculations. Aberration-corrected HRTEM is therefore extremely useful for investigating low-dimensional structures, such as inorganic fullerene-like particles and inorganic nanotubes. The atomic arrangement in these nanostructures can lead to new insights into the growth mechanism or physical properties, where imminent commercial applications are unfolding. This article will focus on two structures that are symmetric and reproducible. The first structure that will be dealt with is the smallest stable symmetric closed-cage structure in the inorganic system, a MoS(2) nanooctahedron. It is investigated by means of aberration-corrected microscopy which allowed validating the suggested DFTB-MD model. It will be shown that structures diverging from the energetically most stable structures are present in the laser ablated soot and that the alignment of the different shells is parallel, unlike the bulk material where the alignment is antiparallel. These findings correspond well with the high-energy synthetic route and they provide more insight into the growth mechanism. The second structure studied is WS(2) nanotubes, which have already been shown to have a unique structure with very desirable mechanical properties. The joint HRTEM study combined with modeling reveals new information regarding the chirality of the different shells and provides a better understanding of their growth mechanism.

Atomic-Scale Mechanisms of Defect-Induced Retention Failure in Ferroelectrics.

PubMed

Li, Linze; Zhang, Yi; Xie, Lin; Jokisaari, Jacob R; Beekman, Christianne; Yang, Jan-Chi; Chu, Ying-Hao; Christen, Hans M; Pan, Xiaoqing

2017-06-14

The ability to switch the ferroelectric polarization using an electric field makes ferroelectrics attractive for application in nanodevices such as high-density memories. One of the major challenges impeding this application, however, has been known as "retention failure", which is a spontaneous process of polarization back-switching that can lead to data loss. This process is generally thought to be caused by the domain instability arising from interface boundary conditions and countered by defects, which can pin the domain wall and impede the back-switching. Here, using in situ transmission electron microscopy and atomic-scale scanning transmission electron microscopy, we show that the polarization retention failure can be induced by commonly observed nanoscale impurity defects in BiFeO 3 thin films. The interaction between polarization and the defects can also lead to the stabilization of novel functional nanodomains with mixed-phase structures and head-to-head polarization configurations. Thus, defect engineering provides a new route for tuning properties of ferroelectric nanosystems.

Phase-field-crystal investigation of the morphology of a steady-state dendrite tip on the atomic scale

NASA Astrophysics Data System (ADS)

Tang, Sai; Wang, Jincheng; Li, Junjie; Wang, Zhijun; Guo, Yaolin; Guo, Can; Zhou, Yaohe

2017-06-01

Through phase-field-crystal (PFC) simulations, we investigated, on the atomic scale, the crucial role played by interface energy anisotropy and growth driving force during the morphological evolution of a dendrite tip at low growth driving force. In the layer-by-layer growth manner, the interface energy anisotropy drives the forefront of the dendrite tip to evolve to be highly similar to the corner of the corresponding equilibrium crystal from the aspects of atom configuration and morphology, and thus affects greatly the formation and growth of a steady-state dendrite tip. Meanwhile, the driving force substantially influences the part behind the forefront of the dendrite tip, rather than the forefront itself. However, as the driving force increases enough to change the layer-by-layer growth to the multilayer growth, the morphology of the dendrite tip's forefront is completely altered. Parabolic fitting of the dendrite tip reveals that an increase in the influence of interface energy anisotropy makes dendrite tips deviate increasingly from a parabolic shape. By quantifying the deviations under various interface energy anisotropies and growth driving forces, it is suggested that a perfect parabola is an asymptotic limit for the shape of the dendrite tips. Furthermore, the atomic scale description of the dendrite tip obtained in the PFC simulation is compatible with the mesoscopic results obtained in the phase-field simulation in terms of the dendrite tip's morphology and the stability criterion constant.

Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective

NASA Astrophysics Data System (ADS)

Mantisi, Boris; Sator, Nicolas; Guillot, Bertrand

2017-12-01

Structure and transport properties at grain boundaries in polycrystalline olivine have been investigated at the atomic scale by molecular dynamics simulation (MD) using an empirical ionocovalent interaction potential. On the time scale of the simulation (a few tens of nanoseconds for a system size of ∼650,000 atoms) grain boundaries and grain interior were identified by mapping the atomic displacements along the simulation run. In the investigated temperature range (1300-1700 K) the mean thickness of the grain boundary phase is evaluated between 0.5 and 2 nm, a value which depends on temperature and grain size. The structure of the grain boundary phase is found to be disordered (amorphous-like) and is different from the one exhibited by the supercooled liquid. The self-diffusion coefficients of major elements in the intergranular region range from ∼10-13 to 10-10 m2/s between 1300 and 1700 K (with DSigb < DOgb < DFegb < DMggb) and are only one order of magnitude smaller than those evaluated in the supercooled melt. In using a newly derived expression for the bulk self-diffusion coefficient it is concluded that the latter one is driven by the grain boundary contribution as long as the grain size is smaller than a centimeter. In assuming that the electrical conduction at grain boundaries is purely ionic, the macroscopic grain boundary conductivity is found to be two orders of magnitude lower than in molten olivine, and one order of magnitude higher than the lattice conductivity. A consequence is that the conductivity of the olivine polycrystal is dominated by the grain interior contribution as soon as the grain size is larger than a micrometer or so. The grain boundary viscosity has been evaluated from the Green-Kubo relation expressing the viscosity as function of the stress tensor time correlation function. In spite of a slow convergence of the calculation by MD, the grain boundary viscosity was estimated about ∼105 Pa s at 1500 K, a value in agreement with

Atomic imaging using secondary electrons in a scanning transmission electron microscope: experimental observations and possible mechanisms.

PubMed

Inada, H; Su, D; Egerton, R F; Konno, M; Wu, L; Ciston, J; Wall, J; Zhu, Y

2011-06-01

We report detailed investigation of high-resolution imaging using secondary electrons (SE) with a sub-nanometer probe in an aberration-corrected transmission electron microscope, Hitachi HD2700C. This instrument also allows us to acquire the corresponding annular dark-field (ADF) images both simultaneously and separately. We demonstrate that atomic SE imaging is achievable for a wide range of elements, from uranium to carbon. Using the ADF images as a reference, we studied the SE image intensity and contrast as functions of applied bias, atomic number, crystal tilt, and thickness to shed light on the origin of the unexpected ultrahigh resolution in SE imaging. We have also demonstrated that the SE signal is sensitive to the terminating species at a crystal surface. A possible mechanism for atomic-scale SE imaging is proposed. The ability to image both the surface and bulk of a sample at atomic-scale is unprecedented, and can have important applications in the field of electron microscopy and materials characterization. Copyright © 2010 Elsevier B.V. All rights reserved.

Quantum interference between two phonon paths and reduced heat transport in diamond lattice with atomic-scale planar defects

NASA Astrophysics Data System (ADS)

Kosevich, Yu. A.; Strelnikov, I. A.

2018-02-01

Destructive quantum interference between the waves propagating through laterally inhomogeneous layer can result in their total reflection, which in turn reduces energy flux carried by these waves. We consider the systems of Ge atoms, which fully or partly, in the chequer-wise order, fill a crystal plane in diamond-like Si lattice. We have revealed that a single type of the atomic defects, which are placed in identical positions in different unit cells in the defect crystal plane, can result in double transmission antiresonances of phonon wave packets. This new effect we relate with the complex structure of the diamond-like unit cell, which comprises two atoms in different positions and results in two distinct vibration resonances in two interfering phonon paths. We also consider the propagation of phonon wave packets in the superlatticies made of the defect planes, half-filled in the chequer-wise order with Ge atoms. We have revealed relatively broad phonon stop bands with center frequencies at the transmission antiresonances. We elaborate the equivalent analytical quasi-1D lattice model of the two phonon paths through the complex planar defect in the diamond-like lattice and describe the reduction of phonon heat transfer through the atomic-scale planar defects.

Analysis of the Atomic-Scale Defect Chemistry at Interfaces in Fluorite Structured Oxides by Electron Energy Loss Spectroscopy

DTIC Science & Technology

2001-11-01

electronic properties, i.e. oxygen coordination and cation valence at grain boundaries of the fluorite structured Gdo]2Ceo.gO 2_x ceramic membrane material...required to obtain a detailed understanding of the atomic scale phenomena in ceramics, as the polycrystalline nature of Gdo.2Ceo.802- ceramic membrane material

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.

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...Assemblies 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-12-1-0221 5c.  PROGRAM ELEMENT NUMBER 6.  AUTHOR(S) ASHLIE MARTINI 5d.  PROJECT NUMBER 5e...ABSTRACT UU 18.  NUMBER        OF        PAGES 19a.  NAME OF RESPONSIBLE PERSON ASHLIE MARTINI Standard Form 298 (Rev. 8/98) Prescribed by ANSI Std. Z39.18

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.

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. Copyright © 2010 Elsevier B.V. All rights reserved.

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

Alkali vapor pressure modulation on the 100 ms scale in a single-cell vacuum system for cold atom experiments

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

Dugrain, Vincent; Reichel, Jakob; Rosenbusch, Peter

2014-08-15

We describe and characterize a device for alkali vapor pressure modulation on the 100 ms timescale in a single-cell cold atom experiment. Its mechanism is based on optimized heat conduction between a current-modulated alkali dispenser and a heat sink at room temperature. We have studied both the short-term behavior during individual pulses and the long-term pressure evolution in the cell. The device combines fast trap loading and relatively long trap lifetime, enabling high repetition rates in a very simple setup. These features make it particularly suitable for portable atomic sensors.

Atom Probe Tomographic Analysis of Biological Systems Enabled by Advanced Specimen Preparation Approaches

NASA Astrophysics Data System (ADS)

Perea, D. E.; Evans, J. E.

2017-12-01

The ability to image biointerfaces over nanometer to micrometer length scales is fundamental to correlating biological composition and structure to physiological function, and is aided by a multimodal approach using advanced complementary microscopic and spectroscopic characterization techniques. Atom Probe Tomography (APT) is a rapidly expanding technique for atomic-scale three-dimensional structural and chemical analysis. However, the regular application of APT to soft biological materials is lacking in large part due to difficulties in specimen preparation and inabilities to yield meaningful tomographic reconstructions that produce atomic scale compositional distributions as no other technique currently can. Here we describe the atomic-scale tomographic analysis of biological materials using APT that is facilitated by an advanced focused ion beam based approach. A novel specimen preparation strategy is used in the analysis of horse spleen ferritin protein embedded in an organic polymer resin which provides chemical contrast to distinguish the inorganic-organic interface of the ferrihydrite mineral core and protein shell of the ferritin protein. One-dimensional composition profiles directly reveal an enhanced concentration of P and Na at the surface of the ferrihydrite mineral core. We will also describe the development of a unique multifunctional environmental transfer hub allowing controlled cryogenic transfer of specimens under vacuum pressure conditions between an Atom Probe and cryo-FIB/SEM. The utility of the environmental transfer hub is demonstrated through the acquisition of previously unavailable mass spectral analysis of an intact organometallic molecule made possible via controlled cryogenic transfer. The results demonstrate a viable application of APT analysis to study complex biological organic/inorganic interfaces relevant to energy and the environment. References D.E. Perea et al. An environmental transfer hub for multimodal atom probe tomography

Atomic-scale study of stacking faults in Zr hydrides and implications on hydride formation.

PubMed

Besson, Remy; Thuinet, L; Louchez, Marc-Antoine

2018-06-25

We performed atomic-scale ab initio calculations to investigate the stacking fault (SF) properties of the metastable zeta-Zr2H zirconium hydride. The effect of H near the SF was found to entail the existence of negative SF energies, showing that the zeta compound is probably unstable with respect to shearing in the basal plane. The effect of temperature on SFs was investigated by means of free energy calculations in the quasiharmonic approximation. This evidenced unexpectedly large temperature effects, confirming the main conclusions drawn at 0 K, in particular the zeta mechanical instability. The complex behaviour of H atoms during the shear process suggested zeta-hcp --> Zr2H[111]-fcc as a plausible shear path leading to an fcc compound with same composition as zeta. Finally, as shown by an analysis based on microelasticity, this Zr2H[111]-fcc intermediate compound may be relevant for better interpreting the currently intricate issue of hydride habit planes in zirconium. © 2018 IOP Publishing Ltd.

Scanning Probe Microscopy for Spin Mapping and Spin Manipulation on the Atomic Scale

NASA Astrophysics Data System (ADS)

Wiesendanger, Roland

2008-03-01

A fundamental understanding of magnetic and spin-dependent phenomena requires the determination of spin structures and spin excitations down to the atomic scale. The direct visualization of atomic-scale spin structures [1-4] has first been accomplished for magnetic metals by combining the atomic resolution capability of Scanning Tunnelling Microscopy (STM) with spin sensitivity, based on vacuum tunnelling of spin-polarized electrons [5]. The resulting technique, Spin-Polarized Scanning Tunnelling Microscopy (SP-STM), nowadays provides unprecedented insight into collinear and non-collinear spin structures at surfaces of magnetic nanostructures and has already led to the discovery of new types of magnetic order at the nanoscale [6,7]. More recently, the detection of spin-dependent exchange and correlation forces has allowed a first direct real-space observation of spin structures at surfaces of antiferromagnetic insulators [8]. This new type of scanning probe microscopy, called Magnetic Exchange Force Microscopy (MExFM), offers a powerful new tool to investigate different types of spin-spin interactions based on direct-, super-, or RKKY-type exchange down to the atomic level. By combining MExFM with high-precision measurements of damping forces, localized or confined spin excitations in magnetic systems of reduced dimensions now become experimentally accessible. Moreover, the combination of spin state read-out and spin state manipulation, based on spin-current induced switching across a vacuum gap by means of SP-STM [9], provides a fascinating novel type of approach towards ultra-high density magnetic recording without the use of magnetic stray fields. [1] R. Wiesendanger, I. V. Shvets, D. Bürgler, G. Tarrach, H.-J. Güntherodt, J. M. D. Coey, and S. Gräser, Science 255, 583 (1992) [2] S. Heinze, M. Bode, O. Pietzsch, A. Kubetzka, X. Nie, S. Blügel, and R. Wiesendanger, Science 288, 1805 (2000) [3] A. Kubetzka, P. Ferriani, M. Bode, S. Heinze, G. Bihlmayer, K. von

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

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

Bertolus, Marjorie; Krack, Matthias; Freyss, Michel

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 uraniummore » 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.« less

A Novel Method for Characterization of Superconductors: Physical Measurements and Modeling of Thin Films

NASA Technical Reports Server (NTRS)

Kim, B. F.; Moorjani, K.; Phillips, T. E.; Adrian, F. J.; Bohandy, J.; Dolecek, Q. E.

1993-01-01

A method for characterization of granular superconducting thin films has been developed which encompasses both the morphological state of the sample and its fabrication process parameters. The broad scope of this technique is due to the synergism between experimental measurements and their interpretation using numerical simulation. Two novel technologies form the substance of this system: the magnetically modulated resistance method for characterizing superconductors; and a powerful new computer peripheral, the Parallel Information Processor card, which provides enhanced computing capability for PC computers. This enhancement allows PC computers to operate at speeds approaching that of supercomputers. This makes atomic scale simulations possible on low cost machines. The present development of this system involves the integration of these two technologies using mesoscale simulations of thin film growth. A future stage of development will incorporate atomic scale modeling.

Controlled Synthesis of Atomically Layered Hexagonal Boron Nitride via Chemical Vapor Deposition.

PubMed

Liu, Juanjuan; Kutty, R Govindan; Liu, Zheng

2016-11-29

Hexagonal boron nitrite (h-BN) is an attractive material for many applications including electronics as a complement to graphene, anti-oxidation coatings, light emitters, etc. However, the synthesis of high-quality h-BN is still a great challenge. In this work, via controlled chemical vapor deposition, we demonstrate the synthesis of h-BN films with a controlled thickness down to atomic layers. The quality of as-grown h-BN is confirmed by complementary characterizations including high-resolution transition electron microscopy, atomic force microscopy, Raman spectroscopy and X-ray photo-electron spectroscopy. This work will pave the way for production of large-scale and high-quality h-BN and its applications as well.

Visualizing Redox Dynamics of a Single Ag/AgCl Heterogeneous Nanocatalyst at Atomic Resolution

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

Wu, Yimin A.; Li, Liang; Li, Zheng

Operando characterization of gas solid reactions at the atomic scale is of great importance for determining the mechanism of catalysis. This is especially true in the study of heterostructures because of structural correlation between the different parts. However, such experiments are challenging and have rarely been accomplished. In this work, atomic scale redox dynamics of Ag/AgCl heterostructures have been studied using in situ environmental transmission electron microscopy (ETEM) in combination with density function theory (DFT) calculations. The reduction of Ag/AgCl to Ag is likely a result of the formation of Cl vacancies while Ag+ ions accept electrons. The oxidation processmore » of Ag/AgCl has been observed: rather than direct replacement of Cl by O, the Ag/AgCl nanocatalyst was first reduced to Ag, and then Ag was oxidized to different phases of silver oxide under different O-2 partial pressures. Ag2O formed at low O-2 partial pressure, whereas AgO formed at atmospheric pressure. By combining in situ ETEM observation and DFT calculations, this structural evolution is characterized in a distinct nanoscale environment.« less

Elemental and Isotopic Tomography at Single-Atom-Scale in 4.0 and 2.4 Ga Zircons

NASA Astrophysics Data System (ADS)

Valley, J. W.; Reinhard, D. A.; Snoeyenbos, D.; Lawrence, D.; Martin, I.; Kelly, T. F.; Ushikubo, T.; Strickland, A.; Cavosie, A. J.

2012-12-01

Atom probe tomography can determine identity (mass/charge ratio) and 3-D position of individual atoms in minerals such as zircon. These data provide unique information for understanding the thermal history and mechanisms of mineral reaction and exchange, including radiation damage. Nine needle-shaped specimens ~100 nm in diameter (at the apex) were sampled from 2 zircons by FIB and analyzed with a local-electrode atom probe (LEAP), CAMECA LEAP 4000X HR. The LEAP uses pulsed-laser heating to field evaporate the tip of a zircon needle and accelerates the ions into a position-sensitive TOF-MS. With due care for complex isobaric interferences (molecules, multiple ionizations) and background correction, it is possible to individually identify up to 10E8 atoms/needle (36% detection efficiency) by mass/charge (MRP ~ 1000@ m/n=16Da) and position (X-Y-Z coordinates on 0.2 nm scale) (Kelly & Larson 2012). The 3-D distribution of Pb and Y differ at atom-scale in the 2 zircons. Zircon #1 (4007 Ma, Jack Hills, W. Australia, Cavosie 2005, Ushikubo et al. 2008, Bouvier et al. 2011) is homogeneous in Pb and Y. In contrast, incompatible elements, including Pb and Y, are concentrated in equant 5-10 nm dia. domains, spaced ~50 nm apart in zircon #2 (2438 Ma, Albion-Raft R-Grouse Ck core complex, Utah, Strickland et al. 2011). U is homogeneously distributed in both zircons. The analyzed domains suffered 4-8 x 10E15 α-decay events/mg due to U and Th decay and yet both zircons yield >97% concordant U-Pb ages by SIMS, suggesting annealing of radiation damage during the life of the zircons. The 207-Pb/206-Pb ratios for these nm-scale domains, as measured by LEAP, average 0.17 for the 2.4 Ga Zrc2 (3 needles) and 0.43 for the 4.0 Ga Zrc1 (5 needles). These ratios are less precise (±40% 2σ) due to ultra-small sample size, but are in excellent agreement with values measured by SIMS, 0.1684 and 0.4269, respectively. Thus Pb in both zircons is radiogenic. The Pb-Y-rich domains and lack of

Atom Probe Tomographic Mapping Directly Reveals the Atomic Distribution of Phosphorus in Resin Embedded Ferritin

NASA Astrophysics Data System (ADS)

Perea, Daniel E.; Liu, Jia; Bartrand, Jonah; Dicken, Quinten; Thevuthasan, S. Theva; Browning, Nigel D.; Evans, James E.

2016-02-01

Here we report the atomic-scale analysis of biological interfaces within the ferritin protein using atom probe tomography that is facilitated by an advanced specimen preparation approach. Embedding ferritin in an organic polymer resin lacking nitrogen provided chemical contrast to visualise atomic distributions and distinguish the inorganic-organic interface of the ferrihydrite mineral core and protein shell, as well as the organic-organic interface between the ferritin protein shell and embedding resin. In addition, we definitively show the atomic-scale distribution of phosphorus as being at the surface of the ferrihydrite mineral with the distribution of sodium mapped within the protein shell environment with an enhanced distribution at the mineral/protein interface. The sample preparation method is robust and can be directly extended to further enhance the study of biological, organic and inorganic nanomaterials relevant to health, energy or the environment.

Atom Probe Tomographic Mapping Directly Reveals the Atomic Distribution of Phosphorus in Resin Embedded Ferritin

PubMed Central

Perea, Daniel E.; Liu, Jia; Bartrand, Jonah; Dicken, Quinten; Thevuthasan, S. Theva; Browning, Nigel D.; Evans, James E.

2016-01-01

Here we report the atomic-scale analysis of biological interfaces within the ferritin protein using atom probe tomography that is facilitated by an advanced specimen preparation approach. Embedding ferritin in an organic polymer resin lacking nitrogen provided chemical contrast to visualise atomic distributions and distinguish the inorganic-organic interface of the ferrihydrite mineral core and protein shell, as well as the organic-organic interface between the ferritin protein shell and embedding resin. In addition, we definitively show the atomic-scale distribution of phosphorus as being at the surface of the ferrihydrite mineral with the distribution of sodium mapped within the protein shell environment with an enhanced distribution at the mineral/protein interface. The sample preparation method is robust and can be directly extended to further enhance the study of biological, organic and inorganic nanomaterials relevant to health, energy or the environment. PMID:26924804

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

NASA Astrophysics Data System (ADS)

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

2014-01-01

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.

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. Copyright © 2016 Elsevier Ltd. All rights reserved.

Atomic switch: atom/ion movement controlled devices for beyond von-neumann computers.

PubMed

Hasegawa, Tsuyoshi; Terabe, Kazuya; Tsuruoka, Tohru; Aono, Masakazu

2012-01-10

An atomic switch is a nanoionic device that controls the diffusion of metal ions/atoms and their reduction/oxidation processes in the switching operation to form/annihilate a conductive path. Since metal atoms can provide a highly conductive channel even if their cluster size is in the nanometer scale, atomic switches may enable downscaling to smaller than the 11 nm technology node, which is a great challenge for semiconductor devices. Atomic switches also possess novel characteristics, such as high on/off ratios, very low power consumption and non-volatility. The unique operating mechanisms of these devices have enabled the development of various types of atomic switch, such as gap-type and gapless-type two-terminal atomic switches and three-terminal atomic switches. Novel functions, such as selective volatile/nonvolatile, synaptic, memristive, and photo-assisted operations have been demonstrated. Such atomic switch characteristics can not only improve the performance of present-day electronic systems, but also enable development of new types of electronic systems, such as beyond von- Neumann computers. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantized edge modes in atomic-scale point contacts in graphene

NASA Astrophysics Data System (ADS)

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

2017-07-01

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 = 2e2/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.

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

2017-07-01

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 G 0  = 2e 2 /h. At the same time, conductance plateaux at G 0 /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.

Line splitting and modified atomic decay of atoms coupled with N quantized cavity modes

NASA Astrophysics Data System (ADS)

Zhu, Yifu

1992-05-01

We study the interaction of a two-level atom with N non-degenerate quantized cavity modes including dissipations from atomic decay and cavity damps. In the strong coupling regime, the absorption or emission spectrum of weakly excited atom-cavity system possesses N + 1 spectral peaks whose linewidths are the weighted averages of atomic and cavity linewidths. The coupled system shows subnatural (supernatural) atomic decay behavior if the photon loss rates from the N cavity modes are smaller (larger) than the atomic decay rate. If N cavity modes are degenerate, they can be treated effectively as a single mode. In addition, we present numerical calculations for N = 2 to characterize the system evolution from the weak coupling to strong coupling limits.

Rubidium distribution at atomic scale in high efficient Cu(In,Ga)Se2 thin-film solar cells

NASA Astrophysics Data System (ADS)

Vilalta-Clemente, Arantxa; Raghuwanshi, Mohit; Duguay, Sébastien; Castro, Celia; Cadel, Emmanuel; Pareige, Philippe; Jackson, Philip; Wuerz, Roland; Hariskos, Dimitrios; Witte, Wolfram

2018-03-01

The introduction of a rubidium fluoride post deposition treatment (RbF-PDT) for Cu(In,Ga)Se2 (CIGS) absorber layers has led to a record efficiency up to 22.6% for thin-film solar cell technology. In the present work, high efficiency CIGS samples with RbF-PDT have been investigated by atom probe tomography (APT) to reveal the atomic distribution of all alkali elements present in CIGS layers and compared with non-treated samples. A Scanning Electron Microscopy Dual beam station (Focused Ion Beam-Gas Injection System) as well as Transmission Kikuchi diffraction is used for atom probe sample preparation and localization of the grain boundaries (GBs) in the area of interest. The analysis of the 3D atomic scale APT reconstructions of CIGS samples with RbF-PDT shows that inside grains, Rb is under the detection limit, but the Na concentration is enhanced as compared to the reference sample without Rb. At the GBs, a high concentration of Rb reaching 1.5 at. % was found, and Na and K (diffusing from the glass substrate) are also segregated at GBs but at lower concentrations as compared to Rb. The intentional introduction of Rb leads to significant changes in the chemical composition of CIGS matrix and at GBs, which might contribute to improve device efficiency.

Characterization of convective heating in full scale wildland fires

Treesearch

Bret Butler

2010-01-01

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

Is there a Stobbs factor in atomic-resolution STEM-EELS mapping?

PubMed

Xin, Huolin L; Dwyer, Christian; Muller, David A

2014-04-01

Recent work has convincingly argued that the Stobbs factor-disagreement in contrast between simulated and experimental atomic-resolution images-in ADF-STEM imaging can be accounted for by including the incoherent source size in simulation. However, less progress has been made for atomic-resolution STEM-EELS mapping. Here we have performed carefully calibrated EELS mapping experiments of a [101] DyScO3 single-crystal specimen, allowing atomic-resolution EELS signals to be extracted on an absolute scale for a large range of thicknesses. By simultaneously recording the elastic signal, also on an absolute scale, and using it to characterize the source size, sample thickness and inelastic mean free path, we eliminate all free parameters in the simulation of the core-loss signals. Coupled with double channeling simulations that incorporate both core-loss inelastic scattering and dynamical elastic and thermal diffuse scattering, the present work enables a close scrutiny of the scattering physics in the inelastic channel. We found that by taking into account the effective source distribution determined from the ADF images, both the absolute signal and the contrast in atomic-resolution Dy-M5 maps can be closely reproduced by the double-channeling simulations. At lower energy losses, discrepancies are present in the Sc-L2,3 and Dy-N4,5 maps due to the energy-dependent spatial distribution of the background spectrum, core-hole effects, and omitted complexities in the final states. This work has demonstrated the possibility of using quantitative STEM-EELS for element-specific column-by-column atom counting at higher energy losses and for atomic-like final states, and has elucidated several possible improvements for future theoretical work. Copyright © 2014 Elsevier B.V. All rights reserved.

In Situ Atomic-Scale Observation of Electrochemical Delithiation Induced Structure Evolution of LiCoO2 Cathode in a Working All-Solid-State Battery.

PubMed

Gong, Yue; Zhang, Jienan; Jiang, Liwei; Shi, Jin-An; Zhang, Qinghua; Yang, Zhenzhong; Zou, Dongli; Wang, Jiangyong; Yu, Xiqian; Xiao, Ruijuan; Hu, Yong-Sheng; Gu, Lin; Li, Hong; Chen, Liquan

2017-03-29

We report a method for in situ atomic-scale observation of electrochemical delithiation in a working all-solid-state battery using a state-of-the-art chip based in situ transmission electron microscopy (TEM) holder and focused ion beam milling to prepare an all-solid-state lithium-ion battery sample. A battery consisting of LiCoO 2 cathode, LLZO solid state electrolyte and gold anode was constructed, delithiated and observed in an aberration corrected scanning transmission electron microscope at atomic scale. We found that the pristine single crystal LiCoO 2 became nanosized polycrystal connected by coherent twin boundaries and antiphase domain boundaries after high voltage delithiation. This is different from liquid electrolyte batteries, where a series of phase transitions take place at LiCoO 2 cathode during delithiation. Both grain boundaries become more energy favorable along with extraction of lithium ions through theoretical calculation. We also proposed a lithium migration pathway before and after polycrystallization. This new methodology could stimulate atomic scale in situ scanning/TEM studies of battery materials and provide important mechanistic insight for designing better all-solid-state battery.

Deterministically Entangling Two Remote Atomic Ensembles via Light-Atom Mixed Entanglement Swapping

PubMed Central

Liu, Yanhong; Yan, Zhihui; Jia, Xiaojun; Xie, Changde

2016-01-01

Entanglement of two distant macroscopic objects is a key element for implementing large-scale quantum networks consisting of quantum channels and quantum nodes. Entanglement swapping can entangle two spatially separated quantum systems without direct interaction. Here we propose a scheme of deterministically entangling two remote atomic ensembles via continuous-variable entanglement swapping between two independent quantum systems involving light and atoms. Each of two stationary atomic ensembles placed at two remote nodes in a quantum network is prepared to a mixed entangled state of light and atoms respectively. Then, the entanglement swapping is unconditionally implemented between the two prepared quantum systems by means of the balanced homodyne detection of light and the feedback of the measured results. Finally, the established entanglement between two macroscopic atomic ensembles is verified by the inseparability criterion of correlation variances between two anti-Stokes optical beams respectively coming from the two atomic ensembles. PMID:27165122

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.

High attenuation in MgSiO3 post-perovskite due to [100] dislocation glide under D'' conditions: an atomic scale study

NASA Astrophysics Data System (ADS)

Cordier, P.; Goryaeva, A.; Carrez, P.

2016-12-01

Dislocation motion in crystalline materials represents one of the most efficient mechanisms to produce plastic shear, the key mechanism for CPO development. Previous atomistic simulations show that MgSiO3 ppv is characterized by remarkably low lattice friction opposed to the glide of straight [100] screw dislocations in (010), while glide in (001) requires one order of magnitude larger stress values [1]. At finite temperature, dislocation glide occurs through nucleation and propagation of kink-pairs, i.e. dislocation does not move as a straight line, but partly bows out over the Peierls potential. We propose a theoretical study of a kink-pair formation mechanism for [100] screw dislocations in MgSiO3 ppv employing the line tension (LT) model [2] in conjunction with ab-initio atomic-scale modeling. The dislocation line tension, which plays a key role in dislocation dynamics, is computed at atomic scale as the energy increase resulting from individual atomic displacements due to the nucleation of a bow out. The estimated kink-pair formation enthalpy gives an access to evolution of critical resolved shear stress (CRSS) with temperature. Our results clearly demonstrate that at the lower mantle conditions, lattice friction in ppv vanishes for temperatures above ca. 600 K, i.e. ppv deforms in the athermal regime in contrast to the high-lattice friction bridgmanite [3]. Moreover, in the Earth's mantle, high-pressure Mg-ppv can be expected to be as ductile as MgO. Our simulations demonstrate that ppv contributes to a weak layer at the base of the mantle which is likely to promote alignment of (010) planes. In addition to that, we show that the high mobility of [100] dislocations results in a decrease of the apparent shear modulus (up to 15%) which contributes to a decrease of the shear wave velocity of about 7% and suggest that ppv induces energy dissipation and strong seismic attenuation in the D" layer. References[1] Goryaeva A, Carrez Ph & Cordier P (2015) Modeling

LETTER TO THE EDITOR: Quantum manifestations of closed orbits in the photoexcitation scaled spectrum of the hydrogen atom in crossed fields

NASA Astrophysics Data System (ADS)

Rao, Jianguo; Delande, D.; Taylor, K. T.

2001-06-01

The scaled photoexcitation spectrum of the hydrogen atom in crossed electric and magnetic fields has been obtained by means of accurate quantum mechanical calculation using a new algorithm. Closed orbits in the corresponding classical system have also been obtained, using a new, efficient and practical searching procedure. Two new classes of closed orbit have been identified. Fourier transforming each photoexcitation quantum spectrum to yield a plot against scaled action has allowed direct comparison between peaks in such plots and the scaled action values of closed orbits. Excellent agreement has been found with all peaks assigned.

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.

Atom probe tomographic mapping directly reveals the atomic distribution of phosphorus in resin embedded ferritin

DOE PAGES

Perea, Daniel E.; Liu, Jia; Bartrand, Jonah A. G.; ...

2016-02-29

In this study, we report the atomic-scale analysis of biological interfaces using atom probe tomography. Embedding the protein ferritin in an organic polymer resin lacking nitrogen provided chemical contrast to visualize atomic distributions and distinguish organic-organic and organic-inorganic interfaces. The sample preparation method can be directly extended to further enhance the study of biological, organic and inorganic nanomaterials relevant to health, energy or the environment.

Scaling Cross Sections for Ion-atom Impact Ionization

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

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,more » and so forth) are discussed using, as examples, the ionization cross sections of hydrogen and helium atoms by various fully stripped ions.« less

Mechanical characterization of metallic nanowires by using a customized atomic microscope

NASA Astrophysics Data System (ADS)

Celik, Emrah

A new experimental method to characterize the mechanical properties of metallic nanowires is introduced. An accurate and fast mechanical characterization of nanowires requires simultaneous imaging and testing of nanowires. However, there exists no practical experimental procedure in the literature that provides a quantitative mechanical analysis and imaging of the nanowire specimens during mechanical testing. In this study, a customized atomic force microscope (AFM) is placed inside a scanning electron microscope (SEM) in order to locate the position of the nanowires. The tip of the atomic force microscope cantilever is utilized to bend and break the nanowires. The nanowires are prepared by electroplating of nickel ions into the nanoscale pores of the alumina membranes. Force versus bending displacement responses of these nanowires are measured experimentally and then compared against those of the finite element analysis and peridynamic simulations to extract their mechanical properties through an inverse approach. The average elastic modulus of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, varies between 220 GPa and 225 GPa. The elastic modulus of bulk nickel published in the literature is comparable to that of nickel nanowires. This observation agrees well with the previous findings on nanowires stating that the elastic modulus of nanowires with diameters over 100nm is similar to that of bulk counterparts. The average yield stress of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, is found to be between 3.6 GPa to 4.1 GPa. The average value of yield stress of nickel nanowires with 250nm diameter is significantly higher than that of bulk nickel. Higher yield stress of nickel nanowires observed in this study can be explained by the lower defect density of nickel nanowires when compared to their bulk counterparts. Deviation in the extracted mechanical properties is

Dissipative preparation of entangled many-body states with Rydberg atoms

NASA Astrophysics Data System (ADS)

Roghani, Maryam; Weimer, Hendrik

2018-07-01

We investigate a one-dimensional atomic lattice laser-driven to a Rydberg state, in which engineered dissipation channels lead to entanglement in the many-body system. In particular, we demonstrate the efficient generation of ground states of a frustration-free Hamiltonian, as well as states closely related to W states. We discuss the realization of the required coherent and dissipative terms, and we perform extensive numerical simulations characterizing the fidelity of the state preparation procedure. We identify the optimum parameters for high fidelity entanglement preparation and investigate the scaling with the size of the system.

Interaction chromatography for characterization and large-scale fractionation of chemically heterogeneous copolymers

NASA Astrophysics Data System (ADS)

Han, Junwon

gravity column. The second part of this thesis is focused on the liquid chromatography analysis and fractionation of RAFT-polymerized PS-b -PMMA diblock copolymers and AFM studies. In this study, PS- b-PMMA block copolymers were synthesized by a RAFT free radical polymerization process---the PMMA block with a phenyldithiobenzoate end group was synthesized first. The contents of unreacted PS and PMMA homopolymers in as-synthesized PS-b-PMMA block copolymers were quantitatively analyzed by solvent gradient interaction chromatography (SGIC) technique employing bare silica and C18-bonded silica columns, respectively. In addition, by 2-dimensional large-scale IC fractionation method, atomic force microscopy (AFM) study of these fractionated samples revealed various morphologies with respect to the chemical composition of each fraction. The third part of this thesis is to analyze random copolymers with tunable monomer sequence distributions using interaction chromatography. Here, IC was used for characterizing the composition and monomer sequence distribution in statistical copolymers of poly(styrene-co-4-bromostyrene) (PBrxS). The PBrS copolymers were synthesized by the bromination of monodisperse polystyrenes; the degree of bromination (x) and the sequence distribution were adjusted by varying the bromination time and the solvent quality, respectively. Both normal-phase (bare silica) and reversed-phase (C18-bonded silica) columns were used at different combinations of solvents and non-solvents to monitor the content of the 4-bromostyrene units in the copolymer and their average monomer sequence distribution. The fourth part of this thesis is to analyze and fractionate highly branched polymers such as dendronized polymers and star-shaped homo and copolymers. I have developed an interaction chromatography technique to separate polymers with nonlinear chain architecture. Specifically, the IC technique has been used to separate dendronized polymers and PS-based highly branched

Atomic scale structure and chemistry of interfaces by Z-contrast imaging and electron energy loss spectroscopy in the STEM

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

McGibbon, M.M.; Browning, N.D.; Chisholm, M.F.

The macroscopic properties of many materials are controlled by the structure and chemistry at the grain boundaries. A basic understanding of the structure-property relationship requires a technique which probes both composition and chemical bonding on an atomic scale. The high-resolution Z-contrast imaging technique in the scanning transmission electron microscope (STEM) forms an incoherent image in which changes in atomic structure and composition can be interpreted intuitively. This direct image allows the electron probe to be positioned over individual atomic columns for parallel detection electron energy loss spectroscopy (PEELS) at a spatial resolution approaching 0.22nm. The bonding information which can bemore » obtained from the fine structure within the PEELS edges can then be used in conjunction with the Z-contrast images to determine the structure at the grain boundary. In this paper we present 3 examples of correlations between the structural, chemical and electronic properties at materials interfaces in metal-semiconductor systems, superconducting and ferroelectric materials.« less

Characterization of the phosphatic mineral of the barnacle Ibla cumingi at atomic level by solid-state nuclear magnetic resonance: comparison with other phosphatic biominerals

PubMed Central

Reid, David G.; Mason, Matthew J.; Chan, Benny K. K.; Duer, Melinda J.

2012-01-01

Ibliform barnacles are among the few invertebrate animals harnessing calcium phosphate to construct hard tissue. The 31P solid-state NMR (SSNMR) signal from the shell plates of Ibla cumingi (Iblidae) is broader than that of bone, and shifted by ca 1 ppm to low frequency. 1H–31P heteronuclear correlation (HETCOR) experiments show a continuum of different phosphorus/phosphate atomic environments, close to hydrogen populations with resonance frequencies between ca 10 and 20 ppm. Associated 1H and 31P chemical shifts argue the coexistence of weakly (high 31P frequency, low 1H frequency) to more strongly (lower 31P frequency, higher 1H frequency) hydrogen-bonded hydrogen phosphate-like molecular/ionic species. There is no resolved signal from discrete OH− ions. 13C SSNMR shows chitin, protein and other organic biomolecules but, unlike bone, there are no significant atomic scale organic matrix–mineral contacts. The poorly ordered hydrogen phosphate-like iblid mineral is strikingly different, structurally and compositionally, from both vertebrate bone mineral and the more crystalline fluoroapatite of the linguliform brachiopods. It probably represents a previously poorly characterized calcium phosphate biomineral, the evolution of which may have reflected either the chemical conditions of ancestral seas or the mechanical advantages of phosphatic biomineralization over a calcium carbonate equivalent. PMID:22298816

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

Effect of nano-scale morphology on micro-channel wall surface and electrical characterization in lead silicate glass micro-channel plate

NASA Astrophysics Data System (ADS)

Cai, Hua; Li, Fangjun; Xu, Yanglei; Bo, Tiezhu; Zhou, Dongzhan; Lian, Jiao; Li, Qing; Cao, Zhenbo; Xu, Tao; Wang, Caili; Liu, Hui; Li, Guoen; Jia, Jinsheng

2017-10-01

Micro-channel plate (MCP) is a two dimensional arrays of microscopic channel charge particle multiplier. Silicate composition and hydrogen reduction are keys to determine surface morphology of micro-channel wall in MCP. In this paper, lead silicate glass micro-channel plates in two different cesium contents (0at%, 0.5at%) and two different hydrogen reduction temperatures (400°C,450°C) were present. The nano-scale morphology, elements content and chemical states of microporous wall surface treated under different alkaline compositions and reduction conditions was investigated by Atomic Force Microscopy (AFM) and X-ray Photoelectron Spectroscopy (XPS), respectively. Meanwhile, the electrical characterizations of MCP, including the bulk resistance, electron gain and the density of dark current, were measured in a Vacuum Photoelectron Imaging Test Facility (VPIT).The results indicated that the granular phase occurred on the surface of microporous wall and diffuses in bulk glass is an aggregate of Pb atom derived from the reduction of Pb2+. In micro-channel plate, the electron gain and bulk resistance were mainly correlated to particle size and distribution, the density of dark current (DDC) went up with the increasing root-mean-square roughness (RMS) on the microporous wall surface. Adding cesiums improved the size of Pb atomic aggregation, lowered the relative concentration of [Pb] reduced from Pb2+ and decreased the total roughness of micro-channel wall surface, leading a higher bulk resistance, a lower electron gain and a less dark current. Increasing hydrogen reduction temperature also improved the size of Pb atomic aggregation, but enhanced the relative concentration of [Pb] and enlarged the total roughness of micro-channel wall surface, leading a higher bulk resistance, a lower electron gain and a larger dark current. The reasons for the difference of electrical characteristics were discussed.

Ultracold collisions between Rb atoms and a Sr+ ion

NASA Astrophysics Data System (ADS)

Meir, Ziv; Sikorsky, Tomas; Ben-Shlomi, Ruti; Dallal, Yehonatan; Ozeri, Roee

2015-05-01

In last decade, a novel field emerged, in which ultracold atoms and ions in overlapping traps are brought into interaction. In contrast to the short ranged atom-atom interaction which scales as r-6, atom-ion potential persists for hundreds of μm's due to its lower power-law scaling - r-4. Inelastic collisions between the consistuents lead to spin and charge transfer and also to molecule formation. Elastic collisions control the energy transfer between the ion and the atoms. The study of collisions at the μK range has thus far been impeded by the effect of the ion's micromotion which limited collision energy to mK scale. Unraveling this limit will allow to investigate few partial wave and even S-wave collisions. Our system is capable of trapping Sr+ ions and Rb and Sr atoms and cooling them to their quantum ground state. Atoms and ions are trapped and cooled in separate chambers. Then, the atoms are transported using an optical conveyer belt to overlap the ions. In contrast to other experiments in this field where the atoms are used to sympathetic cool the ion, our system is also capable of ground state cooling the ion before immersing it into the atom cloud. By this method, we would be able to explore heating and cooling dynamics in the ultracold regime.

First-Order Quantum Phase Transition for Dicke Model Induced by Atom-Atom Interaction

NASA Astrophysics Data System (ADS)

Zhao, Xiu-Qin; Liu, Ni; Liang, Jiu-Qing

2017-05-01

In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on the extended Dicke model’s ground state properties, the mean photon number, the scaled atomic population and the average ground energy are displayed. Using the self-consistent field theory to solve the atom-atom interaction, we discover the system undergoes a first-order quantum phase transition from the normal phase to the superradiant phase, but a famous Dicke-type second-order quantum phase transition without the atom-atom interaction. Meanwhile, the atom-atom interaction makes the phase transition point shift to the lower atom-photon collective coupling strength. Supported by the National Natural Science Foundation of China under Grant Nos. 11275118, 11404198, 91430109, 61505100, 51502189, and the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi Province (STIP) under Grant No. 2014102, and the Launch of the Scientific Research of Shanxi University under Grant No. 011151801004, and the National Fundamental Fund of Personnel Training under Grant No. J1103210. The Natural Science Foundation of Shanxi Province under Grant No. 2015011008

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

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

PubMed

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

2015-11-27

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

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

NASA Astrophysics Data System (ADS)

Bouchaud, Elisabeth; Soukiassian, Patrick

2009-11-01

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

Atomically thin p-n junctions with van der Waals heterointerfaces.

PubMed

Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M; Chen, Wenchao; Li, Yilei; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F; Guo, Jing; Hone, James; Kim, Philip

2014-09-01

Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

Characterization of dilute species within CVD-grown silicon nanowires doped using trimethylboron: protected lift-out specimen preparation for atom probe tomography.

PubMed

Prosa, T J; Alvis, R; Tsakalakos, L; Smentkowski, V S

2010-08-01

Three-dimensional quantitative compositional analysis of nanowires is a challenge for standard techniques such as secondary ion mass spectrometry because of specimen size and geometry considerations; however, it is precisely the size and geometry of nanowires that makes them attractive candidates for analysis via atom probe tomography. The resulting boron composition of various trimethylboron vapour-liquid-solid grown silicon nanowires were measured both with time-of-flight secondary ion mass spectrometry and pulsed-laser atom probe tomography. Both characterization techniques yielded similar results for relative composition. Specialized specimen preparation for pulsed-laser atom probe tomography was utilized and is described in detail whereby individual silicon nanowires are first protected, then lifted out, trimmed, and finally wet etched to remove the protective layer for subsequent three-dimensional analysis.

Experimental verification of orbital engineering at the atomic scale: Charge transfer and symmetry breaking in nickelate heterostructures

NASA Astrophysics Data System (ADS)

Phillips, Patrick J.; Rui, Xue; Georgescu, Alexandru B.; Disa, Ankit S.; Longo, Paolo; Okunishi, Eiji; Walker, Fred; Ahn, Charles H.; Ismail-Beigi, Sohrab; Klie, Robert F.

2017-05-01

Epitaxial strain, layer confinement, and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties of complex metal oxides. Trivalent rare-earth (RE) nickelate R E NiO3 heterostructures have been shown to be exemplars since the orbital occupancy, degeneracy, and, consequently, electronic/magnetic properties can be altered as a function of epitaxial strain, layer thickness, and superlattice structure. One recent example is the tricomponent LaTiO3-LaNiO3-LaAlO3 superlattice which exhibits charge transfer and orbital polarization as the result of its interfacial dipole electric field. A crucial step towards control of these parameters for future electronic and magnetic device applications is to develop an understanding of both the magnitude and range of the octahedral network's response towards interfacial strain and electric fields. An approach that provides atomic-scale resolution and sensitivity towards the local octahedral distortions and orbital occupancy is therefore required. Here, we employ atomic-resolution imaging coupled with electron spectroscopies and first-principles theory to examine the role of interfacial charge transfer and symmetry breaking in a tricomponent nickelate superlattice system. We find that nearly complete charge transfer occurs between the LaTiO3 and LaNiO3 layers, resulting in a mixed Ni2 +/Ni3 + valence state. We further demonstrate that this charge transfer is highly localized with a range of about 1 unit cell within the LaNiO3 layers. We also show how Wannier-function-based electron counting provides a simple physical picture of the electron distribution that connects directly with formal valence charges. The results presented here provide important feedback to synthesis efforts aimed at stabilizing new electronic phases that are not accessible by conventional bulk or epitaxial film approaches.

Re-use of drinking water treatment plant (DWTP) sludge: Characterization and technological behaviour of cement mortars with atomized sludge additions

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

Husillos Rodriguez, N., E-mail: nuriah@ietcc.csic.e; Martinez Ramirez, S.; Blanco Varela, M.T.

This paper aims to characterize spray-dried DWTP sludge and evaluate its possible use as an addition for the cement industry. It describes the physical, chemical and micro-structural characterization of the sludge as well as the effect of its addition to Portland cements on the hydration, water demand, setting and mechanical strength of standardized mortars. Spray drying DWTP sludge generates a readily handled powdery material whose particle size is similar to those of Portland cement. The atomized sludge contains 12-14% organic matter (mainly fatty acids), while its main mineral constituents are muscovite, quartz, calcite, dolomite and seraphinite (or clinoclor). Its amorphousmore » material content is 35%. The mortars were made with type CEM I Portland cement mixed with 10 to 30% atomized sludge exhibited lower mechanical strength than the control cement and a decline in slump. Setting was also altered in the blended cements with respect to the control.« less

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

PubMed

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

2015-01-01

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

High frequency measurements of shot noise suppression in atomic-scale metal contacts

NASA Astrophysics Data System (ADS)

Wheeler, Patrick J.; Evans, Kenneth; Russom, Jeffrey; King, Nicholas; Natelson, Douglas

2009-03-01

Shot noise provides a means of assessing the number and transmission coefficients of transmitting channels in atomic- and molecular-scale junctions. Previous experiments at low temperatures in metal and semiconductor point contacts have demonstrated the expected suppression of shot noise when junction conductance is near an integer multiple of the conductance quantum, G0≡2e^2/h. Using high frequency techniques, we demonstrate the high speed acquisition of such data at room temperature in mechanical break junctions. In clean Au contacts conductance histograms with clear peaks at G0, 2G0, and 3G0 are acquired within hours, and histograms of simultaneous measurements of the shot noise show clear suppression at those conductance values. We describe the dependence of the noise on bias voltage and analyze the noise vs. conductance histograms in terms of a model that averages over transmission coefficients.

Imaging the effects of individual zinc impurity atoms on superconductivity in Bi2Sr2CaCu2O8+delta

PubMed

Pan; Hudson; Lang; Eisaki; Uchida; Davis

2000-02-17

Although the crystal structures of the copper oxide high-temperature superconductors are complex and diverse, they all contain some crystal planes consisting of only copper and oxygen atoms in a square lattice: superconductivity is believed to originate from strongly interacting electrons in these CuO2 planes. Substituting a single impurity atom for a copper atom strongly perturbs the surrounding electronic environment and can therefore be used to probe high-temperature superconductivity at the atomic scale. This has provided the motivation for several experimental and theoretical studies. Scanning tunnelling microscopy (STM) is an ideal technique for the study of such effects at the atomic scale, as it has been used very successfully to probe individual impurity atoms in several other systems. Here we use STM to investigate the effects of individual zinc impurity atoms in the high-temperature superconductor Bi2Sr2CaCu2O8+delta. We find intense quasiparticle scattering resonances at the Zn sites, coincident with strong suppression of superconductivity within approximately 15 A of the scattering sites. Imaging of the spatial dependence of the quasiparticle density of states in the vicinity of the impurity atoms reveals the long-sought four-fold symmetric quasiparticle 'cloud' aligned with the nodes of the d-wave superconducting gap which is believed to characterize superconductivity in these materials.

Imaging and three-dimensional reconstruction of chemical groups inside a protein complex using atomic force microscopy

NASA Astrophysics Data System (ADS)

Kim, Duckhoe; Sahin, Ozgur

2015-03-01

Scanning probe microscopes can be used to image and chemically characterize surfaces down to the atomic scale. However, the localized tip-sample interactions in scanning probe microscopes limit high-resolution images to the topmost atomic layer of surfaces, and characterizing the inner structures of materials and biomolecules is a challenge for such instruments. Here, we show that an atomic force microscope can be used to image and three-dimensionally reconstruct chemical groups inside a protein complex. We use short single-stranded DNAs as imaging labels that are linked to target regions inside a protein complex, and T-shaped atomic force microscope cantilevers functionalized with complementary probe DNAs allow the labels to be located with sequence specificity and subnanometre resolution. After measuring pairwise distances between labels, we reconstruct the three-dimensional structure formed by the target chemical groups within the protein complex using simple geometric calculations. Experiments with the biotin-streptavidin complex show that the predicted three-dimensional loci of the carboxylic acid groups of biotins are within 2 Å of their respective loci in the corresponding crystal structure, suggesting that scanning probe microscopes could complement existing structural biological techniques in solving structures that are difficult to study due to their size and complexity.

The Bichromatic Optical Force on the Atomic Life- time Scale

NASA Astrophysics Data System (ADS)

Corder, Christopher; Arnold, Brian; Metcalf, Harold

2013-05-01

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

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

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

Zhuang, Chunqiang, E-mail: chunqiang.zhuang@bjut.edu.cn; 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.

Quantization of Differences Between Atomic and Nuclear Rest Masses and Self-organization of Atoms and Nuclei

NASA Astrophysics Data System (ADS)

Gareev, F. A.; Zhidkova, I. E.

2007-03-01

We come to the conclusion that all atomic models based on either the Newton equation and the Kepler laws, or the Maxwell equations, or the Schrodinger and Dirac equations are in reasonable agreement with experimental data. We can only suspect that these equations are grounded on the same fundamental principle(s) which is (are) not known or these equations can be transformed into each other. We proposed a new mechanism of LENR: cooperative processes in the whole system nuclei + atoms + condensed matter - nuclear reactions in plasma - can occur at smaller threshold energies than the corresponding ones on free constituents. We were able to quantize phenomenologically the first time the differences between atomic and nuclear rest masses by the formula: δδM =n1/n2 X 0.0076294 (in MeV/ c^2), ni=1,2,3,.... Note that this quantization rule is justified for atoms and nuclei with different A, N and Z and the nuclei and atoms represent a coherent synchronized systems - a complex of coupled oscillators (resonators). The cooperative resonance synchronization mechanisms can explain how electron volt (atomic-) scale processes can induce and control nuclear MeV (nuclear-) scale processes and reactions., F.A. Gareev, I.E. Zhidkova, E-print arXiv Nucl-th/ 0610002 2006.

Advancement of Compositional and Microstructural Design of Intermetallic γ-TiAl Based Alloys Determined by Atom Probe Tomography

PubMed Central

Klein, Thomas; Clemens, Helmut; Mayer, Svea

2016-01-01

Advanced intermetallic alloys based on the γ-TiAl phase have become widely regarded as most promising candidates to replace heavier Ni-base superalloys as materials for high-temperature structural components, due to their facilitating properties of high creep and oxidation resistance in combination with a low density. Particularly, recently developed alloying concepts based on a β-solidification pathway, such as the so-called TNM alloy, which are already incorporated in aircraft engines, have emerged offering the advantage of being processible using near-conventional methods and the option to attain balanced mechanical properties via subsequent heat-treatment. Development trends for the improvement of alloying concepts, especially dealing with issues regarding alloying element distribution, nano-scale phase characterization, phase stability, and phase formation mechanisms demand the utilization of high-resolution techniques, mainly due to the multi-phase nature of advanced TiAl alloys. Atom probe tomography (APT) offers unique possibilities of characterizing chemical compositions with a high spatial resolution and has, therefore, been widely used in recent years with the aim of understanding the materials constitution and appearing basic phenomena on the atomic scale and applying these findings to alloy development. This review, thus, aims at summarizing scientific works regarding the application of atom probe tomography towards the understanding and further development of intermetallic TiAl alloys. PMID:28773880

Advancement of Compositional and Microstructural Design of Intermetallic γ-TiAl Based Alloys Determined by Atom Probe Tomography.

PubMed

Klein, Thomas; Clemens, Helmut; Mayer, Svea

2016-09-06

Advanced intermetallic alloys based on the γ-TiAl phase have become widely regarded as most promising candidates to replace heavier Ni-base superalloys as materials for high-temperature structural components, due to their facilitating properties of high creep and oxidation resistance in combination with a low density. Particularly, recently developed alloying concepts based on a β-solidification pathway, such as the so-called TNM alloy, which are already incorporated in aircraft engines, have emerged offering the advantage of being processible using near-conventional methods and the option to attain balanced mechanical properties via subsequent heat-treatment. Development trends for the improvement of alloying concepts, especially dealing with issues regarding alloying element distribution, nano-scale phase characterization, phase stability, and phase formation mechanisms demand the utilization of high-resolution techniques, mainly due to the multi-phase nature of advanced TiAl alloys. Atom probe tomography (APT) offers unique possibilities of characterizing chemical compositions with a high spatial resolution and has, therefore, been widely used in recent years with the aim of understanding the materials constitution and appearing basic phenomena on the atomic scale and applying these findings to alloy development. This review, thus, aims at summarizing scientific works regarding the application of atom probe tomography towards the understanding and further development of intermetallic TiAl alloys.

Characterization of double continuum formulations of transport through pore-scale information

NASA Astrophysics Data System (ADS)

Porta, G.; Ceriotti, G.; Bijeljic, B.

2016-12-01

Information on pore-scale characteristics is becoming increasingly available at unprecedented levels of detail from modern visualization/data-acquisition techniques. These advancements are not completely matched by corresponding developments of operational procedures according to which we can engineer theoretical findings aiming at improving our ability to reduce the uncertainty associated with the outputs of continuum-scale models to be employed at large scales. We present here a modeling approach which rests on pore-scale information to achieve a complete characterization of a double continuum model of transport and fluid-fluid reactive processes. Our model makes full use of pore-scale velocity distributions to identify mobile and immobile regions. We do so on the basis of a pointwise (in the pore space) evaluation of the relative strength of advection and diffusion time scales, as rendered by spatially variable values of local Péclet numbers. After mobile and immobile regions are demarcated, we build a simplified unit cell which is employed as a representative proxy of the real porous domain. This model geometry is then employed to simplify the computation of the effective parameters embedded in the double continuum transport model, while retaining relevant information from the pore-scale characterization of the geometry and velocity field. We document results which illustrate the applicability of the methodology to predict transport of a passive tracer within two- and three-dimensional media upon comparison with direct pore-scale numerical simulation of transport in the same geometrical settings. We also show preliminary results about the extension of this model to fluid-fluid reactive transport processes. In this context, we focus on results obtained in two-dimensional porous systems. We discuss the impact of critical quantities required as input to our modeling approach to obtain continuum-scale outputs. We identify the key limitations of the proposed

Analysis of atomic force microscopy data for surface characterization using fuzzy logic

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

Al-Mousa, Amjed, E-mail: aalmousa@vt.edu; Niemann, Darrell L.; Niemann, Devin J.

2011-07-15

In this paper we present a methodology to characterize surface nanostructures of thin films. The methodology identifies and isolates nanostructures using Atomic Force Microscopy (AFM) data and extracts quantitative information, such as their size and shape. The fuzzy logic based methodology relies on a Fuzzy Inference Engine (FIE) to classify the data points as being top, bottom, uphill, or downhill. The resulting data sets are then further processed to extract quantitative information about the nanostructures. In the present work we introduce a mechanism which can consistently distinguish crowded surfaces from those with sparsely distributed structures and present an omni-directional searchmore » technique to improve the structural recognition accuracy. In order to demonstrate the effectiveness of our approach we present a case study which uses our approach to quantitatively identify particle sizes of two specimens each with a unique gold nanoparticle size distribution. - Research Highlights: {yields} A Fuzzy logic analysis technique capable of characterizing AFM images of thin films. {yields} The technique is applicable to different surfaces regardless of their densities. {yields} Fuzzy logic technique does not require manual adjustment of the algorithm parameters. {yields} The technique can quantitatively capture differences between surfaces. {yields} This technique yields more realistic structure boundaries compared to other methods.« less

Theory of ionizing neutrino-atom collisions: The role of atomic recoil

NASA Astrophysics Data System (ADS)

Kouzakov, Konstantin A.; Studenikin, Alexander I.

2016-04-01

We consider theoretically ionization of an atom by neutrino impact taking into account electromagnetic interactions predicted for massive neutrinos by theories beyond the Standard Model. The effects of atomic recoil in this process are estimated using the one-electron and semiclassical approximations and are found to be unimportant unless the energy transfer is very close to the ionization threshold. We show that the energy scale where these effects become important is insignificant for current experiments searching for magnetic moments of reactor antineutrinos.

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

Application of high-throughput mini-bioreactor system for systematic scale-down modeling, process characterization, and control strategy development.

PubMed

Janakiraman, Vijay; Kwiatkowski, Chris; Kshirsagar, Rashmi; Ryll, Thomas; Huang, Yao-Ming

2015-01-01

High-throughput systems and processes have typically been targeted for process development and optimization in the bioprocessing industry. For process characterization, bench scale bioreactors have been the system of choice. Due to the need for performing different process conditions for multiple process parameters, the process characterization studies typically span several months and are considered time and resource intensive. In this study, we have shown the application of a high-throughput mini-bioreactor system viz. the Advanced Microscale Bioreactor (ambr15(TM) ), to perform process characterization in less than a month and develop an input control strategy. As a pre-requisite to process characterization, a scale-down model was first developed in the ambr system (15 mL) using statistical multivariate analysis techniques that showed comparability with both manufacturing scale (15,000 L) and bench scale (5 L). Volumetric sparge rates were matched between ambr and manufacturing scale, and the ambr process matched the pCO2 profiles as well as several other process and product quality parameters. The scale-down model was used to perform the process characterization DoE study and product quality results were generated. Upon comparison with DoE data from the bench scale bioreactors, similar effects of process parameters on process yield and product quality were identified between the two systems. We used the ambr data for setting action limits for the critical controlled parameters (CCPs), which were comparable to those from bench scale bioreactor data. In other words, the current work shows that the ambr15(TM) system is capable of replacing the bench scale bioreactor system for routine process development and process characterization. © 2015 American Institute of Chemical Engineers.

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

Electric field imaging of single atoms

PubMed Central

Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

2017-01-01

In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures. PMID:28555629

A polarization converting device for an interfering enhanced CPT atomic clock.

PubMed

Wang, Kewei; Tian, Yuan; Yin, Yi; Wang, Yuanchao; Gu, Sihong

2017-11-01

With interfering enhanced coherent population trapping (CPT) signals, a CPT atomic clock with improved frequency stability performance can be realized. We explore an optical device that converts single-polarized bichromatic light to left and right circularly polarized superposed bichromatic light to generate interfering enhanced CPT resonance with atoms. We have experimentally studied a tabletop CPT atomic clock apparatus with a microfabricated 87 Rb atomic chip-scale cell, and the study results show that it is promising to realize a compact CPT atomic clock, even a chip-scale CPT atomic clock through microfabrication, with improved frequency stability performance.

A polarization converting device for an interfering enhanced CPT atomic clock

NASA Astrophysics Data System (ADS)

Wang, Kewei; Tian, Yuan; Yin, Yi; Wang, Yuanchao; Gu, Sihong

2017-11-01

With interfering enhanced coherent population trapping (CPT) signals, a CPT atomic clock with improved frequency stability performance can be realized. We explore an optical device that converts single-polarized bichromatic light to left and right circularly polarized superposed bichromatic light to generate interfering enhanced CPT resonance with atoms. We have experimentally studied a tabletop CPT atomic clock apparatus with a microfabricated 87Rb atomic chip-scale cell, and the study results show that it is promising to realize a compact CPT atomic clock, even a chip-scale CPT atomic clock through microfabrication, with improved frequency stability performance.

The molecular mechanism of nuclear transport revealed by atomic-scale measurements

PubMed Central

Hough, Loren E; Dutta, Kaushik; Sparks, Samuel; Temel, Deniz B; Kamal, Alia; Tetenbaum-Novatt, Jaclyn; Rout, Michael P; Cowburn, David

2015-01-01

Nuclear pore complexes (NPCs) form a selective filter that allows the rapid passage of transport factors (TFs) and their cargoes across the nuclear envelope, while blocking the passage of other macromolecules. Intrinsically disordered proteins (IDPs) containing phenylalanyl-glycyl (FG)-rich repeats line the pore and interact with TFs. However, the reason that transport can be both fast and specific remains undetermined, through lack of atomic-scale information on the behavior of FGs and their interaction with TFs. We used nuclear magnetic resonance spectroscopy to address these issues. We show that FG repeats are highly dynamic IDPs, stabilized by the cellular environment. Fast transport of TFs is supported because the rapid motion of FG motifs allows them to exchange on and off TFs extremely quickly through transient interactions. Because TFs uniquely carry multiple pockets for FG repeats, only they can form the many frequent interactions needed for specific passage between FG repeats to cross the NPC. DOI: http://dx.doi.org/10.7554/eLife.10027.001 PMID:26371551

Phantom force induced by tunneling current: a characterization on Si(111).

PubMed

Weymouth, A J; Wutscher, T; Welker, J; Hofmann, T; Giessibl, F J

2011-06-03

Simultaneous measurements of tunneling current and atomic forces provide complementary atomic-scale data of the electronic and structural properties of surfaces and adsorbates. With these data, we characterize a strong impact of the tunneling current on the measured force on samples with limited conductivity. The effect is a lowering of the effective gap voltage through sample resistance which in turn lowers the electrostatic attraction, resulting in an apparently repulsive force. This effect is expected to occur on other low-conductance samples, such as adsorbed molecules, and to strongly affect Kelvin probe measurements when tunneling occurs.

Origins of Moiré Patterns in CVD-grown MoS2 Bilayer Structures at the Atomic Scales.

PubMed

Wang, Jin; Namburu, Raju; Dubey, Madan; Dongare, Avinash M

2018-06-21

The chemical vapor deposition (CVD)-grown two-dimensional molybdenum disulfide (MoS 2 ) structures comprise of flakes of few layers with different dimensions. The top layers are relatively smaller in size than the bottom layers, resulting in the formation of edges/steps across adjacent layers. The strain response of such few-layer terraced structures is therefore likely to be different from exfoliated few-layered structures with similar dimensions without any terraces. In this study, the strain response of CVD-grown few-layered MoS 2 terraced structures is investigated at the atomic scales using classic molecular dynamics (MD) simulations. MD simulations suggest that the strain relaxation of CVD-grown triangular terraced structures is observed in the vertical displacement of the atoms across the layers that results in the formation of Moiré patterns. The Moiré islands are observed to nucleate at the corners or edges of the few-layered structure and propagate inwards under both tensile and compressive strains. The nucleation of these islands is observed to happen at tensile strains of ~ 2% and at compressive strains of ~2.5%. The vertical displacements of the atoms and the dimensions of the Moiré islands predicted using the MD simulation are in excellent agreement with that observed experimentally.

Characterization of laser-induced plasmas as a complement to high-explosive large-scale detonations

DOE PAGES

Kimblin, Clare; Trainham, Rusty; Capelle, Gene A.; ...

2017-09-12

Experimental investigations into the characteristics of laser-induced plasmas indicate that LIBS provides a relatively inexpensive and easily replicable laboratory technique to isolate and measure reactions germane to understanding aspects of high-explosive detonations under controlled conditions. Furthermore, we examine spectral signatures and derived physical parameters following laser ablation of aluminum, graphite and laser-sparked air as they relate to those observed following detonation of high explosives and as they relate to shocked air. Laser-induced breakdown spectroscopy (LIBS) reliably correlates reactions involving atomic Al and aluminum monoxide (AlO) with respect to both emission spectra and temperatures, as compared to small- and large-scale high-explosivemore » detonations. Atomic Al and AlO resulting from laser ablation and a cited small-scale study, decay within ~10 -5 s, roughly 100 times faster than the Al and AlO decay rates (~10 -3 s) observed following the large-scale detonation of an Al-encased explosive. Temperatures and species produced in laser-sparked air are compared to those produced with laser ablated graphite in air. With graphite present, CN is dominant relative to N 2 + . Thus, in studies where the height of the ablating laser's focus was altered relative to the surface of the graphite substrate, CN concentration was found to decrease with laser focus below the graphite surface, indicating that laser intensity is a critical factor in the production of CN, via reactive nitrogen.« less

Characterization of laser-induced plasmas as a complement to high-explosive large-scale detonations

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

Kimblin, Clare; Trainham, Rusty; Capelle, Gene A.

Experimental investigations into the characteristics of laser-induced plasmas indicate that LIBS provides a relatively inexpensive and easily replicable laboratory technique to isolate and measure reactions germane to understanding aspects of high-explosive detonations under controlled conditions. Furthermore, we examine spectral signatures and derived physical parameters following laser ablation of aluminum, graphite and laser-sparked air as they relate to those observed following detonation of high explosives and as they relate to shocked air. Laser-induced breakdown spectroscopy (LIBS) reliably correlates reactions involving atomic Al and aluminum monoxide (AlO) with respect to both emission spectra and temperatures, as compared to small- and large-scale high-explosivemore » detonations. Atomic Al and AlO resulting from laser ablation and a cited small-scale study, decay within ~10 -5 s, roughly 100 times faster than the Al and AlO decay rates (~10 -3 s) observed following the large-scale detonation of an Al-encased explosive. Temperatures and species produced in laser-sparked air are compared to those produced with laser ablated graphite in air. With graphite present, CN is dominant relative to N 2 + . Thus, in studies where the height of the ablating laser's focus was altered relative to the surface of the graphite substrate, CN concentration was found to decrease with laser focus below the graphite surface, indicating that laser intensity is a critical factor in the production of CN, via reactive nitrogen.« less

Phase modulation atomic force microscope with true atomic resolution

NASA Astrophysics Data System (ADS)

Fukuma, Takeshi; Kilpatrick, Jason I.; Jarvis, Suzanne P.

2006-12-01

We have developed a dynamic force microscope (DFM) working in a novel operation mode which is referred to as phase modulation atomic force microscopy (PM-AFM). PM-AFM utilizes a fixed-frequency excitation signal to drive a cantilever, which ensures stable imaging even with occasional tip crash and adhesion to the surface. The tip-sample interaction force is detected as a change of the phase difference between the cantilever deflection and excitation signals and hence the time response is not influenced by the Q factor of the cantilever. These features make PM-AFM more suitable for high-speed imaging than existing DFM techniques such as amplitude modulation and frequency modulation atomic force microscopies. Here we present the basic principle of PM-AFM and the theoretical limit of its performance. The design of the developed PM-AFM is described and its theoretically limited noise performance is demonstrated. Finally, we demonstrate the true atomic resolution imaging capability of the developed PM-AFM by imaging atomic-scale features of mica in water.

Investigations into the mechanism of material removal and surface modification at atomic scale on stainless steel using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Ranjan, Prabhat; Balasubramaniam, R.; Jain, V. K.

2018-06-01

A molecular dynamics simulation (MDS) has been carried out to investigate the material removal phenomenon of chemo-mechanical magnetorheological finishing (CMMRF) process. To understand the role of chemical assisted mechanical abrasion in CMMRF process, material removal phenomenon is subdivided into three different stages. In the first stage, new atomic bonds viz. Fe-O-Si is created on the surface of the workpiece (stainless steel). The second stage deals with the rupture of parent bonds like Fe-Fe on the workpiece. In the final stage, removal of material from the surface in the form of dislodged debris (cluster of atoms) takes place. Effects of process parameters like abrasive particles, depth of penetration and initial surface condition on finishing force, potential energy (towards secondary phenomenon such as chemical instability of the finished surface) and material removal at atomic scale have been investigated. It was observed that the type of abrasive particle is one of the important parameters to produce atomically smooth surface. Experiments were also conducted as per the MDS to generate defect-free and sub-nanometre-level finished surface (Ra value better than 0.2 nm). The experimental results reasonably agree well with the simulation results.

Atomic-Level Sculpting of Crystalline Oxides: Toward Bulk Nanofabrication with Single Atomic Plane Precision

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

Jesse, Stephen; He, Qian; Lupini, Andrew R.

2015-10-19

We demonstrate atomic-level sculpting of 3D crystalline oxide nanostructures from metastable amorphous layer in a scanning transmission electron microscope (STEM). Strontium titanate nanostructures grow epitaxially from the crystalline substrate following the beam path. This method can be used for fabricating crystalline structures as small as 1-2 nm and the process can be observed in situ with atomic resolution. We further demonstrate fabrication of arbitrary shape structures via control of the position and scan speed of the electron beam. Combined with broad availability of the atomic resolved electron microscopy platforms, these observations suggest the feasibility of large scale implementation of bulkmore » atomic-level fabrication as a new enabling tool of nanoscience and technology, providing a bottom-up, atomic-level complement to 3D printing.« less

Single-Atom Electrocatalysts.

PubMed

Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong; Du, Dan; Lin, Yuehe

2017-11-06

Recent years have witnessed a dramatic increase in the production of sustainable and renewable energy. However, the electrochemical performances of the various systems are limited, and there is an intensive search for highly efficient electrocatalysts by more rational control over the size, shape, composition, and structure. Of particular interest are the studies on single-atom catalysts (SACs), which have sparked new interests in electrocatalysis because of their high catalytic activity, stability, selectivity, and 100 % atom utilization. In this Review, we introduce innovative syntheses and characterization techniques for SACs, with a focus on their electrochemical applications in the oxygen reduction/evolution reaction, hydrogen evolution reaction, and hydrocarbon conversion reactions for fuel cells (electrooxidation of methanol, ethanol, and formic acid). The electrocatalytic performance is further considered at an atomic level and the underlying mechanisms are discussed. The ultimate goal is the tailoring of single atoms for electrochemical applications. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Atomically Traceable Nanostructure Fabrication.

PubMed

Ballard, Josh B; Dick, Don D; McDonnell, Stephen J; Bischof, Maia; Fu, Joseph; Owen, James H G; Owen, William R; Alexander, Justin D; Jaeger, David L; Namboodiri, Pradeep; Fuchs, Ehud; Chabal, Yves J; Wallace, Robert M; Reidy, Richard; Silver, Richard M; Randall, John N; Von Ehr, James

2015-07-17

Reducing the scale of etched nanostructures below the 10 nm range eventually will require an atomic scale understanding of the entire fabrication process being used in order to maintain exquisite control over both feature size and feature density. Here, we demonstrate a method for tracking atomically resolved and controlled structures from initial template definition through final nanostructure metrology, opening up a pathway for top-down atomic control over nanofabrication. Hydrogen depassivation lithography is the first step of the nanoscale fabrication process followed by selective atomic layer deposition of up to 2.8 nm of titania to make a nanoscale etch mask. Contrast with the background is shown, indicating different mechanisms for growth on the desired patterns and on the H passivated background. The patterns are then transferred into the bulk using reactive ion etching to form 20 nm tall nanostructures with linewidths down to ~6 nm. To illustrate the limitations of this process, arrays of holes and lines are fabricated. The various nanofabrication process steps are performed at disparate locations, so process integration is discussed. Related issues are discussed including using fiducial marks for finding nanostructures on a macroscopic sample and protecting the chemically reactive patterned Si(100)-H surface against degradation due to atmospheric exposure.

Atomically Traceable Nanostructure Fabrication

PubMed Central

Ballard, Josh B.; Dick, Don D.; McDonnell, Stephen J.; Bischof, Maia; Fu, Joseph; Owen, James H. G.; Owen, William R.; Alexander, Justin D.; Jaeger, David L.; Namboodiri, Pradeep; Fuchs, Ehud; Chabal, Yves J.; Wallace, Robert M.; Reidy, Richard; Silver, Richard M.; Randall, John N.; Von Ehr, James

2015-01-01

Reducing the scale of etched nanostructures below the 10 nm range eventually will require an atomic scale understanding of the entire fabrication process being used in order to maintain exquisite control over both feature size and feature density. Here, we demonstrate a method for tracking atomically resolved and controlled structures from initial template definition through final nanostructure metrology, opening up a pathway for top-down atomic control over nanofabrication. Hydrogen depassivation lithography is the first step of the nanoscale fabrication process followed by selective atomic layer deposition of up to 2.8 nm of titania to make a nanoscale etch mask. Contrast with the background is shown, indicating different mechanisms for growth on the desired patterns and on the H passivated background. The patterns are then transferred into the bulk using reactive ion etching to form 20 nm tall nanostructures with linewidths down to ~6 nm. To illustrate the limitations of this process, arrays of holes and lines are fabricated. The various nanofabrication process steps are performed at disparate locations, so process integration is discussed. Related issues are discussed including using fiducial marks for finding nanostructures on a macroscopic sample and protecting the chemically reactive patterned Si(100)-H surface against degradation due to atmospheric exposure. PMID:26274555

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

NASA Technical Reports Server (NTRS)

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

2004-01-01

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

Local Structures of High-Entropy Alloys (HEAs) on Atomic Scales: An Overview

DOE PAGES

Diao, Haoyan; Santodonato, Louis J.; Tang, Zhi; ...

2015-08-29

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

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

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

Luo, Langli; Zou, Lianfeng; Schreiber, Daniel K.

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 changemore » of surface planes of oxide islands. These results demonstrate that surface diffusion dominates initial oxidation of Ni-Cr in these test conditions.« less

Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS/MS.

PubMed

Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige

2004-02-01

The characterization and structure of epoxy carotenoids possessing 5,6-epoxy, 5,8-epoxy and 3,6-epoxy end groups conjugated to the polyene chain were investigated using high-energy fast atom bombardment collision-induced dissociation MS/MS methods. In addition to [M - 80](+*), a characteristic fragment ion of an epoxy carotenoid, product ions resulting from the cleavage of C-C bonds in the polyene chain from the epoxy end group, such as m/z 181 (b ion) and 121 (c ion), were detected. On the other hand, diagnostic ions of m/z 286 (e-H ion) and 312 (f-H ion) were observed, not in the 5,6-epoxy or 5,8-epoxy carotenoid but in the 3,6-epoxy carotenoid. These fragmentation patterns can be used to distinguish 3,6-epoxy carotenoids from 5,6-epoxy or 5,8-epoxy carotenoids. The structure of an epoxy carotenoid, 3,6-epoxy-5,6-dihydro-7',8'-didehydro-beta,beta-carotene-5,3'-diol (8), isolated from oyster, was characterized using FAB CID-MS/MS by comparing fragmentation patterns with those of related known compounds.

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.

Atomic Bose-Hubbard Systems with Single-Particle Control

NASA Astrophysics Data System (ADS)

Preiss, Philipp Moritz

Experiments with ultracold atoms in optical lattices provide outstanding opportunities to realize exotic quantum states due to a high degree of tunability and control. In this thesis, I present experiments that extend this control from global parameters to the level of individual particles. Using a quantum gas microscope for 87Rb, we have developed a single-site addressing scheme based on digital amplitude holograms. The system self-corrects for aberrations in the imaging setup and creates arbitrary beam profiles. We are thus able to shape optical potentials on the scale of single lattice sites and control the dynamics of individual atoms. We study the role of quantum statistics and interactions in the Bose-Hubbard model on the fundamental level of two particles. Bosonic quantum statistics are apparent in the Hong-Ou-Mandel interference of massive particles, which we observe in tailored double-well potentials. These underlying statistics, in combination with tunable repulsive interactions, dominate the dynamics in single- and two-particle quantum walks. We observe highly coherent position-space Bloch oscillations, bosonic bunching in Hanbury Brown-Twiss interference and the fermionization of strongly interacting bosons. Many-body states of indistinguishable quantum particles are characterized by large-scale spatial entanglement, which is difficult to detect in itinerant systems. Here, we extend the concept of Hong-Ou-Mandel interference from individual particles to many-body states to directly quantify entanglement entropy. We perform collective measurements on two copies of a quantum state and detect entanglement entropy through many-body interference. We measure the second order Renyi entropy in small Bose-Hubbard systems and detect the buildup of spatial entanglement across the superfluid-insulator transition. Our experiments open new opportunities for the single-particle-resolved preparation and characterization of many-body quantum states.

Scanning tunneling microscopy of atomically precise graphene nanoribbons exfoliated onto H:Si(100)

NASA Astrophysics Data System (ADS)

Radocea, Adrian; Mehdi Pour, Mohammad; Vo, Timothy; Shekhirev, Mikhail; Sinitskii, Alexander; Lyding, Joseph

Atomically precise graphene nanoribbons (GNRs) are promising materials for next generation transistors due to their well-controlled bandgaps and the high thermal conductivity of graphene. The solution synthesis of graphene nanoribbons offers a pathway towards scalable manufacturing. While scanning tunneling microscopy (STM) can access size scales required for characterization, solvent residue increases experimental difficulty and precludes band-gap determination via scanning tunneling spectroscopy (STS). Our work addresses this challenge through a dry contact transfer method that cleanly transfers solution-synthesized GNRs onto H:Si(100) under UHV using a fiberglass applicator. The semiconducting silicon surface avoids problems with image charge screening enabling intrinsic bandgap measurements. We characterize the nanoribbons using STM and STS. For chevron GNRs, we find a 1.6 eV bandgap, in agreement with computational modeling, and map the electronic structure spatially with detailed spectra lines and current imaging tunneling spectroscopy. Mapping the electronic structure of graphene nanoribbons is an important step towards taking advantage of the ability to form atomically precise nanoribbons and finely tune their properties.

Three-dimensional nanoscale characterisation of materials by atom probe tomography

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

Devaraj, Arun; Perea, Daniel E.; Liu, Jia

The development of three-dimensional (3D), characterization techniques with high spatial and mass resolution is crucial for understanding and developing advanced materials for many engineering applications as well as for understanding natural materials. In recent decades, atom probe tomography (APT) which combines a point projection microscope and time-of-flight mass spectrometer has evolved to be an excellent characterization technique capable of providing 3D nanoscale characterization of materials with sub-nanometer scale spatial resolution, with equal sensitivity for all elements. This review discusses the current state as of beginning of the year 2016 of APT instrumentation, new developments in sample preparation methods, experimental proceduresmore » for different material classes, reconstruction of APT results, the current status of correlative microscopy, and application of APT for microstructural characterization in established scientific areas like structural materials as well as new applications in semiconducting nanowires, semiconductor devices, battery materials, catalyst materials, geological materials and biological materials. Finally, a brief perspective is given regarding the future of APT.« less

Surface conversion techniques for low energy neutral atom imagers

NASA Technical Reports Server (NTRS)

Quinn, J. M.

1995-01-01

This investigation has focused on development of key technology elements for low energy neutral atom imaging. More specifically, we have investigated the conversion of low energy neutral atoms to negatively charged ions upon reflection from specially prepared surfaces. This 'surface conversion' technique appears to offer a unique capability of detecting, and thus imaging, neutral atoms at energies of 0.01 - 1 keV with high enough efficiencies to make practical its application to low energy neutral atom imaging in space. Such imaging offers the opportunity to obtain the first instantaneous global maps of macroscopic plasma features and their temporal variation. Through previous in situ plasma measurements, we have a statistical picture of large scale morphology and local measurements of dynamic processes. However, with in situ techniques it is impossible to characterize or understand many of the global plasma transport and energization processes. A series of global plasma images would greatly advance our understanding of these processes and would provide the context for interpreting previous and future in situ measurements. Fast neutral atoms, created from ions that are neutralized in collisions with exospheric neutrals, offer the means for remotely imaging plasma populations. Energy and mass analysis of these neutrals provides critical information about the source plasma distribution. The flux of neutral atoms available for imaging depends upon a convolution of the ambient plasma distribution with the charge exchange cross section for the background neutral population. Some of the highest signals are at relatively low energies (well below 1 keV). This energy range also includes some of the most important plasma populations to be imaged, for example the base of the cleft ion fountain.

Electropolishing effect on roughness metrics of ground stainless steel: a length scale study

NASA Astrophysics Data System (ADS)

Nakar, Doron; Harel, David; Hirsch, Baruch

2018-03-01

Electropolishing is a widely-used electrochemical surface finishing process for metals. The electropolishing of stainless steel has vast commercial application, such as improving corrosion resistance, improving cleanness, and brightening. The surface topography characterization is performed using several techniques with different lateral resolutions and length scales, from atomic force microscopy in the nano-scale (<0.1 µm) to stylus and optical profilometry in the micro- and mesoscales (0.1 µm-1 mm). This paper presents an experimental length scale study of the surface texture of ground stainless steel followed by an electropolishing process in the micro and meso lateral scales. Both stylus and optical profilometers are used, and multiple cut-off lengths of the standard Gaussian filter are adopted. While the commonly used roughness amplitude parameters (Ra, Rq and Rz) fail to characterize electropolished textures, the root mean square slope (RΔq) is found to better describe the electropolished surfaces and to be insensitive to scale.

Fully methylated, atomically flat (111) silicon surface

NASA Astrophysics Data System (ADS)

Fidélis, A.; Ozanam, F.; Chazalviel, J.-N.

2000-01-01

The atomically flat hydrogenated (111) silicon surface has been methylated by anodization in a Grignard reagent and the surface obtained characterized by infrared spectroscopy. 100% substitution of the hydrogen atoms by methyl groups is observed. The resulting surface exhibits preserved ordering and superior chemical stability.

Characterizing Fluorocarbon Assisted Atomic Layer Etching of Si Using Cyclic Ar/C 4F 8 and Ar/CHF 3 Plasma

DOE PAGES

Metzler, Dominik; Li, Chen; Engelmann, Sebastian; ...

2016-09-08

With the increasing interest in establishing directional etching methods capable of atomic scale resolution for fabricating highly scaled electronic devices, the need for development and characterization of atomic layer etching (ALE) processes, or generally etch processes with atomic layer precision, is growing. In this work, a flux-controlled cyclic plasma process is used for etching of SiO 2 and Si at the Angstrom-level. This is based on steady-state Ar plasma, with periodic, precise injection of a fluorocarbon (FC) precursor (C 4F 8 and CHF 3), and synchronized, plasma-based Ar+ ion bombardment [D. Metzler et al., J Vac Sci Technol A 32,more » 020603 (2014), and D. Metzler et al., J Vac Sci Technol A 34, 01B101 (2016)]. For low energy Ar+ ion bombardment conditions, physical sputter rates are minimized, whereas material can be etched when FC reactants are present at the surface. This cyclic approach offers a large parameter space for process optimization. Etch depth per cycle, removal rates, and self-limitation of removal, along with material dependence of these aspects, were examined as a function of FC surface coverage, ion energy, and etch step length using in situ real time ellipsometry. The deposited FC thickness per cycle is found to have a strong impact on etch depth per cycle of SiO 2 and Si, but is limited with regard to control over material etching selectivity. Ion energy over the 20 to 30 eV range strongly impacts material selectivity. The choice of precursor can have a significant impact on the surface chemistry and chemically enhanced etching. CHF 3 has a lower FC deposition yield for both SiO 2 and Si, and also exhibits a strong substrate dependence of FC deposition yield, in contrast to C4F 8. The thickness of deposited FC layers using CHF 3 is found to be greater for Si than for SiO 2. X-ray photoelectron spectroscopy was used to study surface chemistry. When thicker FC films of 11 Å are employed, strong changes of FC film chemistry during a

Characterizing fluorocarbon assisted atomic layer etching of Si using cyclic Ar/C4F8 and Ar/CHF3 plasma

NASA Astrophysics Data System (ADS)

Metzler, Dominik; Li, Chen; Engelmann, Sebastian; Bruce, Robert L.; Joseph, Eric A.; Oehrlein, Gottlieb S.

2017-02-01

With the increasing interest in establishing directional etching methods capable of atomic scale resolution for fabricating highly scaled electronic devices, the need for development and characterization of atomic layer etching processes, or generally etch processes with atomic layer precision, is growing. In this work, a flux-controlled cyclic plasma process is used for etching of SiO2 and Si at the Angstrom-level. This is based on steady-state Ar plasma, with periodic, precise injection of a fluorocarbon (FC) precursor (C4F8 and CHF3) and synchronized, plasma-based Ar+ ion bombardment [D. Metzler et al., J. Vac. Sci. Technol., A 32, 020603 (2014) and D. Metzler et al., J. Vac. Sci. Technol., A 34, 01B101 (2016)]. For low energy Ar+ ion bombardment conditions, physical sputter rates are minimized, whereas material can be etched when FC reactants are present at the surface. This cyclic approach offers a large parameter space for process optimization. Etch depth per cycle, removal rates, and self-limitation of removal, along with material dependence of these aspects, were examined as a function of FC surface coverage, ion energy, and etch step length using in situ real time ellipsometry. The deposited FC thickness per cycle is found to have a strong impact on etch depth per cycle of SiO2 and Si but is limited with regard to control over material etching selectivity. Ion energy over the 20-30 eV range strongly impacts material selectivity. The choice of precursor can have a significant impact on the surface chemistry and chemically enhanced etching. CHF3 has a lower FC deposition yield for both SiO2 and Si and also exhibits a strong substrate dependence of FC deposition yield, in contrast to C4F8. The thickness of deposited FC layers using CHF3 is found to be greater for Si than for SiO2. X-ray photoelectron spectroscopy was used to study surface chemistry. When thicker FC films of 11 Å are employed, strong changes of FC film chemistry during a cycle are seen

Characterization of atomic-layer MoS2 synthesized using a hot filament chemical vapor deposition method

NASA Astrophysics Data System (ADS)

Ying-Zi, Peng; Yang, Song; Xiao-Qiang, Xie; Yuan, Li; Zheng-Hong, Qian; Ru, Bai

2016-05-01

Atomic-layer MoS2 ultrathin films are synthesized using a hot filament chemical vapor deposition method. A combination of atomic force microscopy (AFM), x-ray diffraction (XRD), high-resolution transition electron microscopy (HRTEM), photoluminescence (PL), and x-ray photoelectron spectroscopy (XPS) characterization methods is applied to investigate the crystal structures, valence states, and compositions of the ultrathin film areas. The nucleation particles show irregular morphology, while for a larger size somewhere, the films are granular and the grains have a triangle shape. The films grow in a preferred orientation (002). The HRTEM images present the graphene-like structure of stacked layers with low density of stacking fault, and the interlayer distance of plane is measured to be about 0.63 nm. It shows a clear quasi-honeycomb-like structure and 6-fold coordination symmetry. Room-temperature PL spectra for the atomic layer MoS2 under the condition of right and left circular light show that for both cases, the A1 and B1 direct excitonic transitions can be observed. In the meantime, valley polarization resolved PL spectra are obtained. XPS measurements provide high-purity samples aside from some contaminations from the air, and confirm the presence of pure MoS2. The stoichiometric mole ratio of S/Mo is about 2.0-2.1, suggesting that sulfur is abundant rather than deficient in the atomic layer MoS2 under our experimental conditions. Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant Nos. LY16F040003 and LY16A040007) and the National Natural Science Foundation of China (Grant Nos. 51401069 and 11574067).

Atomic-Level Sculpting of Crystalline Oxides: Toward Bulk Nanofabrication with Single Atomic Plane Precision.

PubMed

Jesse, Stephen; He, Qian; Lupini, Andrew R; Leonard, Donovan N; Oxley, Mark P; Ovchinnikov, Oleg; Unocic, Raymond R; Tselev, Alexander; Fuentes-Cabrera, Miguel; Sumpter, Bobby G; Pennycook, Stephen J; Kalinin, Sergei V; Borisevich, Albina Y

2015-11-25

The atomic-level sculpting of 3D crystalline oxide nanostructures from metastable amorphous films in a scanning transmission electron microscope (STEM) is demonstrated. Strontium titanate nanostructures grow epitaxially from the crystalline substrate following the beam path. This method can be used for fabricating crystalline structures as small as 1-2 nm and the process can be observed in situ with atomic resolution. The fabrication of arbitrary shape structures via control of the position and scan speed of the electron beam is further demonstrated. Combined with broad availability of the atomic resolved electron microscopy platforms, these observations suggest the feasibility of large scale implementation of bulk atomic-level fabrication as a new enabling tool of nanoscience and technology, providing a bottom-up, atomic-level complement to 3D printing. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Total Born approximation cross sections for single electron loss by atoms and ions colliding with atoms

NASA Technical Reports Server (NTRS)

Rule, D. W.

1977-01-01

The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.

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.

Atomic-Scale Origin of Long-Term Stability and High Performance of p-GaN Nanowire Arrays for Photocatalytic Overall Pure Water Splitting.

PubMed

Kibria, Md Golam; Qiao, Ruimin; Yang, Wanli; Boukahil, Idris; Kong, Xianghua; Chowdhury, Faqrul Alam; Trudeau, Michel L; Ji, Wei; Guo, Hong; Himpsel, F J; Vayssieres, Lionel; Mi, Zetian

2016-10-01

The atomic-scale origin of the unusually high performance and long-term stability of wurtzite p-GaN oriented nanowire arrays is revealed. Nitrogen termination of both the polar (0001¯) top face and the nonpolar (101¯0) side faces of the nanowires is essential for long-term stability and high efficiency. Such a distinct atomic configuration ensures not only stability against (photo) oxidation in air and in water/electrolyte but, as importantly, also provides the necessary overall reverse crystal polarization needed for efficient hole extraction in p-GaN. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Toward topology-based characterization of small-scale mixing in compressible turbulence

NASA Astrophysics Data System (ADS)

Suman, Sawan; Girimaji, Sharath

2011-11-01

Turbulent mixing rate at small scales of motion (molecular mixing) is governed by the steepness of the scalar-gradient field which in turn is dependent upon the prevailing velocity gradients. Thus motivated, we propose a velocity-gradient topology-based approach for characterizing small-scale mixing in compressible turbulence. We define a mixing efficiency metric that is dependent upon the topology of the solenoidal and dilatational deformation rates of a fluid element. The mixing characteristics of solenoidal and dilatational velocity fluctuations are clearly delineated. We validate this new approach by employing mixing data from direct numerical simulations (DNS) of compressible decaying turbulence with passive scalar. For each velocity-gradient topology, we compare the mixing efficiency predicted by the topology-based model with the corresponding conditional scalar variance obtained from DNS. The new mixing metric accurately distinguishes good and poor mixing topologies and indeed reasonably captures the numerical values. The results clearly demonstrate the viability of the proposed approach for characterizing and predicting mixing in compressible flows.

Ion-Atom Cold Collisions and Atomic Clocks

NASA Technical Reports Server (NTRS)

Prestage, John D.; Maleki, Lute; Tjoelker, Robert L.

1997-01-01

, exploited as a useful tool at room temperature and higher, are greatly enhanced at low energy. For example, collisional spin transfer from one species of polarized atoms to another has long been a useful method for polarizing a sample of atoms where no other means was available. Because optical pumping cannot be used to polarize the nuclear spin of Xe-129 or He-3 (for use in nmr imaging of the lungs), the nuclear spins are polarized via collisions with an optically pumped Rb vapor in a cell containing both gases. In another case, a spin polarized thermal Cs beam was used to polarize the hyperfine states of trapped He(+)-3 ions in order to measure their hyperfine clock transition frequency. The absence of an x-ray light source to optically pump the ground state of the He(+)-3 ion necessitated this alternative state preparation. Similarly, Cd(+) and Sr(+) ions were spin-oriented via collisions in a cell with optically pumped Rb vapor. Resonant RF spin changing transitions in the ground state of the ions were detected by changes in the Rb resonance light absorption. Because cold collision spin exchange rates scale with temperature as T(sup -1/2) this technique is expected to be a far more powerful tool than the room temperature counterpart. This factor of 100 or more enhancement in spin exchange reaction rates at low temperatures is the basis for a novel trapped ion clock where laser cooled neutrals will cool, state select and monitor the ion clock transition. The advantage over conventional direct laser cooling of trapped ions is that the very expensive and cumbersome UV laser light sources, required to excite the ionic cooling transition, are effectively replaced by simple diode lasers.

Atomically precise edge chlorination of nanographenes and its application in graphene nanoribbons

PubMed Central

Tan, Yuan-Zhi; Yang, Bo; Parvez, Khaled; Narita, Akimitsu; Osella, Silvio; Beljonne, David; Feng, Xinliang; Müllen, Klaus

2013-01-01

Chemical functionalization is one of the most powerful and widely used strategies to control the properties of nanomaterials, particularly in the field of graphene. However, the ill-defined structure of the present functionalized graphene inhibits atomically precise structural characterization and structure-correlated property modulation. Here we present a general edge chlorination protocol for atomically precise functionalization of nanographenes at different scales from 1.2 to 3.4 nm and its application in graphene nanoribbons. The well-defined edge chlorination is unambiguously confirmed by X-ray single-crystal analysis, which also discloses the characteristic non-planar molecular shape and detailed bond lengths of chlorinated nanographenes. Chlorinated nanographenes and graphene nanoribbons manifest enhanced solution processability associated with decreases in the optical band gap and frontier molecular orbital energy levels, exemplifying the structure-correlated property modulation by precise edge chlorination. PMID:24212200

Silicon Carbide Epitaxial Films Studied by Atomic Force Microscopy

NASA Technical Reports Server (NTRS)

1996-01-01

Silicon carbide (SiC) holds great potential as an electronic material because of its wide band gap energy, high breakdown electric field, thermal stability, and resistance to radiation damage. Possible aerospace applications of high-temperature, high-power, or high-radiation SiC electronic devices include sensors, control electronics, and power electronics that can operate at temperatures up to 600 C and beyond. Commercially available SiC devices now include blue light-emitting diodes (LED's) and high-voltage diodes for operation up to 350 C, with other devices under development. At present, morphological defects in epitaxially grown SiC films limit their use in device applications. Research geared toward reducing the number of structural inhomogeneities can benefit from an understanding of the type and nature of problems that cause defects. The Atomic Force Microscope (AFM) has proven to be a useful tool in characterizing defects present on the surface of SiC epitaxial films. The in-house High-Temperature Integrated Electronics and Sensors (HTIES) Program at the NASA Lewis Research Center not only extended the dopant concentration range achievable in epitaxial SiC films, but it reduced the concentration of some types of defects. Advanced structural characterization using the AFM was warranted to identify the type and structure of the remaining film defects and morphological inhomogeneities. The AFM can give quantitative information on surface topography down to molecular scales. Acquired, in part, in support of the Advanced High Temperature Engine Materials Technology Program (HITEMP), the AFM had been used previously to detect partial fiber debonding in composite material cross sections. Atomic force microscopy examination of epitaxial SiC film surfaces revealed molecular-scale details of some unwanted surface features. Growth pits propagating from defects in the substrate, and hillocks due, presumably, to existing screw dislocations in the substrates, were

Determining the location and nearest neighbours of aluminium in zeolites with atom probe tomography

DOE PAGES

Perea, Daniel E.; Arslan, Ilke; Liu, Jia; ...

2015-07-02

Zeolite catalysis is determined by a combination of pore architecture and Brønsted acidity. As Brønsted acid sites are formed by the substitution of AlO4 for SiO4 tetrahedra, it is of utmost importance to have information on the number as well as the location and neighbouring sites of framework aluminium. Unfortunately, such detailed information has not yet been obtained, mainly due to the lack of suitable characterization methods. Here we report, using the powerful atomic-scale analysis technique known as atom probe tomography, the quantitative spatial distribution of individual aluminium atoms, including their three-dimensional extent of segregation. Ultimately, using a nearest-neighbour statisticalmore » analysis, we precisely determine the short-range distribution of aluminium over the different T-sites and determine the most probable Al–Al neighbouring distance within parent and steamed ZSM-5 crystals, as well as assess the long-range redistribution of aluminium upon zeolite steaming.« less

Determining the location and nearest neighbours of aluminium in zeolites with atom probe tomography

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

Perea, Daniel E.; Arslan, Ilke; Liu, Jia

Zeolite catalysis is determined by a combination of pore architecture and Brønsted acidity. As Brønsted acid sites are formed by the substitution of AlO4 for SiO4 tetrahedra, it is of utmost importance to have information on the number as well as the location and neighbouring sites of framework aluminium. Unfortunately, such detailed information has not yet been obtained, mainly due to the lack of suitable characterization methods. Here we report, using the powerful atomic-scale analysis technique known as atom probe tomography, the quantitative spatial distribution of individual aluminium atoms, including their three-dimensional extent of segregation. Ultimately, using a nearest-neighbour statisticalmore » analysis, we precisely determine the short-range distribution of aluminium over the different T-sites and determine the most probable Al–Al neighbouring distance within parent and steamed ZSM-5 crystals, as well as assess the long-range redistribution of aluminium upon zeolite steaming.« less

Scaling law analysis of paraffin thin films on different surfaces

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

Dotto, M. E. R.; Camargo, S. S. Jr.

2010-01-15

The dynamics of paraffin deposit formation on different surfaces was analyzed based on scaling laws. Carbon-based films were deposited onto silicon (Si) and stainless steel substrates from methane (CH{sub 4}) gas using radio frequency plasma enhanced chemical vapor deposition. The different substrates were characterized with respect to their surface energy by contact angle measurements, surface roughness, and morphology. Paraffin thin films were obtained by the casting technique and were subsequently characterized by an atomic force microscope in noncontact mode. The results indicate that the morphology of paraffin deposits is strongly influenced by substrates used. Scaling laws analysis for coated substratesmore » present two distinct dynamics: a local roughness exponent ({alpha}{sub local}) associated to short-range surface correlations and a global roughness exponent ({alpha}{sub global}) associated to long-range surface correlations. The local dynamics is described by the Wolf-Villain model, and a global dynamics is described by the Kardar-Parisi-Zhang model. A local correlation length (L{sub local}) defines the transition between the local and global dynamics with L{sub local} approximately 700 nm in accordance with the spacing of planes measured from atomic force micrographs. For uncoated substrates, the growth dynamics is related to Edwards-Wilkinson model.« less

Large-angle illumination STEM: Toward three-dimensional atom-by-atom imaging

DOE PAGES

Ishikawa, Ryo; Lupini, Andrew R.; Hinuma, Yoyo; ...

2014-11-26

To completely understand and control materials and their properties, it is of critical importance to determine their atomic structures in all three dimensions. Recent revolutionary advances in electron optics – the inventions of geometric and chromatic aberration correctors as well as electron source monochromators – have provided fertile ground for performing optical depth sectioning at atomic-scale dimensions. In this study we theoretically demonstrate the imaging of top/sub-surface atomic structures and identify the depth of single dopants, single vacancies and the other point defects within materials by large-angle illumination scanning transmission electron microscopy (LAI-STEM). The proposed method also allows us tomore » measure specimen properties such as thickness or three-dimensional surface morphology using observations from a single crystallographic orientation.« less

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an

Atomic Scale Analysis of the Enhanced Electro- and Photo-Catalytic Activity in High-Index Faceted Porous NiO Nanowires

NASA Astrophysics Data System (ADS)

Shen, Meng; Han, Ali; Wang, Xijun; Ro, Yun Goo; Kargar, Alireza; Lin, Yue; Guo, Hua; Du, Pingwu; Jiang, Jun; Zhang, Jingyu; Dayeh, Shadi A.; Xiang, Bin

2015-02-01

Catalysts play a significant role in clean renewable hydrogen fuel generation through water splitting reaction as the surface of most semiconductors proper for water splitting has poor performance for hydrogen gas evolution. The catalytic performance strongly depends on the atomic arrangement at the surface, which necessitates the correlation of the surface structure to the catalytic activity in well-controlled catalyst surfaces. Herein, we report a novel catalytic performance of simple-synthesized porous NiO nanowires (NWs) as catalyst/co-catalyst for the hydrogen evolution reaction (HER). The correlation of catalytic activity and atomic/surface structure is investigated by detailed high resolution transmission electron microscopy (HRTEM) exhibiting a strong dependence of NiO NW photo- and electrocatalytic HER performance on the density of exposed high-index-facet (HIF) atoms, which corroborates with theoretical calculations. Significantly, the optimized porous NiO NWs offer long-term electrocatalytic stability of over one day and 45 times higher photocatalytic hydrogen production compared to commercial NiO nanoparticles. Our results open new perspectives in the search for the development of structurally stable and chemically active semiconductor-based catalysts for cost-effective and efficient hydrogen fuel production at large scale.

Probing Electronic States of Magnetic Semiconductors Using Atomic Scale Microscopy & Spectroscopy

DTIC Science & Technology

2013-12-01

the metal- insulator transition, a feature that has long been predicted theoretically. We showed that a similar picture is at play in magnetic doping of... magnetic atoms on the surface of a superconductor can be used as a versatile platform for creating a topological superconductor . These initial...topological superconductivity and Majorana fermions in a chain of magnetic atoms on the surface of a superconductor Students and postdocs supported

Characterization of fiber-forming peptides and proteins by means of atomic force microscopy.

PubMed

Creasey, Rhiannon G; Gibson, Christopher T; Voelcker, Nicolas H

2012-05-01

The atomic force microscope (AFM) is widely used in biological sciences due to its ability to perform imaging experiments at high resolution in a physiological environment, without special sample preparation such as fixation or staining. AFM is unique, in that it allows single molecule information of mechanical properties and molecular recognition to be gathered. This review sets out to identify methodological applications of AFM for characterization of fiber-forming proteins and peptides. The basics of AFM operation are detailed, with in-depth information for any life scientist to get a grasp on AFM capabilities. It also briefly describes antibody recognition imaging and mapping of nanomechanical properties on biological samples. Subsequently, examples of AFM application to fiber-forming natural proteins, and fiber-forming synthetic peptides are given. Here, AFM is used primarily for structural characterization of fibers in combination with other techniques, such as circular dichroism and fluorescence spectroscopy. More recent developments in antibody recognition imaging to identify constituents of protein fibers formed in human disease are explored. This review, as a whole, seeks to encourage the life scientists dealing with protein aggregation phenomena to consider AFM as a part of their research toolkit, by highlighting the manifold capabilities of this technique.

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

PubMed Central

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

2010-01-01

The magnetomechanical properties of ferromagnetic shape memory alloy Ni–Mn–Ga single crystals depend strongly on the twin microstructure, which can be modified through thermomagnetomechanical training. Atomic force microscopy (AFM) and magnetic force microscopy (MFM) were used to characterize the evolution of twin microstructures during thermomechanical training of a Ni–Mn–Ga single crystal. Experiments were performed in the martensite phase at 25 °C and in the austenite phase at 55 °C. Two distinct twinning surface reliefs were observed at room temperature. At elevated temperature (55 °C), the surface relief of one twinning mode disappeared while the other relief remained unchanged. When cooled back to 25 °C, the twin surface relief recovered. The relief persisting at elevated temperature specifies the positions of twin boundaries that were present when the sample was polished prior to surface characterization. AFM and MFM following thermomechanical treatment provide a nondestructive method to identify the crystallographic orientation of each twin and of each twin boundary plane. Temperature dependent AFM and MFM experiments reveal the twinning history thereby establishing the technique as a unique predictive tool for revealing the path of the martensitic and reverse transformations of magnetic shape memory alloys. PMID:20589105

Atomically Thin Femtojoule Memristive Device

DOE PAGES

Zhao, Huan; Dong, Zhipeng; Tian, He; ...

2017-10-25

The morphology and dimension of the conductive filament formed in a memristive device are strongly influenced by the thickness of its switching medium layer. Aggressive scaling of this active layer thickness is critical toward reducing the operating current, voltage, and energy consumption in filamentary-type memristors. Previously, the thickness of this filament layer has been limited to above a few nanometers due to processing constraints, making it challenging to further suppress the on-state current and the switching voltage. In this paper, the formation of conductive filaments in a material medium with sub-nanometer thickness formed through the oxidation of atomically thin two-dimensionalmore » boron nitride is studied. The resulting memristive device exhibits sub-nanometer filamentary switching with sub-pA operation current and femtojoule per bit energy consumption. Furthermore, by confining the filament to the atomic scale, current switching characteristics are observed that are distinct from that in thicker medium due to the profoundly different atomic kinetics. The filament morphology in such an aggressively scaled memristive device is also theoretically explored. Finally, these ultralow energy devices are promising for realizing femtojoule and sub-femtojoule electronic computation, which can be attractive for applications in a wide range of electronics systems that desire ultralow power operation.« less

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

DOE PAGES

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

2016-12-16

We present a study of the diffusion of krypton in UO 2 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 UO 2 are then calculated by combining this data with diffusion models accounting for the concentration of vacancies and themore » 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 μ O or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hypostoichiometric UO 2, migration is assisted by the bound Schottky defect and the charged uranium vacancy, V U 4–. Around stoichiometry, migration assisted by the charged uranium–oxygen divacancy (V UO 2–) and V U 4– is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two V U 4– dominates. Kr migration is enhanced at higher μ O, and in this regime, the activation energy will be between 4.09 and 0.73 eV depending on nonstoichiometry. The experimental values available are in the latter interval. Since it is very probable that these values were obtained for at least slightly hyperstoichiometric samples, our activation energies are consistent with the experimental data, even if further experiments with precisely controlled stoichiometry are needed to confirm these results. Finally, the mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe.« less

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 Cu 40Zr 51Al 9 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 T x ~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 (T m ~ 900K),more » and the crossover temperature is roughly twice of the glass-transition temperature (T g). Below T x, 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 T x 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

Atomic-scale distortion of optically activated Sm dopants identified with site-selective X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Ishii, Masashi; Crowe, Iain F.; Halsall, Matthew P.; Hamilton, Bruce; Hu, Yongfeng; Sham, Tsun-Kong; Harako, Susumu; Zhao, Xin-Wei; Komuro, Shuji

2013-10-01

The local structure of luminescent Sm dopants was investigated using an X-ray absorption fine-structure technique with X-ray-excited optical luminescence. Because this technique evaluates X-ray absorption from luminescence, only optically active sites are analyzed. The Sm L3 near-edge spectrum contains split 5d states and a shake-up transition that are specific to luminescent Sm. Theoretical calculations using cluster models identified an atomic-scale distortion that can reproduce the split 5d states. The model with C4v local symmetry and compressive bond length of Sm-O of a six-fold oxygen (SmO6) cluster is most consistent with the experimental results.

HAADF-STEM atom counting in atom probe tomography specimens: Towards quantitative correlative microscopy.

PubMed

Lefebvre, W; Hernandez-Maldonado, D; Moyon, F; Cuvilly, F; Vaudolon, C; Shinde, D; Vurpillot, F

2015-12-01

The geometry of atom probe tomography tips strongly differs from standard scanning transmission electron microscopy foils. Whereas the later are rather flat and thin (<20 nm), tips display a curved surface and a significantly larger thickness. As far as a correlative approach aims at analysing the same specimen by both techniques, it is mandatory to explore the limits and advantages imposed by the particular geometry of atom probe tomography specimens. Based on simulations (electron probe propagation and image simulations), the possibility to apply quantitative high angle annular dark field scanning transmission electron microscopy to of atom probe tomography specimens has been tested. The influence of electron probe convergence and the benefice of deconvolution of electron probe point spread function electron have been established. Atom counting in atom probe tomography specimens is for the first time reported in this present work. It is demonstrated that, based on single projections of high angle annular dark field imaging, significant quantitative information can be used as additional input for refining the data obtained by correlative analysis of the specimen in APT, therefore opening new perspectives in the field of atomic scale tomography. Copyright © 2015 Elsevier B.V. All rights reserved.

An all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical forcefields.

PubMed

Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N

2009-05-01

Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function.

An All-atom Structure-Based Potential for Proteins: Bridging Minimal Models with All-atom Empirical Forcefields

PubMed Central

Whitford, Paul C.; Noel, Jeffrey K.; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y.; Onuchic, José N.

2012-01-01

Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Gō) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a Cα structure-based model and an all-atom empirical forcefield. Key findings include 1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature 2) folding mechanisms are robust to variations of the energetic parameters 3) protein folding free energy barriers can be manipulated through parametric modifications 4) the global folding mechanisms in a Cα model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model 5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Since this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function. PMID:18837035

Thickness scaling of atomic-layer-deposited HfO2 films and their application to wafer-scale graphene tunnelling transistors

PubMed Central

Jeong, Seong-Jun; Gu, Yeahyun; Heo, Jinseong; Yang, Jaehyun; Lee, Chang-Seok; Lee, Min-Hyun; Lee, Yunseong; Kim, Hyoungsub; Park, Seongjun; Hwang, Sungwoo

2016-01-01

The downscaling of the capacitance equivalent oxide thickness (CET) of a gate dielectric film with a high dielectric constant, such as atomic layer deposited (ALD) HfO2, is a fundamental challenge in achieving high-performance graphene-based transistors with a low gate leakage current. Here, we assess the application of various surface modification methods on monolayer graphene sheets grown by chemical vapour deposition to obtain a uniform and pinhole-free ALD HfO2 film with a substantially small CET at a wafer scale. The effects of various surface modifications, such as N-methyl-2-pyrrolidone treatment and introduction of sputtered ZnO and e-beam-evaporated Hf seed layers on monolayer graphene, and the subsequent HfO2 film formation under identical ALD process parameters were systematically evaluated. The nucleation layer provided by the Hf seed layer (which transforms to the HfO2 layer during ALD) resulted in the uniform and conformal deposition of the HfO2 film without damaging the graphene, which is suitable for downscaling the CET. After verifying the feasibility of scaling down the HfO2 thickness to achieve a CET of ~1.5 nm from an array of top-gated metal-oxide-graphene field-effect transistors, we fabricated graphene heterojunction tunnelling transistors with a record-low subthreshold swing value of <60 mV/dec on an 8″ glass wafer. PMID:26861833

Application Of Positron Beams For The Characterization Of Nano-scale Pores In Thin Films

NASA Astrophysics Data System (ADS)

Hirata, K.; Ito, K.; Kobayashi, Y.; Suzuki, R.; Ohdaira, T.; Eijt, S. W. H.; Schut, H.; van Veen, A.

2003-08-01

We applied three positron annihilation techniques, positron 3γ-annihilation spectroscopy, positron annihilation lifetime spectroscopy, and angular correlation of annihilation radiation, to the characterization of nano-scale pores in thin films by combining them with variable-energy positron beams. Characterization of pores in thin films is an important part of the research on various thin films of industrial importance. The results of our recent studies on pore characterization of thin films by positron beams will be reported here.

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

PubMed

Rogers, T Ryan; Wang, Feng

2017-10-28

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

Phonon interference control of atomic-scale metamirrors, meta-absorbers, and heat transfer through crystal interfaces

NASA Astrophysics Data System (ADS)

Kosevich, Yu. A.; Potyomina, L. G.; Darinskii, A. N.; Strelnikov, I. A.

2018-03-01

The paper theoretically studies the possibility of using the effects of phonon interference between paths through different interatomic bonds for the control of phonon heat transfer through internal crystal interfaces and for the design of phonon metamirrors and meta-absorbers. These metamirrors and meta-absorbers are considered to be defect nanolayers of atomic-scale thicknesses embedded in a crystal. Several analytically solvable three-dimensional lattice-dynamics models of the phonon metamirrors and meta-absorbers at the internal crystal planes are described. It is shown that due to destructive interference in the two or more phonon paths, the internal crystal planes, fully or partially filled with weakly bound or heavy-isotope defect atoms, can completely reflect or completely absorb phonons at the transmission antiresonances, whose wavelengths are larger than the effective thickness of the metamirror or meta-absorber. Due to cooperative superradiant effect, the spectral widths of the two-path interference antiresonances for the plane waves are given by the square of partial filling fraction in the defect crystal plane. Our analysis reveals that the presence of two or more phonon paths plays the dominant role in the emergence of the transmission antiresonances in phonon scattering at the defect crystal planes and in reduction of the thermal interface conductance in comparison with the Fano-resonance concept. We study analytically phonon transmission through internal crystal plane in a model cubic lattice of Si-like atoms, partially filled with Ge-like defect atoms. Such a plane can serve as interference phonon metamirror with the transmission antiresonances in the vicinities of eigenmode frequencies of Ge-like defect atoms in the terahertz frequency range. We predict the extraordinary phonon transmission induced by the two-path constructive interference of the lattice waves in resonance with the vibrations of rare host atoms, periodically distributed in the

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).

Ultralow nanoscale wear through atom-by-atom attrition in silicon-containing diamond-like carbon

NASA Astrophysics Data System (ADS)

Bhaskaran, Harish; Gotsmann, Bernd; Sebastian, Abu; Drechsler, Ute; Lantz, Mark A.; Despont, Michel; Jaroenapibal, Papot; Carpick, Robert W.; Chen, Yun; Sridharan, Kumar

2010-03-01

Understanding friction and wear at the nanoscale is important for many applications that involve nanoscale components sliding on a surface, such as nanolithography, nanometrology and nanomanufacturing. Defects, cracks and other phenomena that influence material strength and wear at macroscopic scales are less important at the nanoscale, which is why nanowires can, for example, show higher strengths than bulk samples. The contact area between the materials must also be described differently at the nanoscale. Diamond-like carbon is routinely used as a surface coating in applications that require low friction and wear because it is resistant to wear at the macroscale, but there has been considerable debate about the wear mechanisms of diamond-like carbon at the nanoscale because it is difficult to fabricate diamond-like carbon structures with nanoscale fidelity. Here, we demonstrate the batch fabrication of ultrasharp diamond-like carbon tips that contain significant amounts of silicon on silicon microcantilevers for use in atomic force microscopy. This material is known to possess low friction in humid conditions, and we find that, at the nanoscale, it is three orders of magnitude more wear-resistant than silicon under ambient conditions. A wear rate of one atom per micrometre of sliding on SiO2 is demonstrated. We find that the classical wear law of Archard does not hold at the nanoscale; instead, atom-by-atom attrition dominates the wear mechanisms at these length scales. We estimate that the effective energy barrier for the removal of a single atom is ~1 eV, with an effective activation volume of ~1 × 10-28 m.

Catalysis on Single Supported Atoms

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

DeBusk, Melanie Moses; Narula, Chaitanya Kumar

2015-01-01

The highly successful application of supported metals as heterogeneous catalysts in automotive catalysts, fuel cells, and other multitudes of industrial processes have led to extensive efforts to understand catalyst behavior at the nano-scale. Recent discovery of simple wet methods to prepare single supported atoms, the smallest nano-catalyst, has allowed for experimental validation of catalytic activity of a variety of catalysts and potential for large scale production for such catalysts for industrial processes. In this chapter, we summarize the synthetic and structural aspects of single supported atoms. We also present proposed mechanisms for the activity of single supported catalysts where conventionalmore » mechanisms cannot operate due to lack of M-M bonds in the catalysts.« less

Atomic scale study of surface orientations and energies of Ti 2 O 3 crystals

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

Gu, Meng; Wang, Zhiguo; Wang, Chongmin

2017-10-30

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern the chemical behavior of the particle. The surface atomistic structure and termination of the Ti2O3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combining with density functional theory (DFT) calculations. STEM imaging reveals that the Ti2O3 crystal are most often faceted along (001), (012), (-114) and (1-20) planes. DFT calculation indicates that the (012) surface with TiO-termination have the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces inmore » Ti2O3 nanocrystals. These observations provide insights for exploring the interfacial process involving Ti2O3 nanoparticles.« less

Effects of Stone-Wales and vacancy defects in atomic-scale friction on defective graphite

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

Sun, Xiao-Yu; Key Laboratory of Hubei Province for Water Jet Theory and New Technology, Wuhan University, Wuhan 430072; Wu, RunNi

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 decreasemore » 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.« less

Atomic scale study of surface orientations and energies of Ti 2O 3 crystals

DOE PAGES

Gu, Meng; Wang, Zhiguo; Wang, Chongmin; ...

2017-11-01

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern their chemical behavior. In this paper, the surface atomistic structure and termination of Ti 2O 3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) calculations. STEM imaging reveals that the Ti 2O 3 crystals are most often faceted along (001), (012), (-114), and (1–20) planes. The DFT calculation indicates that the (012) surface with TiO-termination has the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stablemore » and prevalent surfaces in Ti 2O 3 nanocrystals. Finally, these observations provide insights for exploring the interfacial process involving Ti 2O 3 nanoparticles.« less

Absolute fragmentation cross sections in atom-molecule collisions: Scaling laws for non-statistical fragmentation of polycyclic aromatic hydrocarbon molecules

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

Chen, T.; Gatchell, M.; Stockett, M. H.

2014-06-14

We present scaling laws for absolute cross sections for non-statistical fragmentation in collisions between Polycyclic Aromatic Hydrocarbons (PAH/PAH{sup +}) and hydrogen or helium atoms with kinetic energies ranging from 50 eV to 10 keV. Further, we calculate the total fragmentation cross sections (including statistical fragmentation) for 110 eV PAH/PAH{sup +} + He collisions, and show that they compare well with experimental results. We demonstrate that non-statistical fragmentation becomes dominant for large PAHs and that it yields highly reactive fragments forming strong covalent bonds with atoms (H and N) and molecules (C{sub 6}H{sub 5}). Thus nonstatistical fragmentation may be an effectivemore » initial step in the formation of, e.g., Polycyclic Aromatic Nitrogen Heterocycles (PANHs). This relates to recent discussions on the evolution of PAHNs in space and the reactivities of defect graphene structures.« less

Analysis of Fuel Injection and Atomization of a Hybrid Air-Blast Atomizer.

NASA Astrophysics Data System (ADS)

Ma, Peter; Esclape, Lucas; Buschhagen, Timo; Naik, Sameer; Gore, Jay; Lucht, Robert; Ihme, Matthias

2015-11-01

Fuel injection and atomization are of direct importance to the design of injector systems in aviation gas turbine engines. Primary and secondary breakup processes have significant influence on the drop-size distribution, fuel deposition, and flame stabilization, thereby directly affecting fuel conversion, combustion stability, and emission formation. The lack of predictive modeling capabilities for the reliable characterization of primary and secondary breakup mechanisms is still one of the main issues in improving injector systems. In this study, an unstructured Volume-of-Fluid method was used in conjunction with a Lagrangian-spray framework to conduct high-fidelity simulations of the breakup and atomization processes in a realistic gas turbine hybrid air blast atomizer. Results for injection with JP-8 aviation fuel are presented and compared to available experimental data. Financial support through the FAA National Jet Fuel Combustion Program is gratefully acknowledged.

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

Consequences of atomic layer etching on wafer scale uniformity in inductively coupled plasmas

NASA Astrophysics Data System (ADS)

Huard, Chad M.; Lanham, Steven J.; Kushner, Mark J.

2018-04-01

Atomic layer etching (ALE) typically divides the etching process into two self-limited reactions. One reaction passivates a single layer of material while the second preferentially removes the passivated layer. As such, under ideal conditions the wafer scale uniformity of ALE should be independent of the uniformity of the reactant fluxes onto the wafers, provided all surface reactions are saturated. The passivation and etch steps should individually asymptotically saturate after a characteristic fluence of reactants has been delivered to each site. In this paper, results from a computational investigation are discussed regarding the uniformity of ALE of Si in Cl2 containing inductively coupled plasmas when the reactant fluxes are both non-uniform and non-ideal. In the parameter space investigated for inductively coupled plasmas, the local etch rate for continuous processing was proportional to the ion flux. When operated with saturated conditions (that is, both ALE steps are allowed to self-terminate), the ALE process is less sensitive to non-uniformities in the incoming ion flux than continuous etching. Operating ALE in a sub-saturation regime resulted in less uniform etching. It was also found that ALE processing with saturated steps requires a larger total ion fluence than continuous etching to achieve the same etch depth. This condition may result in increased resist erosion and/or damage to stopping layers using ALE. While these results demonstrate that ALE provides increased etch depth uniformity, they do not show an improved critical dimension uniformity in all cases. These possible limitations to ALE processing, as well as increased processing time, will be part of the process optimization that includes the benefits of atomic resolution and improved uniformity.

Nano-scale zirconia and hafnia dielectrics grown by atomic layer deposition: Crystallinity, interface structures and electrical properties

NASA Astrophysics Data System (ADS)

Kim, Hyoungsub

With the continued scaling of transistors, leakage current densities across the SiO2 gate dielectric have increased enormously through direct tunneling. Presently, metal oxides having higher dielectric constants than SiO2 are being investigated to reduce the leakage current by increasing the physical thickness of the dielectric. Many possible techniques exist for depositing high-kappa gate dielectrics. Atomic layer deposition (ALD) has drawn attention as a method for preparing ultrathin metal oxide layers with excellent electrical characteristics and near-perfect film conformality due to the layer-by-layer nature of the deposition mechanism. For this research, an ALD system using ZrCl4/HfCl4 and H2O was built and optimized. The microstructural and electrical properties of ALD-ZrO2 and HfO2 grown on SiO2/Si substrates were investigated and compared using various characterization tools. In particular, the crystallization kinetics of amorphous ALD-HfO2 films were studied using in-situ annealing experiments in a TEM. The effect of crystallization on the electrical properties of ALD-HfO 2 was also investigated using various in-situ and ex-situ post-deposition anneals. Our results revealed that crystallization had little effect on the magnitude of the gate leakage current or on the conduction mechanisms. Building upon the results for each metal oxide separately, more advanced investigations were made. Several nanolaminate structures using ZrO2 and HfO2 with different sequences and layer thicknesses were characterized. The effects of the starting microstructure on the microstructural evolution of nanolaminate stacks were studied. Additionally, a promising new approach for engineering the thickness of the SiO2-based interface layer between the metal oxide and silicon substrate after deposition of the metal oxide layer was suggested. Through experimental measurements and thermodynamic analysis, it is shown that a Ti overlayer, which exhibits a high oxygen solubility, can

Atom-scale compositional distribution in InAlAsSb-based triple junction solar cells by atom probe tomography.

PubMed

Hernández-Saz, J; Herrera, M; Delgado, F J; Duguay, S; Philippe, T; Gonzalez, M; Abell, J; Walters, R J; Molina, S I

2016-07-29

The analysis by atom probe tomography (APT) of InAlAsSb layers with applications in triple junction solar cells (TJSCs) has shown the existence of In- and Sb-rich regions in the material. The composition variation found is not evident from the direct observation of the 3D atomic distribution and because of this a statistical analysis has been required. From previous analysis of these samples, it is shown that the small compositional fluctuations determined have a strong effect on the optical properties of the material and ultimately on the performance of TJSCs.

Atomic-Scale Control of Silicon Expansion Space as Ultrastable Battery Anodes.

PubMed

Zhu, Jian; Wang, Tao; Fan, Fengru; Mei, Lin; Lu, Bingan

2016-09-27

Development of electrode materials with high capability and long cycle life are central issues for lithium-ion batteries (LIBs). Here, we report an architecture of three-dimensional (3D) flexible silicon and graphene/carbon nanofibers (FSiGCNFs) with atomic-scale control of the expansion space as the binder-free anode for flexible LIBs. The FSiGCNFs with Si nanoparticles surrounded by accurate and controllable void spaces ensure excellent mechanical strength and afford sufficient space to overcome the damage caused by the volume expansion of Si nanoparticles during charge and discharge processes. This 3D porous structure possessing built-in void space between the Si and graphene/carbon matrix not only limits most solid-electrolyte interphase formation to the outer surface, instead of on the surface of individual NPs, and increases its stability but also achieves highly efficient channels for the fast transport of both electrons and lithium ions during cycling, thus offering outstanding electrochemical performance (2002 mAh g(-1) at a current density of 700 mA g(-1) over 1050 cycles corresponding to 3840 mAh g(-1) for silicon alone and 582 mAh g(-1) at the highest current density of 28 000 mA g(-1)).

Iron phosphate glasses: Bulk properties and atomic scale structure

NASA Astrophysics Data System (ADS)

Joseph, Kitheri; Stennett, Martin C.; Hyatt, Neil C.; Asuvathraman, R.; Dube, Charu L.; Gandy, Amy S.; Govindan Kutty, K. V.; Jolley, Kenny; Vasudeva Rao, P. R.; Smith, Roger

2017-10-01

Bulk properties such as glass transition temperature, density and thermal expansion of iron phosphate glass compositions, with replacement of Cs by Ba, are investigated as a surrogate for the transmutation of 137Cs to 137Ba, relevant to the immobilisation of Cs in glass. These studies are required to establish the appropriate incorporation rate of 137Cs in iron phosphate glass. Density and glass transition temperature increases with the addition of BaO indicating the shrinkage and reticulation of the iron phosphate glass network. The average thermal expansion coefficient reduces from 19.8 × 10-6 K-1 to 13.4 × 10-6 K-1, when 25 wt. % of Cs2O was replaced by 25 wt. % of BaO in caesium loaded iron phosphate glass. In addition to the above bulk properties, the role of Ba as a network modifier in the structure of iron phosphate glass is examined using various spectroscopic techniques. The FeII content and average coordination number of iron in the glass network was estimated using Mössbauer spectroscopy. The FeII content in the un-doped iron phosphate glass and barium doped iron phosphate glasses was 20, 21 and 22 ± 1% respectively and the average Fe coordination varied from 5.3 ± 0.2 to 5.7 ± 0.2 with increasing Ba content. The atomic scale structure was further probed by Fe K-edge X-ray absorption spectroscopy. The average coordination number provided by extended X-ray absorption fine structure spectroscopy and X-ray absorption near edge structure was in good agreement with that given by the Mössbauer data.

Direct Determination of Nonmetals in Solution with Atomic Spectrometry.

ERIC Educational Resources Information Center

McGregor, David A.; And Others

1988-01-01

Addresses solution nonmetal determinations on a fundamental level. Characterizes research in this area of chemical instrumentation. Discusses the fundamental limitations of nonmetal atomic spectrometry, the status of nonmetals and atomic spectroscopic techniques, and current directions in solution nonmetal determinations. (CW)

Scale-covariant theory of gravitation and astrophysical applications

NASA Technical Reports Server (NTRS)

Canuto, V.; Adams, P. J.; Hsieh, S.-H.; Tsiang, E.

1977-01-01

A scale-covariant theory of gravitation is presented which is characterized by a set of equations that are complete only after a choice of the scale function is made. Special attention is given to gauge conditions and units which allow gravitational phenomena to be described in atomic units. The generalized gravitational-field equations are derived by performing a direct scale transformation, by extending Riemannian geometry to Weyl geometry through the introduction of the notion of cotensors, and from a variation principle. Modified conservation laws are provided, a set of dynamical equations is obtained, and astrophysical consequences are considered. The theory is applied to examine certain homogeneous cosmological solutions, perihelion shifts, light deflections, secular variations of planetary orbital elements, stellar structure equations for a star in quasi-static equilibrium, and the past thermal history of earth. The possible relation of the scale-covariant theory to gauge field theories and their predictions of cosmological constants is discussed.

Atomic intercalation to measure adhesion of graphene on graphite

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

Wang, Jun; Sorescu, Dan C.; Jeon, Seokmin

The interest in mechanical properties of layered and 2D materials has reemerged in light of device concepts that take advantage of flexing, adhesion and friction in such systems. Here we provide an effective measurement of the nanoscale elastic adhesion of a graphene sheet atop highly ordered pyrolytic graphite (HOPG) based on the analysis of atomic intercalates in graphite. Atomic intercalation is carried out using conventional ion sputtering, creating blisters in the top-most layer of the HOPG surface. Scanning tunneling microscopy coupled with image analysis and density functional theory are used to reconstruct the atomic positions and the strain map withinmore » the deformed graphene sheet, as well as to demonstrate subsurface diffusion of the ions creating such blisters. To estimate the adhesion energy we invoke an analytical model originally devised for macroscopic deformations of graphene. This model yields a value of 0.221 ± 0.011 J/m -2 for the adhesion energy of graphite, which is in surprisingly good agreement with reported experimental and theoretical values. This implies that macroscopic mechanical properties of graphene scale down to at least a few nanometers length. The simplicity of our method, compared to the macroscale characterization, enables analysis of elastic mechanical properties in two-dimensional layered materials and provides a unique opportunity to investigate the local variability of mechanical properties on the nanoscale.« less

Atomic intercalation to measure adhesion of graphene on graphite

DOE PAGES

Wang, Jun; Sorescu, Dan C.; Jeon, Seokmin; ...

2016-10-31

The interest in mechanical properties of layered and 2D materials has reemerged in light of device concepts that take advantage of flexing, adhesion and friction in such systems. Here we provide an effective measurement of the nanoscale elastic adhesion of a graphene sheet atop highly ordered pyrolytic graphite (HOPG) based on the analysis of atomic intercalates in graphite. Atomic intercalation is carried out using conventional ion sputtering, creating blisters in the top-most layer of the HOPG surface. Scanning tunneling microscopy coupled with image analysis and density functional theory are used to reconstruct the atomic positions and the strain map withinmore » the deformed graphene sheet, as well as to demonstrate subsurface diffusion of the ions creating such blisters. To estimate the adhesion energy we invoke an analytical model originally devised for macroscopic deformations of graphene. This model yields a value of 0.221 ± 0.011 J/m -2 for the adhesion energy of graphite, which is in surprisingly good agreement with reported experimental and theoretical values. This implies that macroscopic mechanical properties of graphene scale down to at least a few nanometers length. The simplicity of our method, compared to the macroscale characterization, enables analysis of elastic mechanical properties in two-dimensional layered materials and provides a unique opportunity to investigate the local variability of mechanical properties on the nanoscale.« less

Patterned growth of p-type MoS 2 atomic layers using sol-gel as precursor

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

Zheng, Wei; Lin, Junhao; Feng, Wei

2D layered MoS 2 has drawn intense attention for its applications in flexible electronic, optoelectronic, and spintronic devices. Most of the MoS 2 atomic layers grown by conventional chemical vapor deposition techniques are n-type due to the abundant sulfur vacancies. Facile production of MoS 2 atomic layers with p-type behavior, however, remains challenging. Here, a novel one-step growth has been developed to attain p-type MoS 2 layers in large scale by using Mo-containing sol–gel, including 1% tungsten (W). Atomic-resolution electron microscopy characterization reveals that small tungsten oxide clusters are commonly present on the as-grown MoS 2 film due to themore » incomplete reduction of W precursor at the reaction temperature. These omnipresent small tungsten oxide clusters contribute to the p-type behavior, as verified by density functional theory calculations, while preserving the crystallinity of the MoS 2 atomic layers. The Mo containing sol–gel precursor is compatible with the soft-lithography techniques, which enables patterned growth of p-type MoS 2 atomic layers into regular arrays with different shapes, holding great promise for highly integrated device applications. Lastly, an atomically thin p–n junction is fabricated by the as-prepared MoS 2, which shows strong rectifying behavior.« less

Patterned growth of p-type MoS 2 atomic layers using sol-gel as precursor

DOE PAGES

Zheng, Wei; Lin, Junhao; Feng, Wei; ...

2016-07-19

2D layered MoS 2 has drawn intense attention for its applications in flexible electronic, optoelectronic, and spintronic devices. Most of the MoS 2 atomic layers grown by conventional chemical vapor deposition techniques are n-type due to the abundant sulfur vacancies. Facile production of MoS 2 atomic layers with p-type behavior, however, remains challenging. Here, a novel one-step growth has been developed to attain p-type MoS 2 layers in large scale by using Mo-containing sol–gel, including 1% tungsten (W). Atomic-resolution electron microscopy characterization reveals that small tungsten oxide clusters are commonly present on the as-grown MoS 2 film due to themore » incomplete reduction of W precursor at the reaction temperature. These omnipresent small tungsten oxide clusters contribute to the p-type behavior, as verified by density functional theory calculations, while preserving the crystallinity of the MoS 2 atomic layers. The Mo containing sol–gel precursor is compatible with the soft-lithography techniques, which enables patterned growth of p-type MoS 2 atomic layers into regular arrays with different shapes, holding great promise for highly integrated device applications. Lastly, an atomically thin p–n junction is fabricated by the as-prepared MoS 2, which shows strong rectifying behavior.« less

Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms.

PubMed

Leung, V Y F; Pijn, D R M; Schlatter, H; Torralbo-Campo, L; La Rooij, A L; Mulder, G B; Naber, J; Soudijn, M L; Tauschinsky, A; Abarbanel, C; Hadad, B; Golan, E; Folman, R; Spreeuw, R J C

2014-05-01

We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined at an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold (87)Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.

Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms

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

Leung, V. Y. F.; Complex Photonic Systems; Pijn, D. R. M.

2014-05-15

We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined atmore » an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold {sup 87}Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.« less

Self-referenced coherent diffraction x-ray movie of Ångstrom- and femtosecond-scale atomic motion

DOE PAGES

Glownia, J. M.; Natan, A.; Cryan, J. P.; ...

2016-10-03

Time-resolved femtosecond x-ray diffraction patterns from laser-excited molecular iodine are used to create a movie of intramolecular motion with a temporal and spatial resolution of 30 fs and 0.3 Å. This high fidelity is due to interference between the nonstationary excitation and the stationary initial charge distribution. The initial state is used as the local oscillator for heterodyne amplification of the excited charge distribution to retrieve real-space movies of atomic motion on ångstrom and femtosecond scales. This x-ray interference has not been employed to image internal motion in molecules before. In conclusion, coherent vibrational motion and dispersion, dissociation, and rotationalmore » dephasing are all clearly visible in the data, thereby demonstrating the stunning sensitivity of heterodyne methods.« less

Complementary Characterization of Cu(In,Ga)Se₂ Thin-Film Photovoltaic Cells Using Secondary Ion Mass Spectrometry, Auger Electron Spectroscopy, and Atom Probe Tomography.

PubMed

Jang, Yun Jung; Lee, Jihye; Jeong, Jeung-Hyun; Lee, Kang-Bong; Kim, Donghwan; Lee, Yeonhee

2018-05-01

To enhance the conversion performance of solar cells, a quantitative and depth-resolved elemental analysis of photovoltaic thin films is required. In this study, we determined the average concentration of the major elements (Cu, In, Ga, and Se) in fabricated Cu(In,Ga)Se2 (CIGS) thin films, using inductively coupled plasma atomic emission spectroscopy, X-ray fluorescence, and wavelengthdispersive electron probe microanalysis. Depth profiling results for CIGS thin films with different cell efficiencies were obtained using secondary ion mass spectrometry and Auger electron spectroscopy to compare the atomic concentrations. Atom probe tomography, a characterization technique with sub-nanometer resolution, was used to obtain three-dimensional elemental mapping and the compositional distribution at the grain boundaries (GBs). GBs are identified by Na increment accompanied by Cu depletion and In enrichment. Segregation of Na atoms along the GB had a beneficial effect on cell performance. Comparative analyses of different CIGS absorber layers using various analytical techniques provide us with understanding of the compositional distributions and structures of high efficiency CIGS thin films in solar cells.

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential.

PubMed

Bouzid, Assil; Pasquarello, Alfredo

2018-04-19

Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero charge μ pzc of ∼0.22 eV relative to the SHE and a double layer capacitance C dl of ≃19 μF cm -2 , in excellent agreement with experimental measurements. In addition, we study the structural reorganization of the electrical double layer for bias potentials ranging from -0.92 eV to +0.44 eV and find that O down configurations, which are dominant at potentials above the pzc, reorient to favor H down configurations as the measured potential becomes negative. Our modeling scheme allows one to not only access atomic-scale processes at metal/water interfaces, but also to quantitatively estimate macroscopic electrochemical quantities.

Atomic Layer Deposition of Rhenium Disulfide.

PubMed

Hämäläinen, Jani; Mattinen, Miika; Mizohata, Kenichiro; Meinander, Kristoffer; Vehkamäki, Marko; Räisänen, Jyrki; Ritala, Mikko; Leskelä, Markku

2018-06-01

2D materials research is advancing rapidly as various new "beyond graphene" materials are fabricated, their properties studied, and materials tested in various applications. Rhenium disulfide is one of the 2D transition metal dichalcogenides that has recently shown to possess extraordinary properties such as that it is not limited by the strict monolayer thickness requirements. The unique inherent decoupling of monolayers in ReS 2 combined with a direct bandgap and highly anisotropic properties makes ReS 2 one of the most interesting 2D materials for a plethora of applications. Here, a highly controllable and precise atomic layer deposition (ALD) technique is applied to deposit ReS 2 thin films. Film growth is demonstrated on large area (5 cm × 5 cm) substrates at moderate deposition temperatures between 120 and 500 °C, and the films are extensively characterized using field emission scanning electron microscopy/energy-dispersive X-ray spectroscopy, X-ray diffractometry using grazing incidence, atomic force microscopy, focused ion beam/transmission electron microscopy, X-ray photoelectron spectroscopy, and time-of-flight elastic recoil detection analysis techniques. The developed ReS 2 ALD process highlights the potential of the material for applications beyond planar structure architectures. The ALD process also offers a route to an upgrade to an industrial scale. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Characterization and Scaling of Heave Plates for Ocean Wave Energy Converters

NASA Astrophysics Data System (ADS)

Rosenberg, Brian; Mundon, Timothy

2016-11-01

Ocean waves present a tremendous, untapped source of renewable energy, capable of providing half of global electricity demand by 2040. Devices developed to extract this energy are known as wave energy converters (WECs) and encompass a wide range of designs. A somewhat common archetype is a two-body point-absorber, in which a surface float reacts against a submerged "heave" plate to extract energy. Newer WEC's are using increasingly complex geometries for the submerged plate and an emerging challenge in creating low-order models lies in accurately determining the hydrodynamic coefficients (added mass and drag) in the corresponding oscillatory flow regime. Here we present experiments in which a laboratory-scale heave plate is sinusoidally forced in translation (heave) and rotation (pitch) to characterize the hydrodynamic coefficients as functions of the two governing nondimensional parameters, Keulegan-Carpenter number (amplitude) and Reynolds number. Comparisons against CFD simulations are offered. As laboratory-scale physical model tests remain the standard for testing wave energy devices, effects and implications of scaling (with respect to a full-scale device) are also investigated.