WorldWideScience

Sample records for atomic scale modeling

  1. Atomic-scale modeling of cellulose nanocrystals

    Science.gov (United States)

    Wu, Xiawa

    Cellulose nanocrystals (CNCs), the most abundant nanomaterials in nature, are recognized as one of the most promising candidates to meet the growing demand of green, bio-degradable and sustainable nanomaterials for future applications. CNCs draw significant interest due to their high axial elasticity and low density-elasticity ratio, both of which are extensively researched over the years. In spite of the great potential of CNCs as functional nanoparticles for nanocomposite materials, a fundamental understanding of CNC properties and their role in composite property enhancement is not available. In this work, CNCs are studied using molecular dynamics simulation method to predict their material' behaviors in the nanoscale. (a) Mechanical properties include tensile deformation in the elastic and plastic regions using molecular mechanics, molecular dynamics and nanoindentation methods. This allows comparisons between the methods and closer connectivity to experimental measurement techniques. The elastic moduli in the axial and transverse directions are obtained and the results are found to be in good agreement with previous research. The ultimate properties in plastic deformation are reported for the first time and failure mechanism are analyzed in details. (b) The thermal expansion of CNC crystals and films are studied. It is proposed that CNC film thermal expansion is due primarily to single crystal expansion and CNC-CNC interfacial motion. The relative contributions of inter- and intra-crystal responses to heating are explored. (c) Friction at cellulose-CNCs and diamond-CNCs interfaces is studied. The effects of sliding velocity, normal load, and relative angle between sliding surfaces are predicted. The Cellulose-CNC model is analyzed in terms of hydrogen bonding effect, and the diamond-CNC model compliments some of the discussion of the previous model. In summary, CNC's material properties and molecular models are both studied in this research, contributing to

  2. Atomic scale modelling of materials of the nuclear fuel cycle

    International Nuclear Information System (INIS)

    Bertolus, M.

    2011-10-01

    This document written to obtain the French accreditation to supervise research presents the research I conducted at CEA Cadarache since 1999 on the atomic scale modelling of non-metallic materials involved in the nuclear fuel cycle: host materials for radionuclides from nuclear waste (apatites), fuel (in particular uranium dioxide) and ceramic cladding materials (silicon carbide). These are complex materials at the frontier of modelling capabilities since they contain heavy elements (rare earths or actinides), exhibit complex structures or chemical compositions and/or are subjected to irradiation effects: creation of point defects and fission products, amorphization. The objective of my studies is to bring further insight into the physics and chemistry of the elementary processes involved using atomic scale modelling and its coupling with higher scale models and experimental studies. This work is organised in two parts: on the one hand the development, adaptation and implementation of atomic scale modelling methods and validation of the approximations used; on the other hand the application of these methods to the investigation of nuclear materials under irradiation. This document contains a synthesis of the studies performed, orientations for future research, a detailed resume and a list of publications and communications. (author)

  3. Physically representative atomistic modeling of atomic-scale friction

    Science.gov (United States)

    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

  4. Modelling atomic scale manipulation with the non-contact atomic force microscope

    International Nuclear Information System (INIS)

    Trevethan, T; Watkins, M; Kantorovich, L N; Shluger, A L; Polesel-Maris, J; Gauthier, S

    2006-01-01

    We present the results of calculations performed to model the process of lateral manipulation of an oxygen vacancy in the MgO(001) surface using the non-contact atomic force microscope (NC-AFM). The potential energy surfaces for the manipulation as a function of tip position are determined from atomistic modelling of the MgO(001) surface interacting with a Mg terminated MgO tip. These energies are then used to model the dynamical evolution of the system as the tip oscillates and at a finite temperature using a kinetic Monte Carlo method. The manipulation process is strongly dependent on the lateral position of the tip and the system temperature. It is also found that the expectation value of the point at which the vacancy jumps depends on the trajectory of the oscillating cantilever as the surface is approached. The effect of the manipulation on the operation of the NC-AFM is modelled with a virtual dynamic AFM, which explicitly simulates the entire experimental instrumentation and control loops. We show how measurable experimental signals can result from a single controlled atomic scale event and suggest the most favourable conditions for achieving successful atomic scale manipulation experimentally

  5. Atomic scale simulations for improved CRUD and fuel performance modeling

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cooper, Michael William Donald [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-01-06

    A more mechanistic description of fuel performance codes can be achieved by deriving models and parameters from atomistic scale simulations rather than fitting models empirically to experimental data. The same argument applies to modeling deposition of corrosion products on fuel rods (CRUD). Here are some results from publications in 2016 carried out using the CASL allocation at LANL.

  6. An atomic-scale model of fcc crystal-growth

    Energy Technology Data Exchange (ETDEWEB)

    Waal, B.W. van de (Technische Hogeschool Twente, Enschede (Netherlands). Dept. of Physics)

    1991-01-01

    Nearly perfect fcc growth may be simulated by the application of a simple growth-algorithm - only sites that are at least 4-coordinated are occupied - to a selected seed. The seed is a 22-atom cluster, being the smallest close-packed structure with two crossing stacking-faults. The stacking-faults produce active surface-sites, that can not be exhausted by occupation; they are arranged in non-vanishing steps, similar to those produced by screw-dislocations. The algorithm prevents further stacking-faults, and ensures ABC-stacking of close-packed (111)-layers, characteristic of the fcc structure. The same algorithm would not produce further growth of perfect fcc clusters or of Mackay icosahedra. It is proposed that the ability to grow fast under near-equilibrium conditions is a better criterion to select clusters as precursors of the bulk-structure than their cohesive energy. The crystal structure problem of the rare gases - why fcc, not hcp - is discussed in connection with the apparent impossibility to simulate hcp growth by an analogous procedure. (orig.).

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

    Osetsky, Yu.N.; Bacon, D.J.

    2005-01-01

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

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

    International Nuclear Information System (INIS)

    Osetsky, Yu.N.; Stoller, R.E.; Matsukawa, Y.

    2004-01-01

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

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

    Science.gov (United States)

    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.

  11. Approximate symmetries in atomic nuclei from a large-scale shell-model perspective

    Science.gov (United States)

    Launey, K. D.; Draayer, J. P.; Dytrych, T.; Sun, G.-H.; Dong, S.-H.

    2015-05-01

    In this paper, we review recent developments that aim to achieve further understanding of the structure of atomic nuclei, by capitalizing on exact symmetries as well as approximate symmetries found to dominate low-lying nuclear states. The findings confirm the essential role played by the Sp(3, ℝ) symplectic symmetry to inform the interaction and the relevant model spaces in nuclear modeling. The significance of the Sp(3, ℝ) symmetry for a description of a quantum system of strongly interacting particles naturally emerges from the physical relevance of its generators, which directly relate to particle momentum and position coordinates, and represent important observables, such as, the many-particle kinetic energy, the monopole operator, the quadrupole moment and the angular momentum. We show that it is imperative that shell-model spaces be expanded well beyond the current limits to accommodate particle excitations that appear critical to enhanced collectivity in heavier systems and to highly-deformed spatial structures, exemplified by the second 0+ state in 12C (the challenging Hoyle state) and 8Be. While such states are presently inaccessible by large-scale no-core shell models, symmetry-based considerations are found to be essential.

  12. Copper atomic-scale transistors.

    Science.gov (United States)

    Xie, Fangqing; Kavalenka, Maryna N; Röger, Moritz; Albrecht, Daniel; Hölscher, Hendrik; Leuthold, Jürgen; Schimmel, Thomas

    2017-01-01

    We investigated copper as a working material for metallic atomic-scale transistors and confirmed that copper atomic-scale transistors can be fabricated and operated electrochemically in a copper electrolyte (CuSO 4 + H 2 SO 4 ) in bi-distilled water under ambient conditions with three microelectrodes (source, drain and gate). The electrochemical switching-on potential of the atomic-scale transistor is below 350 mV, and the switching-off potential is between 0 and -170 mV. The switching-on current is above 1 μA, which is compatible with semiconductor transistor devices. Both sign and amplitude of the voltage applied across the source and drain electrodes ( U bias ) influence the switching rate of the transistor and the copper deposition on the electrodes, and correspondingly shift the electrochemical operation potential. The copper atomic-scale transistors can be switched using a function generator without a computer-controlled feedback switching mechanism. The copper atomic-scale transistors, with only one or two atoms at the narrowest constriction, were realized to switch between 0 and 1 G 0 ( G 0 = 2e 2 /h; with e being the electron charge, and h being Planck's constant) or 2 G 0 by the function generator. The switching rate can reach up to 10 Hz. The copper atomic-scale transistor demonstrates volatile/non-volatile dual functionalities. Such an optimal merging of the logic with memory may open a perspective for processor-in-memory and logic-in-memory architectures, using copper as an alternative working material besides silver for fully metallic atomic-scale transistors.

  13. Visions of Atomic Scale Tomography

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Diaz de la Rubia, T.; Soneda, N.; Shimomura, Y. [Lawrence Livermore National Lab., CA (United States)] [and others

    1997-04-01

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

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

    International Nuclear Information System (INIS)

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

    1997-01-01

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

  16. Simulations of atomic-scale sliding friction

    DEFF Research Database (Denmark)

    Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Stoltze, Per

    1996-01-01

    Simulation studies of atomic-scale sliding friction have been performed for a number of tip-surface and surface-surface contacts consisting of copper atoms. Both geometrically very simple tip-surface structures and more realistic interface necks formed by simulated annealing have been studied....... Kinetic friction is observed to be caused by atomic-scale Stick and slip which occurs by nucleation and subsequent motion of dislocations preferably between close-packed {111} planes. Stick and slip seems ro occur in different situations. For single crystalline contacts without grain boundaries...... pinning of atoms near the boundary of the interface and is therefore more easily observed for smaller contacts. Depending on crystal orientation and load, frictional wear can also be seen in the simulations. In particular, for the annealed interface-necks which model contacts created by scanning tunneling...

  17. Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

    DEFF Research Database (Denmark)

    Hansen, Martin Hangaard; Jin, Chengjun; Thygesen, Kristian Sommer

    2016-01-01

    The structure of an electrochemical interface is not determined by any external electrostatic field, but rather by external chemical potentials. This paper demonstrates that the electric double layer should be understood fundamentally as an internal electric field set up by the atomic structure...

  18. Modeling the effects of cohesive energy for single particle on the material removal in chemical mechanical polishing at atomic scale

    International Nuclear Information System (INIS)

    Wang Yongguang; Zhao Yongwu; An Wei; Wang Jun

    2007-01-01

    This paper proposes a novel mathematical model for chemical mechanical polishing (CMP) based on interface solid physical and chemical theory in addition to energy equilibrium knowledge. And the effects of oxidation concentration and particle size on the material removal in CMP are investigated. It is shown that the mechanical energy and removal cohesive energy couple with the particle size, and being a cause of the non-linear size-removal rate relation. Furthermore, it also shows a nonlinear dependence of removal rate on removal cohesive energy. The model predictions are in good qualitative agreement with the published experimental data. The current study provides an important starting point for delineating the micro-removal mechanism in the CMP process at atomic scale

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

    International Nuclear Information System (INIS)

    Bertolus, M.; Freyss, M.; Krack, M.; Devanathan, R.

    2015-01-01

    We focus here on the assessment of the description of interatomic interactions in uranium dioxide using, on the one hand, electronic structure methods, in particular in the Density Functional Theory (DFT) framework, and on the other hand, empirical potential methods. These two types of methods are complementary, the former enabling results to be obtained from a minimal amount of input data and further insight into the electronic and magnetic properties to be achieved, while the latter are irreplaceable for studies where a large number of atoms need 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 on to higher scale models. For this exercise, we limit ourselves to uranium dioxide (UO 2 ) because of the extensive amount of studies available on this system. (authors)

  20. Size effects and strain localization in atomic-scale cleavage modeling

    International Nuclear Information System (INIS)

    Elsner, B A M; Müller, S

    2015-01-01

    In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics. (paper)

  1. Atomic scale modeling of twinning in hexagonal metals: germination and migration of disconnections in zirconium, titanium and magnesium

    International Nuclear Information System (INIS)

    Mackain, Olivier

    2017-01-01

    We perform an atomic scale study of twinning in three hexagonal close packed metals: zirconium, titanium and magnesium. For that, we use two energetic models, an empirical potential suited for the study of zirconium and ab initio calculations in order to compare the three metals. The study of perfect twin boundaries shows that their surface energies are not relevant to predict which twin system is going to activate experimentally. We study nucleation and then migration of disconnections, that is to say interfacial dislocations whose glide along twin plane leads to twin thickening. We show that disconnections nucleation, rather than their migration, is the rate limiting step of twin thickening. In particular, by developing a coupling with elastic theory, we extract the core energies of each disconnection. With this method we prove that for a given twin system, the disconnection with the lowest formation energy is always the one compatible with twin mode observed experimentally, even if its elastic energy is higher. Finally, we construct the preliminary elements of a model considering the effect of stress on nucleation of disconnection. (author) [fr

  2. Molecular dynamics modeling of bonding two materials by atomic scale friction stir welding at different process parameters

    Science.gov (United States)

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

    2017-12-01

    Using the molecular dynamics method, we simulated the atomic scale butt friction stir welding on two crystallites and varied the onset FSW tool plunge depth. The effects of the plunge depth value on the thermomechanical evolution of nanosized crystallites and mass transfer in the course of FSW have been studied. The increase of plunge depth values resulted in more intense heating and reducing the plasticized metal resistance to the tool movement. The mass transfer intensity was hardly dependent on the plunge depth value. The plunge depth was recommended to be used as a FSW process control parameter in addition to the commonly used ones.

  3. The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

    Science.gov (United States)

    Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

    2013-11-13

    The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

  4. Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance

    International Nuclear Information System (INIS)

    Sattonnay, G; Tétot, R

    2014-01-01

    Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd 2 Ti 2 O 7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd 2 Zr 2 O 7 . Therefore, the defect stability in A 2 B 2 O 7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd 2 Ti 2 O 7 amorphization induced by irradiation. (paper)

  5. A new atomic model

    International Nuclear Information System (INIS)

    Petrescu, Florian Ion

    2012-01-01

    The movement of an electron around the atomic nucleus has today a great importance in many engineering fields. Electronics, aeronautics, micro and nanotechnology, electrical engineering, optics, lasers, nuclear power, computing, equipment and automation, telecommunications, genetic engineering, bioengineering, special processing, modern welding, robotics, energy and electromagnetic wave field is today only a few of the many applications of electronic engineering. This book presents, shortly, a new and original relation (20 and 20') who determines the radius with that, the electron is running around the nucleus of an atom. One utilizes, two times the Lorenz relation, the Niels Bohr generalized equation, and a mass relation, which was deduced from the kinematics energy relation written in two modes: classical and Coulombian. Equalizing the mass relation with Lorenz relation one obtains a form which is a relation between the squared electron speed (v 2 ) and the radius (r). The second relation between v 2 and r was obtained by equalizing the mass of Bohr equation and the mass of Lorenz relation. For a Bohr energetically level (n=a constant value), one determines now two energetically below levels, which form an electronic layer. The author realizes by this a new atomic model, or a new quantum theory, which explains the existence of electron-clouds without spin.Writing the kinematics energy relation in two modes, classical and Coulombian one determines a relation, from which explicitely the mass of the electron is determined.

  6. A new atomic model

    Energy Technology Data Exchange (ETDEWEB)

    Petrescu, Florian Ion

    2012-07-01

    The movement of an electron around the atomic nucleus has today a great importance in many engineering fields. Electronics, aeronautics, micro and nanotechnology, electrical engineering, optics, lasers, nuclear power, computing, equipment and automation, telecommunications, genetic engineering, bioengineering, special processing, modern welding, robotics, energy and electromagnetic wave field is today only a few of the many applications of electronic engineering. This book presents, shortly, a new and original relation (20 and 20') who determines the radius with that, the electron is running around the nucleus of an atom. One utilizes, two times the Lorenz relation, the Niels Bohr generalized equation, and a mass relation, which was deduced from the kinematics energy relation written in two modes: classical and Coulombian. Equalizing the mass relation with Lorenz relation one obtains a form which is a relation between the squared electron speed (v{sup 2}) and the radius (r). The second relation between v{sup 2} and r was obtained by equalizing the mass of Bohr equation and the mass of Lorenz relation. For a Bohr energetically level (n=a constant value), one determines now two energetically below levels, which form an electronic layer. The author realizes by this a new atomic model, or a new quantum theory, which explains the existence of electron-clouds without spin.Writing the kinematics energy relation in two modes, classical and Coulombian one determines a relation, from which explicitely the mass of the electron is determined.

  7. Atomic scale chemical tomography of human bone

    Science.gov (United States)

    Langelier, Brian; Wang, Xiaoyue; Grandfield, Kathryn

    2017-01-01

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

  8. Finite element analysis of a 1:4 scale PCCV model - Korea Atomic Energy Research Institute, Phase 2

    International Nuclear Information System (INIS)

    Lee, Hong-pyo; Choun, Young-sun

    2005-01-01

    This report covers phase 2 of the International Standard Problem 48 (ISP48) benchmark on containment integrity. It describes the finite element (FE) analysis results of a 1:4 scale model of a pre-stressed concrete containment vessel (PCCV) model. The objective of the present FE analysis is to evaluate the ultimate internal pressure capacity of the PCCV as well as its failure mechanism when the PCCV model is subjected to a monotonous internal pressure beyond its design pressure. The FE analysis used two concrete failure criteria with the commercial code ABAQUS. One is axisymmetric model with modified Drucker-Prager failure criteria and the other is 3-dimensional model with damaged plasticity model. Finally, the FE analysis results on the ultimate pressure and failure modes have a good agreement with experimental data

  9. Atomic-Scale Design of Iron Fischer-Tropsch Catalysts; A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

    Energy Technology Data Exchange (ETDEWEB)

    Manos Mavrikakis; James Dumesic; Rahul Nabar; Calvin Bartholonew; Hu Zou; Uchenna Paul

    2008-09-29

    measurements. The results provide a platform for further development of microkinetic models of FTS on Fe and a basis for more precise modeling of FTS activity of Fe catalysts. Calculations using periodic, self-consistent Density Functional Theory (DFT) methods were performed on various realistic models of industrial, Fe-based FTS catalysts. Close-packed, most stable Fe(110) facet was analyzed and subsequently carbide formation was found to be facile leading to the choice of the FeC(110) model representing a Fe facet with a sub-surface C atom. The Pt adatom (Fe{sup Pt}(110)) was found to be the most stable model for our studies into Pt promotion and finally the role of steps was elucidated by recourse to the defected Fe(211) facet. Binding Energies(BEs), preferred adsorption sites and geometries for all FTS relevant stable species and intermediates were evaluated on each model catalyst facet. A mechanistic model (comprising of 32 elementary steps involving 19 species) was constructed and each elementary step therein was fully characterized with respect to its thermochemistry and kinetics. Kinetic calculations involved evaluation of the Minimum Energy Pathways (MEPs) and activation energies (barriers) for each step. Vibrational frequencies were evaluated for the preferred adsorption configuration of each species with the aim of evaluating entropy-changes, pre exponential factors and serving as a useful connection with experimental surface science techniques. Comparative analysis among these four facets revealed important trends in their relative behavior and roles in FTS catalysis. Overall the First Principles Calculations afforded us a new insight into FTS catalysis on Fe and modified-Fe catalysts.

  10. Atomic-scale friction : thermal effects and capillary condensation

    NARCIS (Netherlands)

    Jinesh, Kochupurackal Balakrishna Pillai

    2006-01-01

    This work entitled as "Atomic-scale friction: thermal effects and capillary condensation" is a study on the fundamental aspects of the origin of friction from the atomic-scale. We study two realistic aspects of atomic-scale friction, namely the effect of temperature and the effect of relative

  11. Polarized atomic orbitals for linear scaling methods

    Science.gov (United States)

    Berghold, Gerd; Parrinello, Michele; Hutter, Jürg

    2002-02-01

    We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations.

  12. An Analytical Model of Nanometer Scale Viscoelastic Properties of Polymer Surfaces Measured Using an Atomic Force Microscope

    Science.gov (United States)

    2011-03-01

    have been developed ranging from measuring surface details to modifying surface structures . This chapter focuses on aspects of AFM modeling the- ory and...how far apart they are. An example of a poten- tial function is the Lennard-Jones potential, which is also called the 6-12 potential. It can be...γ1 + γ2 + γ12, (31) where γ1 and γ2 are the surface energies of the two adhering spheres, and γ12 is the interfacial energy between the two spheres

  13. An atomic model of the Big Bang

    Science.gov (United States)

    Lasukov, V. V.

    2013-03-01

    An atomic model of the Big Bang has been developed on the basis of quantum geometrodynamics with a nonzero Hamiltonian and on the concept of gravitation developed by Logunov asymptotically combined with the Gliner's idea of a material interpretation of the cosmological constant. The Lemaître primordial atom in superpace-time, whose spatial coordinate is the so-called scaling factor of the Logunov metric of the effective Riemann space, acts as the Big Bang model. The primordial atom in superspace-time corresponds to spatialtime structures(spheres, lines, and surfaces of a level) of the Minkowski spacetime real within the Logunov gravitation theory, the foregoing structures being filled with a scalar field with a negative density of potential energy.

  14. Atom-in-jellium models

    International Nuclear Information System (INIS)

    Liberman, D.A.

    1985-01-01

    The author describes in this paper the atom-in-jellium calculations he has been doing over the last ten years. He tries to emphasize reasons for doing this sort of calculations and why he devised a model which is different in some respects from others

  15. The Chip-Scale Atomic Clock - Recent Development Progress

    Science.gov (United States)

    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

  16. Atomic-scale dislocation dynamics in radiation damage environment

    International Nuclear Information System (INIS)

    Osetsky, Y.; Stoller, R.; Bacon, D.J.

    2007-01-01

    Full text of publication follows: The dynamics behavior of dislocations determines mechanical properties of crystalline materials. Long-range interactions between a moving dislocation and other defects can be treated within a continuum approach via interaction of their stress and strain fields. However, a vast contribution to mechanical properties depends on the direct interaction between dislocations and other defects and depends very much on the particular atomic scale structure of the both moving dislocation core and the obstacle. In this work we review recent progress in large-scale modeling of dislocation dynamics in metals at the atomic level by molecular dynamics and statics. We review the modem techniques used to simulate dynamics of dislocations in different lattice structures, the dependence on temperature, strain rate and obstacle size. Examples are given for bcc, fcc and hcp metals where edge and screw dislocations interact with vacancy (loops, voids, stacking fault tetrahedra, etc), self-interstitial clusters and secondary phase precipitates. Attention is paid to interpretation of atomistic results from the point of view of parameterization of continuum models. The latter is vitally necessary for further application in 3-dimensional dislocation dynamics within the multi-scale materials modeling approach. Research sponsored by the Division of Materials Sciences and Engineering and the Office of Fusion Energy Sciences, U.S. Department of Energy, under contract DE-AC0S-00OR22725 with UT-Battelle, LLC. (authors)

  17. Atomic scale resolution with correlation holography

    International Nuclear Information System (INIS)

    Csonka, P.L.

    1979-01-01

    For many atoms (including atoms of interest in biology) the elastic and inelastic photon scattering cross sections (denoted respectively by sigma/sub el/ and sigma/sub inel/) for photons in the wavelength region of interest, satisfy sigma/sub el/ << sigma/sub inel/. Therefore, the probability is high that when illuminated with photons, such an atom will decay before a holographic picture of it can be taken. On the other hand, if certain nonlinear phenomena: correlations between photons are taken into account, a hologram of such atoms can nevertheless be generated. Observation of small objects is compatible with the principles of quantum mechanics, even if the probability of disturbing the object as a result of observation is arbitrarily small

  18. Simulating atomic-scale phenomena on surfaces of unconventional superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Kreisel, Andreas; Andersen, Brian [Niels Bohr Institute (Denmark); Choubey, Peayush; Hirschfeld, Peter [Univ. of Florida (United States); Berlijn, Tom [CNMS and CSMD, Oak Ridge National Laboratory (United States)

    2016-07-01

    Interest in atomic scale effects in superconductors has increased because of two general developments: First, the discovery of new materials as the cuprate superconductors, heavy fermion and Fe-based superconductors where the coherence length of the cooper pairs is as small to be comparable to the lattice constant, rendering small scale effects important. Second, the experimental ability to image sub-atomic features using scanning-tunneling microscopy which allows to unravel numerous physical properties of the homogeneous system such as the quasi particle excitation spectra or various types of competing order as well as properties of local disorder. On the theoretical side, the available methods are based on lattice models restricting the spatial resolution of such calculations. In the present project we combine lattice calculations using the Bogoliubov-de Gennes equations describing the superconductor with wave function information containing sub-atomic resolution obtained from ab initio approaches. This allows us to calculate phenomena on surfaces of superconductors as directly measured in scanning tunneling experiments and therefore opens the possibility to identify underlying properties of these materials and explain observed features of disorder. It will be shown how this method applies to the cuprate material Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} and a Fe based superconductor.

  19. Photonic and Quantum Interactions of Atomic-Scale Junctions

    Data.gov (United States)

    National Aeronautics and Space Administration — In this proposal, the fundamental quantum and photonic interactions of bimetallic atomic-scale junctions (ASJs) will be explored, with three major space...

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

    Science.gov (United States)

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

    2015-11-01

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

  1. Atomic scale characterization of mismatched graphene layers

    International Nuclear Information System (INIS)

    Luican-Mayer, Adina; Li, Guohong; Andrei, Eva Y.

    2017-01-01

    Highlights: • Review of STM/STS of graphene with various degree of coupling. • Review of vertically twisted graphene with respect with each other. • Review of Landau levels in graphene layers weakly decoupled electronically. • Review of laterally twisted graphene forming grain boundaries. - Abstract: In the bourgeoning field of two dimensional layered materials and their atomically thin counterparts, it has been established that the electronic coupling between the layers of the material plays a key role in determining its properties [1,2]. We are just beginning to understand how each material is unique in that respect while working our way up to building new materials with functionalities enabled by interlayer interactions. In this review, we will focus on a system that despite its apparent simplicity possesses a wealth of intriguing physics: layers of graphene with various degree of coupling. The situations discussed here are graphene layers vertically twisted with respect with each other, weakly decoupled electronically and laterally twisted forming grain boundaries. We emphasize experiments that atomically resolve the electronic properties.

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  4. Empirical atom model of Vegard's law

    International Nuclear Information System (INIS)

    Zhang, Lei; Li, Shichun

    2014-01-01

    Vegard's law seldom holds true for most binary continuous solid solutions. When two components form a solid solution, the atom radii of component elements will change to satisfy the continuity requirement of electron density at the interface between component atom A and atom B so that the atom with larger electron density will expand and the atom with the smaller one will contract. If the expansion and contraction of the atomic radii of A and B respectively are equal in magnitude, Vegard's law will hold true. However, the expansion and contraction of two component atoms are not equal in most situations. The magnitude of the variation will depend on the cohesive energy of corresponding element crystals. An empirical atom model of Vegard's law has been proposed to account for signs of deviations according to the electron density at Wigner–Seitz cell from Thomas–Fermi–Dirac–Cheng model

  5. The fission time scale measured with an atomic clock

    NARCIS (Netherlands)

    Kravchuk, VL; Wilschut, HW; Hunyadi, M; Kopecky, S; Lohner, H; Rogachevskiy, A; Siemssen, RH; Krasznahorkay, A; Hamilton, JH; Ramayya, AV; Carter, HK

    2003-01-01

    We present a new direct method of measuring the fission absolute time scale using an atomic clock based on the lifetime of a vacancy in the atomic K-shell. We studied the reaction Ne-20 + Th-232 -> O-16 + U-236* at 30 MeV/u. The excitation energy of about 115 MeV in such a reaction is in the range

  6. Atomic-scale observation of hydrogen-induced crack growth by atom-probe FIM

    International Nuclear Information System (INIS)

    Kuk, Y.; Pickering, H.W.; Sakurai, T.

    1980-01-01

    Formation and propagation of a microcrack due to hydrogen in a Fe-0.29 wt.% Ti alloy was observed at the atomic scale by field ion microscopy. A microcrack (-20 nm in length) formed and became noticeably large when the tip was heated at 950 0 C in the presence of about 1 torr of Hg. Propagation was reported several times by reheating, until a portion of the tip ruptured and became detached from the tip. Compositional analysis, performed in situ using a high performance atom-probe, identified atomic hydrogen in quantity and some hydrogen molecules and FEH in the crack, but not elsewhere on the surface

  7. The Chip-Scale Atomic Clock - Prototype Evaluation

    Science.gov (United States)

    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

  8. Microsecond atomic-scale molecular dynamics simulations of polyimides

    NARCIS (Netherlands)

    Lyulin, S.V.; Gurtovenko, A.A.; Larin, S.V.; Nazarychev, V.M.; Lyulin, A.V.

    2013-01-01

    We employ microsecond atomic-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides. As electrostatic interactions are essential for the polyimides considered, we propose a two-step equilibration protocol that includes long

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

    Science.gov (United States)

    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.

  10. Collective vs atomic models of the hadrons

    International Nuclear Information System (INIS)

    Stokar, S.

    1983-02-01

    We examine the relationship between heavy and light quark systems. Using a Bogoliubov-Valatin transformation we show how to interpolate continuously between heavy quark atomic models and light quark collective models of the hadrons. (author)

  11. pH in atomic scale simulations of electrochemical interfaces

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan

    2013-01-01

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

  12. Dynamic strain-induced transformation: An atomic scale investigation

    International Nuclear Information System (INIS)

    Zhang, H.; Pradeep, K.G.; Mandal, S.; Ponge, D.; Springer, H.; Raabe, D.

    2015-01-01

    Phase transformations provide the most versatile access to the design of complex nanostructured alloys in terms of grain size, morphology, local chemical constitution etc. Here we study a special case of deformation induced phase transformation. More specifically, we investigate the atomistic mechanisms associated with dynamic strain-induced transformation (DSIT) in a dual-phased multicomponent iron-based alloy at high temperatures. DSIT phenomena and the associated secondary phase nucleation were observed at atomic scale using atom probe tomography. The obtained local chemical composition was used for simulating the nucleation process which revealed that DSIT, occurring during load exertion, proceeds by a diffusion-controlled nucleation process

  13. The l-mixing cross section of Rydberg states of atomic Rb and the scaling LAW

    International Nuclear Information System (INIS)

    Liu Hong; Chen Aiqiu; Li Baiwen

    1991-01-01

    On the basis of impulse approximate method, a kind of analytical wavefunctions based on a potential model was used to calculate the l mixing cross section of thermal collision of Rydberg states of atomic Rb with rare gas (He, Ne). The results were compared with the experimental results and other theoretical values. These results show that there exists a kind of scaling law for the l mixing cross section of Rydberg alkali atoms

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

    Science.gov (United States)

    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.

  15. Variable scaling method and Stark effect in hydrogen atom

    International Nuclear Information System (INIS)

    Choudhury, R.K.R.; Ghosh, B.

    1983-09-01

    By relating the Stark effect problem in hydrogen-like atoms to that of the spherical anharmonic oscillator we have found simple formulas for energy eigenvalues for the Stark effect. Matrix elements have been calculated using 0(2,1) algebra technique after Armstrong and then the variable scaling method has been used to find optimal solutions. Our numerical results are compared with those of Hioe and Yoo and also with the results obtained by Lanczos. (author)

  16. The optical model in atomic physics

    International Nuclear Information System (INIS)

    McCarthy, I.E.

    1978-01-01

    The optical model for electron scattering on atoms has quite a short history in comparison with nuclear physics. The main reason for this is that there were insufficient data. Angular distribution for elastic and some inelastic scattering have now been measured for the atoms which exist in gaseous form at reasonable temperatures, inert gases, hydrogen, alkalies and mercury being the main ones out in. The author shows that the optical model makes sense in atomic physics by considering its theory and recent history. (orig./AH) [de

  17. Probing Efimov discrete scaling in an atom-molecule collision

    Science.gov (United States)

    Shalchi, M. A.; Yamashita, M. T.; Hadizadeh, M. R.; Garrido, E.; Tomio, Lauro; Frederico, T.

    2018-01-01

    The discrete Efimov scaling behavior, well known in the low-energy spectrum of three-body bound systems for large scattering lengths (unitary limit), is identified in the energy dependence of an atom-molecule elastic cross section in mass-imbalanced systems. That happens in the collision of a heavy atom with mass mH with a weakly bound dimer formed by the heavy atom and a lighter one with mass mL≪mH . Approaching the heavy-light unitary limit, the s -wave elastic cross section σ will present a sequence of zeros or minima at collision energies following closely the Efimov geometrical law. Our results, obtained with Faddeev calculations and supplemented by a Born-Oppenheimer analysis, open a perspective to detecting the discrete scaling behavior from low-energy scattering data, which is timely in view of the ongoing experiments with ultracold binary mixtures having strong mass asymmetries, such as lithium and cesium or lithium and ytterbium.

  18. Role of cardiolipins in the inner mitochondrial membrane: insight gained through atom-scale simulations

    DEFF Research Database (Denmark)

    Róg, Tomasz; Martinez-Seara, Hector; Munck, Nana

    2009-01-01

    , the exceptional nature of cardiolipins is characterized by their small charged head group connected to typically four hydrocarbon chains. In this work, we present atomic-scale molecular dynamics simulations of the inner mitochondrial membrane modeled as a mixture of cardiolipins (CLs), phosphatidylcholines (PCs...

  19. Atomic-scale structure of single-layer MoS2 nanoclusters

    DEFF Research Database (Denmark)

    Helveg, S.; Lauritsen, J. V.; Lægsgaard, E.

    2000-01-01

    We have studied using scanning tunneling microscopy (STM) the atomic-scale realm of molybdenum disulfide (MoS2) nanoclusters, which are of interest as a model system in hydrodesulfurization catalysis. The STM gives the first real space images of the shape and edge structure of single-layer MoS2...

  20. Modeling Atom Probe Tomography: A review

    Energy Technology Data Exchange (ETDEWEB)

    Vurpillot, F., E-mail: francois.vurpillot@univ-rouen.fr [Groupe de Physique des Matériaux, UMR CNRS 6634, Université de Rouen, Saint Etienne du Rouvray 76801 (France); Oberdorfer, C. [Institut für Materialwissenschaft, Lehrstuhl für Materialphysik, Universität Stuttgart, Heisenbergstr. 3, 70569 Stuttgart (Germany)

    2015-12-15

    Improving both the precision and the accuracy of Atom Probe Tomography reconstruction requires a correct understanding of the imaging process. In this aim, numerical modeling approaches have been developed for 15 years. The injected ingredients of these modeling tools are related to the basic physic of the field evaporation mechanism. The interplay between the sample nature and structure of the analyzed sample and the reconstructed image artefacts have pushed to gradually improve and make the model more and more sophisticated. This paper reviews the evolution of the modeling approach in Atom Probe Tomography and presents some future potential directions in order to improve the method. - Highlights: • The basics of field evaporation. • The main aspects of Atom Probe Tomography modeling. • The intrinsic limitations of the current method and future potential directions to improve the understanding of tip to image ion projection.

  1. The self-breaking mechanism of atomic scale Au nanocontacts

    International Nuclear Information System (INIS)

    Nakazumi, Tomoka; Kiguchi, Manabu; Wada, Yasuo

    2012-01-01

    We have investigated the self-breaking mechanism of atomic scale Au nanocontacts at room temperature in air. In the conductance traces, we frequently observed traces showing both a 1G 0 (2e 2 /h) and 3G 0 plateaux, or only a 2G 0 plateau in the conductance regime below 3G 0 . The statistical analysis showed a negative correlation between the appearance of 1G 0 and 2G 0 peaks, and a positive correlation between 1G 0 and 3G 0 peaks. This conductance behavior suggested that the symmetric triple atomic rows changed into a symmetric single row, while the asymmetric double rows broke without changing into a symmetric single row. The regular self-breaking process can be explained by the breaking of the thermodynamically stable Au nanocontacts which were formed during the self-breaking of the contacts. (paper)

  2. Gravitational theory in atomic scale units in Dirac cosmology

    International Nuclear Information System (INIS)

    Davidson, W.

    1984-01-01

    The implication of Dirac's large numbers hypothesis (LNH) that there are two cosmological space-time metrics, gravitational (E) and atomic (A), is used to formulate the gravitational laws for a general mass system in atomic scale units within such a cosmology. The gravitational laws are illustrated in application to the case of a single spherical mass immersed in the smoothed out expanding universe. The condition is determined for such a metric to apply approximately just outside a typical member of a cosmic distribution of such masses. Conversely, the condition is given when the influence of the universe as a whole can be neglected outside such a mass. In the latter situation, which applies in particular to stars, a Schwarzschild-type metric is derived which incorporates variable G in accordance with the LNH. The dynamics of freely moving particles and photons in such a metric are examined according to the theory and observational tests are formulated. (author)

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

    International Nuclear Information System (INIS)

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

    2014-01-01

    Recent advancement of dynamic-mode atomic force microscopy (AFM) for liquid-environment applications enabled atomic-scale studies on various interfacial phenomena. However, instabilities and poor reproducibility of the measurements often prevent systematic studies. To solve this problem, we have investigated the effect of various tip treatment methods for atomic-scale imaging and force measurements in liquid. The tested methods include Si coating, Ar plasma, Ar sputtering and UV/O 3 cleaning. We found that all the methods provide significant improvements in both the imaging and force measurements in spite of the tip transfer through the air. Among the methods, we found that the Si coating provides the best stability and reproducibility in the measurements. To understand the origin of the fouling resistance of the cleaned tip surface and the difference between the cleaning methods, we have investigated the tip surface properties by x-ray photoelectron spectroscopy and contact angle measurements. The results show that the contaminations adsorbed on the tip during the tip transfer through the air should desorb from the surface when it is immersed in aqueous solution due to the enhanced hydrophilicity by the tip treatments. The tip surface prepared by the Si coating is oxidized when it is immersed in aqueous solution. This creates local spots where stable hydration structures are formed. For the other methods, there is no active mechanism to create such local hydration sites. Thus, the hydration structure formed under the tip apex is not necessarily stable. These results reveal the desirable tip properties for atomic-scale AFM measurements in liquid, which should serve as a guideline for further improvements of the tip treatment methods. (paper)

  4. Hydrogen atom model for nucleon and pion

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

    Discussion on Dion as double charge particle, covering that on semi classical model, proton Dionium model consequence, symmetry group in hydrogen, hydrogen atom dynamic group, and discussion on relativistic dynamic group, covering relativistic equation for hydrogen, operator extension of SO(4, 2), application of SO(4,2)O SO(4,2), and hydrogen complete equation, are given. (author)

  5. Contemporary models of the atomic nucleus

    CERN Document Server

    Nemirovskii, P E

    2013-01-01

    Contemporary Models of the Atomic Nucleus discusses nuclear structure and properties, expounding contemporary theoretical concepts of the low-energy nuclear processes underlying in nuclear models. This book focuses on subjects such as the optical nuclear model, unified or collective model, and deuteron stripping reaction. Other topics discussed include the basic nuclear properties; shell model; theoretical analysis of the shell model; and radiative transitions and alpha-decay. The deuteron theory and the liquid drop nuclear model with its application to fission theory are also mentioned, but o

  6. Comment on atomic independent-particle models

    International Nuclear Information System (INIS)

    Doda, D.D.; Gravey, R.H.; Green, A.E.S.

    1975-01-01

    The Hartree-Fock-Slater (HFS) independent-particle model in the form developed by Hermann and Skillman (HS) and the Green, Sellin, and Zachor (GSZ) analytic independent-particle model are being used for many types of applications of atomic theory to avoid cumbersome, albeit more rigorous, many-body calculations. The single-electron eigenvalues obtained with these models are examined and it is found that the GSZ model is capable of yielding energy eigenvalues for valence electrons which are substantially closer to experimental values than are the results of HS-HFS calculations. With the aid of an analytic representation of the equivalent HS-HFS screening function, the difficulty with this model is identified as a weakness of the potential in the neighborhood of the valence shell. Accurate representations of valence states are important in most atomic applications of the independent-particle model

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

    International Nuclear Information System (INIS)

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

    2017-01-01

    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. (paper)

  8. Large scale model testing

    International Nuclear Information System (INIS)

    Brumovsky, M.; Filip, R.; Polachova, H.; Stepanek, S.

    1989-01-01

    Fracture mechanics and fatigue calculations for WWER reactor pressure vessels were checked by large scale model testing performed using large testing machine ZZ 8000 (with a maximum load of 80 MN) at the SKODA WORKS. The results are described from testing the material resistance to fracture (non-ductile). The testing included the base materials and welded joints. The rated specimen thickness was 150 mm with defects of a depth between 15 and 100 mm. The results are also presented of nozzles of 850 mm inner diameter in a scale of 1:3; static, cyclic, and dynamic tests were performed without and with surface defects (15, 30 and 45 mm deep). During cyclic tests the crack growth rate in the elastic-plastic region was also determined. (author). 6 figs., 2 tabs., 5 refs

  9. Large-scale atomic calculations using variational methods

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, Per

    1995-01-01

    Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p{sup 2}P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs.

  10. Large-scale atomic calculations using variational methods

    International Nuclear Information System (INIS)

    Joensson, Per.

    1995-01-01

    Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs

  11. Small scale models equal large scale savings

    International Nuclear Information System (INIS)

    Lee, R.; Segroves, R.

    1994-01-01

    A physical scale model of a reactor is a tool which can be used to reduce the time spent by workers in the containment during an outage and thus to reduce the radiation dose and save money. The model can be used for worker orientation, and for planning maintenance, modifications, manpower deployment and outage activities. Examples of the use of models are presented. These were for the La Salle 2 and Dresden 1 and 2 BWRs. In each case cost-effectiveness and exposure reduction due to the use of a scale model is demonstrated. (UK)

  12. Atomic-scale nanowires: physical and electronic structure

    International Nuclear Information System (INIS)

    Bowler, D R

    2004-01-01

    The technology to build and study nanowires with sizes ranging from individual atoms to tens of nanometres has been developing rapidly over the last few years. We survey the motivation behind these developments, and summarize the basics behind quantized conduction. Several of the different experimental techniques and materials systems used in the creation of nanowires are examined, and the range of theoretical methods developed both for examining open systems (especially their conduction properties) and for modelling large systems are considered. We present various noteworthy example results from the field, before concluding with a look at future directions. (topical review)

  13. Atom-scale molecular interactions in lipid raft mixtures

    DEFF Research Database (Denmark)

    Niemelä, Perttu S; Hyvönen, Marja T; Vattulainen, Ilpo

    2009-01-01

    We review the relationship between molecular interactions and the properties of lipid environments. A specific focus is given on bilayers which contain sphingomyelin (SM) and sterols due to their essential role for the formation of lipid rafts. The discussion is based on recent atom-scale molecular...... dynamics simulations, complemented by extensive comparison to experimental data. The discussion is divided into four sections. The first part investigates the properties of one-component SM bilayers and compares them to bilayers with phosphatidylcholine (PC), the focus being on a detailed analysis...... examples of this issue. The third part concentrates on the specificity of intermolecular interactions in three-component mixtures of SM, PC and cholesterol (CHOL) under conditions where the concentrations of SM and CHOL are dilute with respect to that of PC. The results show how SM and CHOL favor one...

  14. ADAS: Atomic data, modelling and analysis for fusion

    International Nuclear Information System (INIS)

    Summers, H. P.; O'Mullane, M. G.; Whiteford, A. D.; Badnell, N. R.; Loch, S. D.

    2007-01-01

    The Atomic Data and Analysis Structure, ADAS, comprises extensive fundamental and derived atomic data collections, interactive codes for the manipulation and generation of collisional-radiative data and models, off-line codes for large scale fundamental atomic data production and codes for diagnostic analysis in the fusion and astrophysical environments. ADAS data are organized according to precise specifications, tuned to application and are assigned to numbered ADAS data formats. Some of these formats contain very large quantities of data and some have achieved wide-scale adoption in the fusion community.The paper focuses on recent extensions of ADAS designed to orient ADAS to the needs of ITER. The issue of heavy atomic species, expected to be present as ITER wall and divertor materials, dopants or control species, will be addressed with a view to the economized handling of the emission and ionisation state data needed for diagnostic spectral analysis. Charge exchange and beam emission spectroscopic capabilities and developments in ADAS will be reviewed from an ITER perspective and in the context of a shared analysis between fusion laboratories. Finally an overview and summary of current large scale fundamental data production in the framework of the ADAS project will be given and its intended availability in both fusion and astrophysics noted

  15. Atomic-scale models of early-stage alkali depletion and SiO2-rich gel formation in bioactive glasses.

    Science.gov (United States)

    Tilocca, Antonio

    2015-01-28

    Molecular dynamics simulations of Na(+)/H(+)-exchanged 45S5 Bioglass® models reveal that a large fraction of the hydroxyl groups introduced into the proton-exchanged, hydrated glass structure do not initially form covalent bonds with Si and P network formers but remain free and stabilised by the modifier metal cations, whereas substantial Si-OH and P-OH bonding is observed only at higher Na(+)/H(+) exchange levels. The strong affinity between free OH groups and modifier cations in the highly fragmented 45S5 glass structure appears to represent the main driving force for this effect. This suggests an alternative direct route for the formation of a repolymerised silica-rich gel in the early stages of the bioactive mechanism, not considered before, which does not require sequential repeated breakings of Si-O-Si bonds and silanol condensations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Ranjan, Alok, E-mail: alok.ranjan@us.tel.com; Wang, Mingmei; Sherpa, Sonam D.; Rastogi, Vinayak [TEL Technology Center, America LLC, 255 Fuller Road, Suite 214, Albany, New York 12203 (United States); Koshiishi, Akira [Tokyo Electron Miyagi, Ltd., 1 Techno-Hills, Taiwa-cho, Kurokawa-gun, Miyagi, 9813629 (Japan); Ventzek, Peter L. G. [Tokyo Electron America, Inc., 2400 Grove Blvd., Austin, Texas 78741 (United States)

    2016-05-15

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

  17. RF Shot Noise Measurements in Au Atomic-scale Junctions

    Science.gov (United States)

    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

  18. Dislocations and elementary processes of plasticity in FCC metals: atomic scale simulations

    International Nuclear Information System (INIS)

    Rodney, D.

    2000-01-01

    We present atomic-scale simulations of two elementary processes of FCC crystal plasticity. The first study consists in the simulation by molecular dynamics, in a nickel crystal, of the interactions between an edge dislocation and glissile interstitial loops of the type that form under irradiation in displacement cascades. The simulations show various atomic-scale interaction processes leading to the absorption and drag of the loops by the dislocation. These reactions certainly contribute to the formation of the 'clear bands' observed in deformed irradiated materials. The simulations also allow to study quantitatively the role of the glissile loops in irradiation hardening. In particular, dislocation unpinning stresses for certain pinning mechanisms are evaluated from the simulations. The second study consists first in the generalization in three dimensions of the quasi-continuum method (QCM), a multi-scale simulation method which couples atomistic techniques and the finite element method. In the QCM, regions close to dislocation cores are simulated at the atomic-scale while the rest of the crystal is simulated with a lower resolution by means of a discretization of the displacement fields using the finite element method. The QCM is then tested on the simulation of the formation and breaking of dislocation junctions in an aluminum crystal. Comparison of the simulations with an elastic model of dislocation junctions shows that the structure and strength of the junctions are dominated by elastic line tension effects, as is assumed in classical theories. (author)

  19. Drift Scale THM Model

    International Nuclear Information System (INIS)

    Rutqvist, J.

    2004-01-01

    This model report documents the drift scale coupled thermal-hydrological-mechanical (THM) processes model development and presents simulations of the THM behavior in fractured rock close to emplacement drifts. The modeling and analyses are used to evaluate the impact of THM processes on permeability and flow in the near-field of the emplacement drifts. The results from this report are used to assess the importance of THM processes on seepage and support in the model reports ''Seepage Model for PA Including Drift Collapse'' and ''Abstraction of Drift Seepage'', and to support arguments for exclusion of features, events, and processes (FEPs) in the analysis reports ''Features, Events, and Processes in Unsaturated Zone Flow and Transport and Features, Events, and Processes: Disruptive Events''. The total system performance assessment (TSPA) calculations do not use any output from this report. Specifically, the coupled THM process model is applied to simulate the impact of THM processes on hydrologic properties (permeability and capillary strength) and flow in the near-field rock around a heat-releasing emplacement drift. The heat generated by the decay of radioactive waste results in elevated rock temperatures for thousands of years after waste emplacement. Depending on the thermal load, these temperatures are high enough to cause boiling conditions in the rock, resulting in water redistribution and altered flow paths. These temperatures will also cause thermal expansion of the rock, with the potential of opening or closing fractures and thus changing fracture permeability in the near-field. Understanding the THM coupled processes is important for the performance of the repository because the thermally induced permeability changes potentially effect the magnitude and spatial distribution of percolation flux in the vicinity of the drift, and hence the seepage of water into the drift. This is important because a sufficient amount of water must be available within a

  20. Development of indigenous laboratory scale gas atomizer for producing metal powders

    International Nuclear Information System (INIS)

    Khan, K.K.; Qasim, A.M.; Ahmed, P.

    2011-01-01

    Gas atomization is one of the methods for production of clean metal powders at relatively moderate cost. A laboratory scale gas atomizer was designed and fabricated indigenously to produce metal powders with a batch capacity of 500 g of copper (Cu). The design includes several features regarding fabrication and operation to provide optimum conditions for atomization. The inner diameter of atomizing chamber is 440 mm and its height is 1200 mm. The atomizing nozzle is of annular confined convergent type with an angle of 25 degree. Argon gas at desired pressure has been used for atomizing the metals to produce relatively clean powders. A provision has also been made to view the atomization process. The indigenous laboratory scale gas atomizer was used to produce tin (Sn) and copper (Cu) powders with different atomizing gas pressures ranging from 2 to 10 bar. The particle size of different powders produced ranges from 40 to 400 im. (author)

  1. Big Atoms for Small Children: Building Atomic Models from Common Materials to Better Visualize and Conceptualize Atomic Structure

    Science.gov (United States)

    Cipolla, Laura; Ferrari, Lia A.

    2016-01-01

    A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).

  2. Mathematical Modeling of Resonant Processes in Confined Geometry of Atomic and Atom-Ion Traps

    Science.gov (United States)

    Melezhik, Vladimir S.

    2018-02-01

    We discuss computational aspects of the developed mathematical models for resonant processes in confined geometry of atomic and atom-ion traps. The main attention is paid to formulation in the nondirect product discrete-variable representation (npDVR) of the multichannel scattering problem with nonseparable angular part in confining traps as the boundary-value problem. Computational efficiency of this approach is demonstrated in application to atomic and atom-ion confinement-induced resonances we predicted recently.

  3. Analysis of Carbon Nanotubes on the Mechanical Properties at Atomic Scale

    Directory of Open Access Journals (Sweden)

    Xiaowen Lei

    2011-01-01

    Full Text Available This paper aims at developing a mathematic model to characterize the mechanical properties of single-walled carbon nanotubes (SWCNTs. The carbon-carbon (C–C bonds between two adjacent atoms are modeled as Euler beams. According to the relationship of Tersoff-Brenner force theory and potential energy acting on C–C bonds, material constants of beam element are determined at the atomic scale. Based on the elastic deformation energy and mechanical equilibrium of a unit in graphite sheet, simply form ED equations of calculating Young's modulus of armchair and zigzag graphite sheets are derived. Following with the geometrical relationship of SWCNTs in cylindrical coordinates and the structure mechanics approach, Young's modulus and Poisson's ratio of armchair and zigzag SWCNTs are also investigated. The results show that the approach to research mechanical properties of SWCNTs is a concise and valid method. We consider that it will be useful technique to progress on this type of investigation.

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

    Science.gov (United States)

    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.

  5. Iron phosphate glasses: Bulk properties and atomic scale structure

    Energy Technology Data Exchange (ETDEWEB)

    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.

  6. An enlarged superfluid model of atomic nucleus

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Horoi, M.

    1989-01-01

    The well known superfluid model (or quasiparticle phonon nuclear model (QPNM)) of atomic nucleus is enlarged by including an adequate four-nucleon effective interaction in addition to the pairing and long-range effective residual interactions. New experimental data can be explained without affecting those observables already described by the QPNM and in addition new features can be enumerated: 1) superfluidities of the neutron and proton systems may be generated by one another; 2) the phase structure is enriched by a new superfluid phase dominated by alpha-type correlations (ATC) and 3) superfluid isomers and their bands of elementary excitations are predicted. Unusual large two-nucleon and alpha transfer reactions cross sections as well as some unusual large alpha decay widths can be explained. (author). 46 refs, 3 figs, 2 tabs

  7. Atomic data for integrated tokamak modelling

    International Nuclear Information System (INIS)

    Toekesi, K.

    2013-01-01

    The Integrated Tokamak Modeling Task Force (ITM-TF) was set up in 2004. The main target is to coordinate the European fusion modeling effort and providing a complete European modeling structure for International Thermonuclear Experimental Reactor (ITER), with the highest degree of flexibility. For the accurate simulation of the processes in the active fusion reactor in the ITM-TF, numerous atomic, molecular, nuclear and surface related data are required. In this work we present total-, single- and multiple-ionization and charge exchange cross sections in close connection to the ITM-TF. Interpretation of these cross sections in multi-electron ion-atom collisions is a challenging task for theories. The main difficulty is caused by the many-body feature of the collision, involving the projectile, projectile electron(s), target nucleus, and target electron(s). The classical trajectory Monte Carlo (CTMC) method has been quite successful in dealing with the atomic processes in ion-atom collisions. One of the advantages of the CTMC method is that many-body interactions are exactly taken into account related CTMC simulations for a various collision systems are presented. To highlight the efficiency of the method we present electron emission cross sections in collision between dressed Al q+ ions with He target. The theory delivers separate spectra for electrons emitted from the target and the projectile. By summing these two components in the rest frame of the target we may make a comparison with available experimental data. For the collision system in question, a significant contribution from Fermi-shuttle ionization has to be expected in the spectra at energies higher than E=0.5 m e (nV) 2 , where m e is the mass of the electron, V the projectile velocity and n an integer greater than 1. We found enhanced electron yields compared to first order theory in this region of CTMC spectra, which can be directly attributed to the contribution of Fermi-shuttle type multiple

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

    Science.gov (United States)

    Dutta, Diganta

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

  9. Atomic scale mass delivery driven by bend kink in single walled carbon nanotube

    International Nuclear Information System (INIS)

    Kan Biao; Ding Jianning; Ling Zhiyong; Yuan Ningyi; Cheng Guanggui

    2010-01-01

    The possibility of atomic scale mass delivery by bend kink in single walled carbon nanotube was investigated with the aid of molecular dynamics simulation. By keeping the bending angle while moving the tube end, the encapsulated atomic scale mass such as atom, molecule and atom group were successfully delivered through the nanotube. The van der Waals interaction between the encapsulated mass and the tube wall provided the driving force for the delivery. There were no dramatic changes in the van der Waals interaction, and a smooth and steady delivery was achieved when constant loading rate was applied. The influence of temperature on the atom group delivery was also analyzed. It is found raising temperature is harmful to the smooth movement of the atom group. However, the delivery rate can be promoted under higher temperature when the atom group is situated before the kink during the delivery.

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

    Science.gov (United States)

    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.

  11. Atomic Models for Motional Stark Effects Diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Gu, M F; Holcomb, C; Jayakuma, J; Allen, S; Pablant, N A; Burrell, K

    2007-07-26

    We present detailed atomic physics models for motional Stark effects (MSE) diagnostic on magnetic fusion devices. Excitation and ionization cross sections of the hydrogen or deuterium beam traveling in a magnetic field in collisions with electrons, ions, and neutral gas are calculated in the first Born approximation. The density matrices and polarization states of individual Stark-Zeeman components of the Balmer {alpha} line are obtained for both beam into plasma and beam into gas models. A detailed comparison of the model calculations and the MSE polarimetry and spectral intensity measurements obtained at the DIII-D tokamak is carried out. Although our beam into gas models provide a qualitative explanation for the larger {pi}/{sigma} intensity ratios and represent significant improvements over the statistical population models, empirical adjustment factors ranging from 1.0-2.0 must still be applied to individual line intensities to bring the calculations into full agreement with the observations. Nevertheless, we demonstrate that beam into gas measurements can be used successfully as calibration procedures for measuring the magnetic pitch angle through {pi}/{sigma} intensity ratios. The analyses of the filter-scan polarization spectra from the DIII-D MSE polarimetry system indicate unknown channel and time dependent light contaminations in the beam into gas measurements. Such contaminations may be the main reason for the failure of beam into gas calibration on MSE polarimetry systems.

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

    Science.gov (United States)

    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.

  13. Hydrogen atom temperature measured with wavelength-modulated laser absorption spectroscopy in large scale filament arc negative hydrogen ion source

    International Nuclear Information System (INIS)

    Nakano, H.; Goto, M.; Tsumori, K.; Kisaki, M.; Ikeda, K.; Nagaoka, K.; Osakabe, M.; Takeiri, Y.; Kaneko, O.; Nishiyama, S.; Sasaki, K.

    2015-01-01

    The velocity distribution function of hydrogen atoms is one of the useful parameters to understand particle dynamics from negative hydrogen production to extraction in a negative hydrogen ion source. Hydrogen atom temperature is one of the indicators of the velocity distribution function. To find a feasibility of hydrogen atom temperature measurement in large scale filament arc negative hydrogen ion source for fusion, a model calculation of wavelength-modulated laser absorption spectroscopy of the hydrogen Balmer alpha line was performed. By utilizing a wide range tunable diode laser, we successfully obtained the hydrogen atom temperature of ∼3000 K in the vicinity of the plasma grid electrode. The hydrogen atom temperature increases as well as the arc power, and becomes constant after decreasing with the filling of hydrogen gas pressure

  14. Evidence for atomic scale disorder in indium nitride from perturbed angular correlation spectroscopy

    International Nuclear Information System (INIS)

    Dogra, R; Shrestha, S K; Byrne, A P; Ridgway, M C; Edge, A V J; Vianden, R; Penner, J; Timmers, H

    2005-01-01

    The crystal lattice of bulk grains and state-of-the-art films of indium nitride was investigated at the atomic scale with perturbed angular correlation spectroscopy using the 111 In/Cd radioisotope probe. The probe was introduced during sample synthesis, by diffusion and by ion implantation. The mean quadrupole interaction frequency ν Q = 28 MHz was observed at the indium probe site in all types of indium nitride samples with broad frequency distributions. The observed small, but non-zero, asymmetry parameter indicates broken symmetry around the probe atoms. Results have been compared with theoretical calculations based on the point charge model. The consistency of the experimental results and their independence of the preparation technique suggest that the origin of the broad frequency distribution is inherent to indium nitride, indicating a high degree of disorder at the atomic scale. Due to the low dissociation temperature of indium nitride, furnace and rapid thermal annealing at atmospheric pressure reduce the lattice disorder only marginally

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

    International Nuclear Information System (INIS)

    Saito, M.; Suzuki, S.; Kimura, M.; Suzuki, T.; Kihira, H.; Waseda, Y.

    2005-01-01

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

  16. International Symposia on Scale Modeling

    CERN Document Server

    Ito, Akihiko; Nakamura, Yuji; Kuwana, Kazunori

    2015-01-01

    This volume thoroughly covers scale modeling and serves as the definitive source of information on scale modeling as a powerful simplifying and clarifying tool used by scientists and engineers across many disciplines. The book elucidates techniques used when it would be too expensive, or too difficult, to test a system of interest in the field. Topics addressed in the current edition include scale modeling to study weather systems, diffusion of pollution in air or water, chemical process in 3-D turbulent flow, multiphase combustion, flame propagation, biological systems, behavior of materials at nano- and micro-scales, and many more. This is an ideal book for students, both graduate and undergraduate, as well as engineers and scientists interested in the latest developments in scale modeling. This book also: Enables readers to evaluate essential and salient aspects of profoundly complex systems, mechanisms, and phenomena at scale Offers engineers and designers a new point of view, liberating creative and inno...

  17. Numerical atomic scale simulations of the microstructural evolution of ferritic alloys under irradiation

    International Nuclear Information System (INIS)

    Vincent, E.

    2006-12-01

    In this work, we have developed a model of point defect (vacancies and interstitials) diffusion whose aim is to simulate by kinetic Monte Carlo (KMC) the formation of solute rich clusters observed experimentally in irradiated FeCuNiMnSi model alloys and in pressure vessel steels. Electronic structure calculations have been used to characterize the interactions between point defects and the different solute atoms. Each of these solute atoms establishes an attractive bond with the vacancy. As for Mn, which is the element which has the weakest bond with the vacancy, it establishes more favourable bonds with interstitials. Binding energies, migration energies as well as other atomic scale properties, determined by ab initio calculations, have led to a parameter set for the KMC code. Firstly, these parameters have been optimised on thermal ageing experiments realised on the FeCu binary alloy and on complex alloys, described in the literature. The vacancy diffusion thermal annealing simulations show that when a vacancy is available, all the solutes migrate and form clusters, in agreement with the observed experimental tendencies. Secondly, to simulate the microstructural evolution under irradiation, we have introduced interstitials in the KMC code. Their presence leads to a more efficient transport of Mn. The first simulations of electron and neutron irradiations show that the model results are globally qualitatively coherent with the experimentally observed tendencies. (author)

  18. Atomic-scale friction on stepped surfaces of ionic crystals.

    Science.gov (United States)

    Steiner, Pascal; Gnecco, Enrico; Krok, Franciszek; Budzioch, Janusz; Walczak, Lukasz; Konior, Jerzy; Szymonski, Marek; Meyer, Ernst

    2011-05-06

    We report on high-resolution friction force microscopy on a stepped NaCl(001) surface in ultrahigh vacuum. The measurements were performed on single cleavage step edges. When blunt tips are used, friction is found to increase while scanning both up and down a step edge. With atomically sharp tips, friction still increases upwards, but it decreases and even changes sign downwards. Our observations extend previous results obtained without resolving atomic features and are associated with the competition between the Schwöbel barrier and the asymmetric potential well accompanying the step edges.

  19. Empirical atom model of Vegard's law

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lei, E-mail: zhleile2002@163.com [Materials Department, College of Electromechanical Engineering, China University of Petroleum, Qingdao 266555 (China); School of Electromechanical Automobile Engineering, Yantai University, Yantai 264005 (China); Li, Shichun [Materials Department, College of Electromechanical Engineering, China University of Petroleum, Qingdao 266555 (China)

    2014-02-01

    Vegard's law seldom holds true for most binary continuous solid solutions. When two components form a solid solution, the atom radii of component elements will change to satisfy the continuity requirement of electron density at the interface between component atom A and atom B so that the atom with larger electron density will expand and the atom with the smaller one will contract. If the expansion and contraction of the atomic radii of A and B respectively are equal in magnitude, Vegard's law will hold true. However, the expansion and contraction of two component atoms are not equal in most situations. The magnitude of the variation will depend on the cohesive energy of corresponding element crystals. An empirical atom model of Vegard's law has been proposed to account for signs of deviations according to the electron density at Wigner–Seitz cell from Thomas–Fermi–Dirac–Cheng model.

  20. Atomic structure of graphene supported heterogeneous model catalysts

    International Nuclear Information System (INIS)

    Franz, Dirk

    2017-04-01

    Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp"2 → sp"3) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure, whereupon

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

    DEFF Research Database (Denmark)

    Wang, Y. F.; Kroger, J.; Berndt, R.

    2010-01-01

    Tin-phthalocyanine molecules adsorbed on Ag(111) were contacted with the tip of a cryogenic scanning tunneling microscope. Orders-of-magnitude variations of the single-molecule junction conductance were achieved by controllably dehydrogenating the molecule and by modifying the atomic structure...

  2. Nanometer-scale optical traps using atomic state localization

    International Nuclear Information System (INIS)

    Yavuz, D. D.; Proite, N. A.; Green, J. T.

    2009-01-01

    We suggest a scheme where a laser beam forms an optical trap with a spatial size that is much smaller than the wavelength of light. The key idea is to combine a far-off-resonant dipole trap with a scheme that localizes an atomic excitation.

  3. Evolution of atomic-scale surface structures during ion bombardment: A fractal simulation

    International Nuclear Information System (INIS)

    Shaheen, M.A.; Ruzic, D.N.

    1993-01-01

    Surfaces of interest in microelectronics have been shown to exhibit fractal topographies on the atomic scale. A model utilizing self-similar fractals to simulate surface roughness has been added to the ion bombardment code TRIM. The model has successfully predicted experimental sputtering yields of low energy (less then 1000 eV) Ar on Si and D on C using experimentally determined fractal dimensions. Under ion bombardment the fractal surface structures evolve as the atoms in the collision cascade are displaced or sputtered. These atoms have been tracked and the evolution of the surface in steps of one monolayer of flux has been determined. The Ar--Si system has been studied for incidence energies of 100 and 500 eV, and incidence angles of 0 degree, 30 degree, and 60 degree. As expected, normally incident ion bombardment tends to reduce the roughness of the surface, whereas large angle ion bombardment increases the degree of surface roughness. Of particular interest though, the surfaces are still locally self-similar fractals after ion bombardment and a steady state fractal dimension is reached, except at large angles of incidence

  4. AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

    Science.gov (United States)

    Smith, Randall K.; Foster, Adam; Brickhouse, Nancy S.; Stancil, Phillip C.; Cumbee, Renata; Mullen, Patrick Dean; AtomDB Team

    2018-06-01

    The AtomDB project collects atomic data from both theoretical and observational/experimental sources, providing both a convenient interface (http://www.atomdb.org/Webguide/webguide.php) as well as providing input to spectral models for many types of astrophysical X-ray plasmas. We have released several updates to AtomDB in response to the Hitomi data, including new data for the Fe K complex, and have expanded the range of models available in AtomDB to include the Kronos charge exchange models from Mullen at al. (2016, ApJS, 224, 2). Combined with the previous AtomDB charge exchange model (http://www.atomdb.org/CX/), these data enable a velocity-dependent model for X-ray and EUV charge exchange spectra. We also present a new Kappa-distribution spectral model, enabling plasmas with non-Maxwellian electron distributions to be modeled with AtomDB. Tools are provided within pyAtomDB to explore and exploit these new plasma models. This presentation will review these enhancements and describe plans for the new few years of database and code development in preparation for XARM, Athena, and (hopefully) Arcus.

  5. Electronic transport properties of copper and gold at atomic scale

    Energy Technology Data Exchange (ETDEWEB)

    Mohammadzadeh, Saeideh

    2010-11-23

    The factors governing electronic transport properties of copper and gold atomic-size contacts are theoretically examined in the present work. A two-terminal conductor using crystalline electrodes is adopted. The non-equilibrium Green's function combined with the density functional tight-binding method is employed via gDFTB simulation tool to calculate the transport at both equilibrium and non-equilibrium conditions. The crystalline orientation, length, and arrangement of electrodes have very weak influence on the electronic characteristics of the considered atomic wires. The wire width is found to be the most effective geometric aspect determining the number of conduction channels. The obtained conductance oscillation and linear current-voltage curves are interpreted. To analyze the conduction mechanism in detail, the transmission channels and their decomposition to the atomic orbitals are calculated in copper and gold single point contacts. The presented results offer a possible explanation for the relation between conduction and geometric structure. Furthermore, the results are in good agreement with available experimental and theoretical studies. (orig.)

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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

  8. Energy loading effects in the scaling of atomic xenon lasers

    International Nuclear Information System (INIS)

    Ohwa, M.; Kushner, M.J.

    1990-01-01

    The intrinsic power efficiency of the atomic xenon (5d → 6p) infrared (1.73--3.65 μm) laser is sensitive to the rate of pumping due to electron collision mixing of the laser levels. Long duration pumping at moderate power deposition may therefore result in higher energy efficiencies than pumping at higher powers. In this paper the authors examine the consequences of high energy deposition (100's J/1 atm) during long pumping pulses (100's μs) on the intrinsic power and energy efficiency and optimum power deposition of the atomic xenon laser. The dominant effect of high energy loading, gas heating, causes an increase in the electron density and therefore an increase in the electron collision mixing of the laser levels. The optimum power deposition for a given gas density therefore shifts to lower values with increasing gas temperature. For sufficiently long pumping pulses, nonuniform gas heating results in convection and rarification of highly pumped regions. The optimum power deposition therefore shifts to even lower values as the length of the pumping pulse increases. As a result, laser efficiency depends on the spatial distribution of power deposition as well as its magnitude

  9. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  10. A model for the physical adsorption of atomic hydrogen

    NARCIS (Netherlands)

    Bruch, L.W.; Ruijgrok, Th.W.

    1979-01-01

    The formation of the holding potential of physical adsorption is studied with a model in which a hydrogen atom interacts with a perfectly imaging substrate bounded by a sharp planar surface; the exclusion of the atomic electron from the substrate is an important boundary condition in the model. The

  11. Atomic scale simulations of hydrogen implantation defects in hydrogen implanted silicon - smart Cut technology

    International Nuclear Information System (INIS)

    Bilteanu, L.

    2010-12-01

    The topic of this thesis is related to the implantation step of the SmartCut TM technology. This technology uses hydrogen in order to transfer silicon layers on insulating substrates. The transfer is performed through a fracture induced by the formation of bidimensional defects well known in literature as 'platelets'. More exactly, we have studied within this thesis work the defects appearing in the post implant state and the evolution of the implantation damage towards a state dominated by platelets. The study is organised into two parts: in the first part we present the results obtained by atomic scale simulations while in the second part we present an infrared spectroscopy study of the evolution of defects concentrations after annealing at different temperatures. The atomic scale simulations have been performed within the density functional theory and they allowed us to compute the formation energies and the migration and recombination barriers. The defects included in our study are: the atomic and diatomic interstitials, the hydrogenated vacancies and multi-vacancies and the several platelets models. The obtained energies allowed us to build a stability hierarchy for these types of defects. This scheme has been confronted with some infrared analysis on hydrogen implanted silicon samples (37 keV) in a sub-dose regime which does not allow usually the formation of platelets during the implantation step. The analysis of the infrared data allowed the detailed description of the defects concentration based on the behaviour of peaks corresponding to the respective defects during annealing. The comparison between these evolutions and the energy scheme obtained previously allowed the validation of an evolution scenario of defects towards the platelet state. (author)

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

    Science.gov (United States)

    Teo, Boon K.; Li, Wai-Kee

    2011-01-01

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

  13. Multimode quantum model of a cw atom laser

    International Nuclear Information System (INIS)

    Hope, J.J.; Haine, S.A.; Savage, C.M.

    2002-01-01

    Full text: Laser cooling allows dilute atomic gases to be cooled to within K of absolute zero. Ultracold gases were first achieved twenty years ago and have since found applications in areas such as spectroscopy, time standards, frequency standards, quantum information processing and atom optics. The atomic analogue of the lasing mode in optical lasers is Bose-Einstein Condensation (BEC), in which a cooled sample of atoms condense into the lowest energy quantum state. This new state of matter was recently achieved in dilute Bose gases in 1995. Atoms coupled out of a BEC exhibit long-range spatial coherence, and provide the coldest atomic source currently available. These atomic sources are called 'atom lasers' because the BEC is analogous to the lasing mode of an optical laser. The high spectral flux from optical lasers is caused by a process called gain-narrowing, which requires continuous wave (cw) operation. Coupling a BEC quickly into an untrapped state forms a coherent atomic beam but it has a spread in momentum as large as the trapped BEC. Coupling the atoms out more slowly reduces the output linewidth at the expense of reducing the overall flux. These atom lasers are equivalent to Q-switched optical lasers. A cw atom laser with gain-narrowing would produce an increasingly monoenergetic output as the flux increased, dramatically improving the spectral flux. A cw atom laser is therefore a major goal of the atom optics community, but there are several theoretical and practical obstacles to understanding the complexities of such a system. The main obstacle to the production of a cw atom laser is the technical difficulties involved in continuously pumping the lasing mode. No complete theory exists which describes a cw atom laser. Complete cw atom laser models require a quantum field description due to their non-Markovian dynamics, significant spatial effects and the dependence of the output on the quantum statistics of the lasing mode. The extreme dimensionality

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  16. The atomic-scale origins of grain boundary superconducting properties

    International Nuclear Information System (INIS)

    Pennycook, S.J.; Chisholm, M.F.; Buban, J.; Browning, N.D.; Prouteau, C.; Univ. of Illinois, Chicago, IL; Nellist, P.D.

    1998-02-01

    Due to the extremely short coherence lengths of the high-T c superconductors, defects such as grain boundaries are obvious barriers to the flow of supercurrent. Within a few months of the discovery of these materials, it was shown how the critical current dropped four orders of magnitude as the grain boundary misorientation increased from zero to 45 degree. Even today, there is no quantitative understanding of this behavior. A qualitative understanding is however possible through atomic resolution Z-contrast imaging on YBa 2 Cu 3 O 7-δ and SrTiO 3 bicrystal grain boundaries, combined with bond-valence-sum analysis. The Z-contrast image of a YBa 2 Cu 3 O 7-δ low angle grain boundary shows the same kind of reconstructed dislocation cores as seen in SrTiO 3 , containing reconstructions on both the Cu and Y/Ba sublattices. An image of an asymmetric 30 degree boundary in YBa 2 Cu 3 O 7-δ shows the same units and unit sequence as expected for SrTiO 3 . YBa 2 Cu 3 O 7-δ boundaries are wavy because of their non-equilibrium growth process, and therefore mostly asymmetric in nature, although small segments have the symmetric structure. It seems reasonable to assume that boundaries of other angles will also have similar structures in these two materials

  17. Scale modelling in LMFBR safety

    International Nuclear Information System (INIS)

    Cagliostro, D.J.; Florence, A.L.; Abrahamson, G.R.

    1979-01-01

    This paper reviews scale modelling techniques used in studying the structural response of LMFBR vessels to HCDA loads. The geometric, material, and dynamic similarity parameters are presented and identified using the methods of dimensional analysis. Complete similarity of the structural response requires that each similarity parameter be the same in the model as in the prototype. The paper then focuses on the methods, limitations, and problems of duplicating these parameters in scale models and mentions an experimental technique for verifying the scaling. Geometric similarity requires that all linear dimensions of the prototype be reduced in proportion to the ratio of a characteristic dimension of the model to that of the prototype. The overall size of the model depends on the structural detail required, the size of instrumentation, and the costs of machining and assemblying the model. Material similarity requires that the ratio of the density, bulk modulus, and constitutive relations for the structure and fluid be the same in the model as in the prototype. A practical choice of a material for the model is one with the same density and stress-strain relationship as the operating temperature. Ni-200 and water are good simulant materials for the 304 SS vessel and the liquid sodium coolant, respectively. Scaling of the strain rate sensitivity and fracture toughness of materials is very difficult, but may not be required if these effects do not influence the structural response of the reactor components. Dynamic similarity requires that the characteristic pressure of a simulant source equal that of the prototype HCDA for geometrically similar volume changes. The energy source is calibrated in the geometry and environment in which it will be used to assure that heat transfer between high temperature loading sources and the coolant simulant and that non-equilibrium effects in two-phase sources are accounted for. For the geometry and flow conitions of interest, the

  18. Influence of atomic force microscope tip-sample interaction on the study of scaling behavior

    NARCIS (Netherlands)

    Aue, J.; de Hosson, J.T.M.

    1997-01-01

    Images acquired with atomic force microscopy are based on tip-sample interaction. It is shown that using scanning probe techniques for determining scaling parameters of a surface leads to an underestimate of the actual scaling dimension, due to the dilation of tip and surface. How much we

  19. Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential.

    Science.gov (United States)

    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.

  20. Atomic-scale Ge diffusion in strained Si revealed by quantitative scanning transmission electron microscopy

    Science.gov (United States)

    Radtke, G.; Favre, L.; Couillard, M.; Amiard, G.; Berbezier, I.; Botton, G. A.

    2013-05-01

    Aberration-corrected scanning transmission electron microscopy is employed to investigate the local chemistry in the vicinity of a Si0.8Ge0.2/Si interface grown by molecular-beam epitaxy. Atomic-resolution high-angle annular dark field contrast reveals the presence of a nonuniform diffusion of Ge from the substrate into the strained Si thin film. On the basis of multislice calculations, a model is proposed to quantify the experimental contrast, showing that the Ge concentration in the thin film reaches about 4% at the interface and decreases monotonically on a typical length scale of 10 nm. Diffusion occurring during the growth process itself therefore appears as a major factor limiting the abruptness of interfaces in the Si-Ge system.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  3. Global scale groundwater flow model

    Science.gov (United States)

    Sutanudjaja, Edwin; de Graaf, Inge; van Beek, Ludovicus; Bierkens, Marc

    2013-04-01

    As the world's largest accessible source of freshwater, groundwater plays vital role in satisfying the basic needs of human society. It serves as a primary source of drinking water and supplies water for agricultural and industrial activities. During times of drought, groundwater sustains water flows in streams, rivers, lakes and wetlands, and thus supports ecosystem habitat and biodiversity, while its large natural storage provides a buffer against water shortages. Yet, the current generation of global scale hydrological models does not include a groundwater flow component that is a crucial part of the hydrological cycle and allows the simulation of groundwater head dynamics. In this study we present a steady-state MODFLOW (McDonald and Harbaugh, 1988) groundwater model on the global scale at 5 arc-minutes resolution. Aquifer schematization and properties of this groundwater model were developed from available global lithological model (e.g. Dürr et al., 2005; Gleeson et al., 2010; Hartmann and Moorsdorff, in press). We force the groundwtaer model with the output from the large-scale hydrological model PCR-GLOBWB (van Beek et al., 2011), specifically the long term net groundwater recharge and average surface water levels derived from routed channel discharge. We validated calculated groundwater heads and depths with available head observations, from different regions, including the North and South America and Western Europe. Our results show that it is feasible to build a relatively simple global scale groundwater model using existing information, and estimate water table depths within acceptable accuracy in many parts of the world.

  4. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco

    1999-01-01

    that the main deformation mode is sliding in the grain boundaries through a large number of uncorrelated events, where a few atoms (or a few tens of atoms) slide with respect to each other. Little dislocation activity is seen in the grain interiors. The localization of the deformation to the grain boundaries......Nanocrystalline metals, i.e., metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the plastic behavior of nanocrystalline copper. The simulations show...

  5. Point defects and irradiation in oxides: simulations at the atomic scale

    International Nuclear Information System (INIS)

    Crocombette, J.P.

    2005-12-01

    The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Metallurgie Physique of the Direction de l'Energie Nucleaire in Saclay are presented in this Habilitation thesis. These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics. The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica. The second part tackles the modelling of disintegration recoil nuclei in various?displacement cascades created by crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects. Finally the prospects of these studies are discussed. (author)

  6. Quantum Coherent Multielectron Processes in an Atomic Scale Contact

    DEFF Research Database (Denmark)

    Peters, Peter-Jan; Xu, Fei; Kaasbjerg, Kristen

    2017-01-01

    The light emission from a scanning tunneling microscope operated on a Ag(111) surface at 6 K is analyzed from low conductances to values approaching the conductance quantum. Optical spectra recorded at sample voltages V reveal emission with photon energies hv > 2eV. A model of electrons interacting...

  7. Femtosecond structural dynamics on the atomic length scale

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Dongfang

    2014-03-15

    This thesis reports on the development and application of two different but complementary ultrafast electron diffraction setups built at the Max Planck Research Department for Structural Dynamics. One is an ultra-compact femtosecond electron diffraction (FED) setup (Egun300), which is currently operational (with a maximum electron energy of 150 keV) and provides ultrashort (∝300 fs) and bright (∝10 e/μm{sup 2}) electron bunches. The other one, named as Relativistic Electron Gun for Atomic Exploration (REGAE) is a radio frequency driven 2 to 5 MeV FED setup built in collaboration with different groups from DESY. REGAE was developed as a facility that will provide high quality diffraction with sufficient coherence to even address structural protein dynamics and with electron pulses as short as 20 fs (FWHM). As one of the first students in Prof. R.J. Dwayne Miller's group, I led the femtosecond (fs) laser sub-group at REGAE being responsible for the construction of different key optical elements required to drive both of aforementioned FED systems. A third harmonic generation (THG) and a nonlinear optical parametric amplifier (NOPA) have been used for the photo-generation of ultrashort electron bursts as well as sample laser excitation. Different diagnostic tools have been constructed to monitor the performance of the fs optical system. A fast autocorrelator was developed to provide on the fly pulse duration correction. A transient-grating frequency-resolved optical gating (TG-FROG) was built to obtain detail information about the characteristics of fs optical pulse, i.e. phase and amplitude of its spectral components. In addition to these optical setups, I developed a fs optical pump-probe system, which supports broadband probe pulses. This setup was successfully applied to investigate the semiconductor-to-metal photoinduced phase transition in VO{sub 2} and the ultrafast photo-reduction mechanism of graphene oxide. In regard to FED setups, I have been

  8. Femtosecond structural dynamics on the atomic length scale

    International Nuclear Information System (INIS)

    Zhang, Dongfang

    2014-03-01

    This thesis reports on the development and application of two different but complementary ultrafast electron diffraction setups built at the Max Planck Research Department for Structural Dynamics. One is an ultra-compact femtosecond electron diffraction (FED) setup (Egun300), which is currently operational (with a maximum electron energy of 150 keV) and provides ultrashort (∝300 fs) and bright (∝10 e/μm 2 ) electron bunches. The other one, named as Relativistic Electron Gun for Atomic Exploration (REGAE) is a radio frequency driven 2 to 5 MeV FED setup built in collaboration with different groups from DESY. REGAE was developed as a facility that will provide high quality diffraction with sufficient coherence to even address structural protein dynamics and with electron pulses as short as 20 fs (FWHM). As one of the first students in Prof. R.J. Dwayne Miller's group, I led the femtosecond (fs) laser sub-group at REGAE being responsible for the construction of different key optical elements required to drive both of aforementioned FED systems. A third harmonic generation (THG) and a nonlinear optical parametric amplifier (NOPA) have been used for the photo-generation of ultrashort electron bursts as well as sample laser excitation. Different diagnostic tools have been constructed to monitor the performance of the fs optical system. A fast autocorrelator was developed to provide on the fly pulse duration correction. A transient-grating frequency-resolved optical gating (TG-FROG) was built to obtain detail information about the characteristics of fs optical pulse, i.e. phase and amplitude of its spectral components. In addition to these optical setups, I developed a fs optical pump-probe system, which supports broadband probe pulses. This setup was successfully applied to investigate the semiconductor-to-metal photoinduced phase transition in VO 2 and the ultrafast photo-reduction mechanism of graphene oxide. In regard to FED setups, I have been deeply involved in

  9. Previsions of the microstructural evolution of ferritic alloys under irradiation by numerical atomic scale simulations

    International Nuclear Information System (INIS)

    Ngayam Happy, R.

    2010-01-01

    In this work, we have improved a diffusion model for point defects (vacancies and self-interstitials) by introducing hetero-interstitials. The model has been used to simulate by Kinetic Monte Carlo (KMC) the formation of solute rich clusters that are observed experimentally in irradiated ferritic model alloys of type Fe - CuMnNiSiP - C.Electronic structure calculations have been used to characterize the interactions between self-interstitials and all solute atoms, and also carbon. P interacts with vacancies and strongly with self-interstitials. Mn also interacts with self-interstitials to form mixed dumbbells. C, with occupies octahedral sites, interacts strongly with vacancies and less with self-interstitials. Binding and migration energies, as well as others atomic scale properties, obtained by ab initio calculations, have been used as parameters for the KMC code. Firstly, these parameters have been optimized over isochronal annealing experiments, in the literature, of binary alloys that have been electron-irradiated. Isochronal annealing simulations, by reproducing experimental results, have allowed us to link each mechanism to a single evolution of the resistivity during annealing. Moreover, solubility limits of all the elements have been determined by Metropolis Monte Carlo. Secondly, we have simulated the evolution at 300 C of the microstructure under irradiation of different alloys of increasing complexity: pure Fe, binary alloys, ternaries, quaternaries, and finally complex alloys which compositions are close to those of pressure vessel steels. The results show that the model globally reproduces all the experimental tendencies, what has led us to propose mechanisms to explain the behaviours observed. (author)

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

    Science.gov (United States)

    Han, Xuesong

    2014-01-01

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

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

    Science.gov (United States)

    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.

  12. An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

    Directory of Open Access Journals (Sweden)

    Yan-Zi Yu

    2015-01-01

    Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

  13. Ionocovalency and Applications 1. Ionocovalency Model and Orbital Hybrid Scales

    Directory of Open Access Journals (Sweden)

    Yonghe Zhang

    2010-11-01

    Full Text Available Ionocovalency (IC, a quantitative dual nature of the atom, is defined and correlated with quantum-mechanical potential to describe quantitatively the dual properties of the bond. Orbiotal hybrid IC model scale, IC, and IC electronegativity scale, XIC, are proposed, wherein the ionicity and the covalent radius are determined by spectroscopy. Being composed of the ionic function I and the covalent function C, the model describes quantitatively the dual properties of bond strengths, charge density and ionic potential. Based on the atomic electron configuration and the various quantum-mechanical built-up dual parameters, the model formed a Dual Method of the multiple-functional prediction, which has much more versatile and exceptional applications than traditional electronegativity scales and molecular properties. Hydrogen has unconventional values of IC and XIC, lower than that of boron. The IC model can agree fairly well with the data of bond properties and satisfactorily explain chemical observations of elements throughout the Periodic Table.

  14. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

    The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)

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

    Science.gov (United States)

    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

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

    International Nuclear Information System (INIS)

    Ma Wei; Zhang Fan; Meng Sheng

    2014-01-01

    Recent progress in dye-sensitized solar cells (DSC) research is reviewed, focusing on atomic-scale investigations of the interface electronic structures and dynamical processes, including the structure of dye adsorption onto TiO 2 , ultrafast electron injection, hot-electron injection, multiple-exciton generation, and electron—hole recombination. Advanced experimental techniques and theoretical approaches are briefly summarized, and then progressive achievements in photovoltaic device optimization based on insights from atomic scale investigations are introduced. Finally, some challenges and opportunities for further improvement of dye solar cells are presented. (invited review — international conference on nanoscience and technology, china 2013)

  17. Atomic structure of graphene supported heterogeneous model catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Franz, Dirk

    2017-04-15

    Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp{sup 2} → sp{sup 3}) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure

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

    Science.gov (United States)

    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.

  19. Recent advances in atomic-scale spin-polarized scanning tunneling microscopy.

    Science.gov (United States)

    Smith, Arthur R; Yang, Rong; Yang, Haiqiang; Dick, Alexey; Neugebauer, Joerg; Lambrecht, Walter R L

    2005-02-01

    The Mn3N2 (010) surface has been studied using spin-polarized scanning tunneling microscopy at the atomic scale. The principle objective of this work is to elucidate the properties and potential of this technique to measure atomic-scale magnetic structures. The experimental approach involves the use of a combined molecular beam epitaxy/scanning tunneling microscopy system that allows the study of atomically clean magnetic surfaces. Several key findings have been obtained. First, both magnetic and non-magnetic atomic-scale information has been obtained in a single spin-polarized image. Magnetic modulation of the height profile having an antiferromagnetic super-period of c = 12.14 A (6 atomic rows) together with a non-magnetic superstructure having a period of c/2 = 6.07 A (3 atomic rows) was observed. Methods of separation of magnetic and non-magnetic profiles are presented. Second, bias voltage-dependent spin-polarized images show a reversal of the magnetic modulation at a particular voltage. This reversal is clearly due to a change in the sign of the magnetic term in the tunnel current. Since this term depends on both the tip's as well as the sample's magnetic local density of states, the reversal can be caused by either the sample or the tip. Third, the shape of the line profile was found to vary with the bias voltage, which is related to the energy-dependent spin contribution from the 2 chemically inequivalent Mn sites on the surface. Overall, the results shown here expand the application of the method of spin-polarized scanning tunneling microscopy to measure atomic-scale magnetic structures. (c) 2005 Wiley-Liss, Inc.

  20. Holographic models with anisotropic scaling

    Science.gov (United States)

    Brynjolfsson, E. J.; Danielsson, U. H.; Thorlacius, L.; Zingg, T.

    2013-12-01

    We consider gravity duals to d+1 dimensional quantum critical points with anisotropic scaling. The primary motivation comes from strongly correlated electron systems in condensed matter theory but the main focus of the present paper is on the gravity models in their own right. Physics at finite temperature and fixed charge density is described in terms of charged black branes. Some exact solutions are known and can be used to obtain a maximally extended spacetime geometry, which has a null curvature singularity inside a single non-degenerate horizon, but generic black brane solutions in the model can only be obtained numerically. Charged matter gives rise to black branes with hair that are dual to the superconducting phase of a holographic superconductor. Our numerical results indicate that holographic superconductors with anisotropic scaling have vanishing zero temperature entropy when the back reaction of the hair on the brane geometry is taken into account.

  1. Four-parameter analytical local model potential for atoms

    International Nuclear Information System (INIS)

    Fei, Yu; Jiu-Xun, Sun; Rong-Gang, Tian; Wei, Yang

    2009-01-01

    Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of X a method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schrödinger equation with a new form of potential function by Numerov's numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function. (atomic and molecular physics)

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

    Science.gov (United States)

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

    2017-01-03

    We present a study of the diffusion of krypton in 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 the interaction of vacancies with Kr atoms. We determined the preferred mechanism for Kr migration and the corresponding diffusion coefficient as a function of the oxygen chemical potential 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. The mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe.

  3. Quantitative atom probe analysis of nanostructure containing clusters and precipitates with multiple length scales

    International Nuclear Information System (INIS)

    Marceau, R.K.W.; Stephenson, L.T.; Hutchinson, C.R.; Ringer, S.P.

    2011-01-01

    A model Al-3Cu-(0.05 Sn) (wt%) alloy containing a bimodal distribution of relatively shear-resistant θ' precipitates and shearable GP zones is considered in this study. It has recently been shown that the addition of the GP zones to such microstructures can lead to significant increases in strength without a decrease in the uniform elongation. In this study, atom probe tomography (APT) has been used to quantitatively characterise the evolution of the GP zones and the solute distribution in the bimodal microstructure as a function of applied plastic strain. Recent nuclear magnetic resonance (NMR) analysis has clearly shown strain-induced dissolution of the GP zones, which is supported by the current APT data with additional spatial information. There is significant repartitioning of Cu from the GP zones into the solid solution during deformation. A new approach for cluster finding in APT data has been used to quantitatively characterise the evolution of the sizes and shapes of the Cu containing features in the solid solution solute as a function of applied strain. -- Research highlights: → A new approach for cluster finding in atom probe tomography (APT) data has been used to quantitatively characterise the evolution of the sizes and shapes of the Cu containing features with multiple length scales. → In this study, a model Al-3Cu-(0.05 Sn) (wt%) alloy containing a bimodal distribution of relatively shear-resistant θ' precipitates and shearable GP zones is considered. → APT has been used to quantitatively characterise the evolution of the GP zones and the solute distribution in the bimodal microstructure as a function of applied plastic strain. → It is clearly shown that there is strain-induced dissolution of the GP zones with significant repartitioning of Cu from the GP zones into the solid solution during deformation.

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

    Science.gov (United States)

    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

  5. Visible Light Emission from Atomic Scale Patterns Fabricated by the Scanning Tunneling Microscope

    DEFF Research Database (Denmark)

    Thirstrup, C.; Sakurai, M.; Stokbro, Kurt

    1999-01-01

    Scanning tunneling microscope (STM) induced light emission from artificial atomic scale structures comprising silicon dangling bonds on hydrogen-terminated Si(001) surfaces has been mapped spatially and analyzed spectroscopically in the visible spectral range. The light emission is based on a novel...

  6. Atomic-scale structure and electrostatics of anionic palmitoyloleoylphosphatidylglycerol lipid bilayers with Na+ counterions

    NARCIS (Netherlands)

    Zhao, W.; Róg, T.; Gurtovenko, A.A.; Vattulainen, I.; Karttunen, M.E.J.

    2007-01-01

    Anionic palmitoyloleoylphosphatidylglycerol (POPG) is one of the most abundant lipids in nature, yet its atomic-scale properties have not received significant attention. Here we report extensive 150-ns molecular dynamics simulations of a pure POPG lipid membrane with sodium counterions. It turns out

  7. Recurrence spectroscopy of atoms in electric fields: Failure of classical scaling laws near bifurcations

    International Nuclear Information System (INIS)

    Shaw, J.A.; Robicheaux, F.

    1998-01-01

    The photoabsorption spectra of atoms in a static external electric field shows modulations from recurrences: electron waves that go out from and return to the vicinity of the atomic core. Closed-orbit theory predicts the amplitudes and phases of these modulations in terms of closed classical orbits. A classical scaling law relates the properties of a closed orbit at one energy and field strength to its properties at another energy and field strength at fixed scaled energy ε=EF -1/2 . The scaling law states that the recurrence strength of orbits along the electric field axis scale as F 1/4 . We show how this law fails near bifurcations when the effective Planck constant ℎ≡ℎF 1/4 increases with increasing field at fixed ε. The recurrences of orbits away from the axis scale as F 1/8 in accordance with the classical prediction. These deviations from the classical scaling law are important in interpreting the recurrence spectra of atoms in current experiments. This leads to an extension of the uniform approximation developed by Gao and Delos [Phys. Rev. A 56, 356 (1997)] to complex momenta. copyright 1998 The American Physical Society

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

    Science.gov (United States)

    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.

  9. Molecular scale modeling of polymer imprint nanolithography.

    Science.gov (United States)

    Chandross, Michael; Grest, Gary S

    2012-01-10

    We present the results of large-scale molecular dynamics simulations of two different nanolithographic processes, step-flash imprint lithography (SFIL), and hot embossing. We insert rigid stamps into an entangled bead-spring polymer melt above the glass transition temperature. After equilibration, the polymer is then hardened in one of two ways, depending on the specific process to be modeled. For SFIL, we cross-link the polymer chains by introducing bonds between neighboring beads. To model hot embossing, we instead cool the melt to below the glass transition temperature. We then study the ability of these methods to retain features by removing the stamps, both with a zero-stress removal process in which stamp atoms are instantaneously deleted from the system as well as a more physical process in which the stamp is pulled from the hardened polymer at fixed velocity. We find that it is necessary to coat the stamp with an antifriction coating to achieve clean removal of the stamp. We further find that a high density of cross-links is necessary for good feature retention in the SFIL process. The hot embossing process results in good feature retention at all length scales studied as long as coated, low surface energy stamps are used.

  10. New theoretical approaches to atomic and molecular dynamics triggered by ultrashort light pulses on the atto- to picosecond time scale

    International Nuclear Information System (INIS)

    Pabst, Stefan Ulf

    2013-04-01

    The concept of atoms as the building blocks of matter has existed for over 3000 years. A revolution in the understanding and the description of atoms and molecules has occurred in the last century with the birth of quantum mechanics. After the electronic structure was understood, interest in studying the dynamics of electrons, atoms, and molecules increased. However, time-resolved investigations of these ultrafast processes were not possible until recently. The typical time scale of atomic and molecular processes is in the picosecond to attosecond realm. Tremendous technological progress in recent years makes it possible to generate light pulses on these time scales. With such ultrashort pulses, atomic and molecular dynamics can be triggered, watched, and controlled. Simultaneously, the need rises for theoretical models describing the underlying mechanisms. This doctoral thesis focuses on the development of theoretical models which can be used to study the dynamical behavior of electrons, atoms, and molecules in the presence of ultrashort light pulses. Several examples are discussed illustrating how light pulses can trigger and control electronic, atomic, and molecular motions. In the first part of this work, I focus on the rotational motion of asymmetric molecules, which happens on picosecond and femtosecond time scales. Here, the aim is to align all three axes of the molecule as well as possible. To investigate theoretically alignment dynamics, I developed a program that can describe alignment motion ranging from the impulsive to the adiabatic regime. The asymmetric molecule SO 2 is taken as an example to discuss strategies of optimizing 3D alignment without the presence of an external field (i.e., field-free alignment). Field-free alignment is particularly advantageous because subsequent experiments on the aligned molecule are not perturbed by the aligning light pulse. Wellaligned molecules in the gas phase are suitable for diffraction experiments. From the

  11. New theoretical approaches to atomic and molecular dynamics triggered by ultrashort light pulses on the atto- to picosecond time scale

    Energy Technology Data Exchange (ETDEWEB)

    Pabst, Stefan Ulf

    2013-04-15

    The concept of atoms as the building blocks of matter has existed for over 3000 years. A revolution in the understanding and the description of atoms and molecules has occurred in the last century with the birth of quantum mechanics. After the electronic structure was understood, interest in studying the dynamics of electrons, atoms, and molecules increased. However, time-resolved investigations of these ultrafast processes were not possible until recently. The typical time scale of atomic and molecular processes is in the picosecond to attosecond realm. Tremendous technological progress in recent years makes it possible to generate light pulses on these time scales. With such ultrashort pulses, atomic and molecular dynamics can be triggered, watched, and controlled. Simultaneously, the need rises for theoretical models describing the underlying mechanisms. This doctoral thesis focuses on the development of theoretical models which can be used to study the dynamical behavior of electrons, atoms, and molecules in the presence of ultrashort light pulses. Several examples are discussed illustrating how light pulses can trigger and control electronic, atomic, and molecular motions. In the first part of this work, I focus on the rotational motion of asymmetric molecules, which happens on picosecond and femtosecond time scales. Here, the aim is to align all three axes of the molecule as well as possible. To investigate theoretically alignment dynamics, I developed a program that can describe alignment motion ranging from the impulsive to the adiabatic regime. The asymmetric molecule SO{sub 2} is taken as an example to discuss strategies of optimizing 3D alignment without the presence of an external field (i.e., field-free alignment). Field-free alignment is particularly advantageous because subsequent experiments on the aligned molecule are not perturbed by the aligning light pulse. Wellaligned molecules in the gas phase are suitable for diffraction experiments. From the

  12. Eulerian Multiphase Population Balance Model of Atomizing, Swirling Flows

    Directory of Open Access Journals (Sweden)

    Narayana P. Rayapati

    2011-06-01

    Full Text Available An Eulerian/Eulerian multiphase flow model coupled with a population balance model is used as the basis for numerical simulation of atomization in swirling flows. The objective of this exercise is to develop a methodology capable of predicting the local point-wise drop size distribution in a spray, such as would be measured by the Phase Doppler Particle Analyzer (PDA. Model predictions are compared to experimental measurements of particle size distributions in an air-blast atomizer spray to demonstrate good qualitative and quantitative agreement. It is observed that the dependence of velocity on drop size inherent in a multiphase description of the drop cloud appears necessary to capture some features of the experimental data. Using this model, we demonstrate the relative contributions of secondary atomization and transport to the variation observed in the downstream spray drop size distribution.

  13. Atom counting in HAADF STEM using a statistical model-based approach: methodology, possibilities, and inherent limitations.

    Science.gov (United States)

    De Backer, A; Martinez, G T; Rosenauer, A; Van Aert, S

    2013-11-01

    In the present paper, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. In order to count the number of atoms, it is assumed that the total scattered intensity scales with the number of atoms per atom column. These intensities are quantitatively determined using model-based statistical parameter estimation theory. The distribution describing the probability that intensity values are generated by atomic columns containing a specific number of atoms is inferred on the basis of the experimental scattered intensities. Finally, the number of atoms per atom column is quantified using this estimated probability distribution. The number of atom columns available in the observed STEM image, the number of components in the estimated probability distribution, the width of the components of the probability distribution, and the typical shape of a criterion to assess the number of components in the probability distribution directly affect the accuracy and precision with which the number of atoms in a particular atom column can be estimated. It is shown that single atom sensitivity is feasible taking the latter aspects into consideration. © 2013 Elsevier B.V. All rights reserved.

  14. Implementation of exterior complex scaling in B-splines to solve atomic and molecular collision problems

    International Nuclear Information System (INIS)

    McCurdy, C William; MartIn, Fernando

    2004-01-01

    B-spline methods are now well established as widely applicable tools for the evaluation of atomic and molecular continuum states. The mathematical technique of exterior complex scaling has been shown, in a variety of other implementations, to be a powerful method with which to solve atomic and molecular scattering problems, because it allows the correct imposition of continuum boundary conditions without their explicit analytic application. In this paper, an implementation of exterior complex scaling in B-splines is described that can bring the well-developed technology of B-splines to bear on new problems, including multiple ionization and breakup problems, in a straightforward way. The approach is demonstrated for examples involving the continuum motion of nuclei in diatomic molecules as well as electronic continua. For problems involving electrons, a method based on Poisson's equation is presented for computing two-electron integrals over B-splines under exterior complex scaling

  15. Atomic-scale epitaxial aluminum film on GaAs substrate

    Directory of Open Access Journals (Sweden)

    Yen-Ting Fan

    2017-07-01

    Full Text Available Atomic-scale metal films exhibit intriguing size-dependent film stability, electrical conductivity, superconductivity, and chemical reactivity. With advancing methods for preparing ultra-thin and atomically smooth metal films, clear evidences of the quantum size effect have been experimentally collected in the past two decades. However, with the problems of small-area fabrication, film oxidation in air, and highly-sensitive interfaces between the metal, substrate, and capping layer, the uses of the quantized metallic films for further ex-situ investigations and applications have been seriously limited. To this end, we develop a large-area fabrication method for continuous atomic-scale aluminum film. The self-limited oxidation of aluminum protects and quantizes the metallic film and enables ex-situ characterizations and device processing in air. Structure analysis and electrical measurements on the prepared films imply the quantum size effect in the atomic-scale aluminum film. Our work opens the way for further physics studies and device applications using the quantized electronic states in metals.

  16. Surface Adsorption in Nonpolarizable Atomic Models.

    Science.gov (United States)

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-09

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

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

    Science.gov (United States)

    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.

  18. Model for pairing phase transition in atomic nuclei

    International Nuclear Information System (INIS)

    Schiller, A.; Guttormsen, M.; Hjorth-Jensen, M.; Rekstad, J.; Siem, S.

    2002-01-01

    A model is developed which allows the investigation and classification of the pairing phase transition in atomic nuclei. The regions of the parameter space are discussed for which a pairing phase transition can be observed. The model parameters include number of particles, attenuation of pairing correlations with increasing seniority, single-particle level spacing, and pairing gap parameter

  19. Hirshfeld atom refinement for modelling strong hydrogen bonds.

    Science.gov (United States)

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

    2014-09-01

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

  20. Optical-model analysis of exotic atom data. Pt. 1

    International Nuclear Information System (INIS)

    Batty, C.J.

    1981-01-01

    Data for kaonic atoms are fitted using a simple optical model with a potential proportional to the nuclear density. Very satisfactory fits to strong interaction shift and width values are obtained but difficulties in fitting yield values indicate that the model is not completely satisfactory. The potential strength can be related to the free kaon-nucleon scattering lengths using a model due to Deloff. A good overall representation of the data is obtained with a black-sphere model. (orig.)

  1. Modeling noncontact atomic force microscopy resolution on corrugated surfaces

    Directory of Open Access Journals (Sweden)

    Kristen M. Burson

    2012-03-01

    Full Text Available Key developments in NC-AFM have generally involved atomically flat crystalline surfaces. However, many surfaces of technological interest are not atomically flat. We discuss the experimental difficulties in obtaining high-resolution images of rough surfaces, with amorphous SiO2 as a specific case. We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate (modeled as a sinusoid. The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface. Results also indicate a deviation from the Hamaker force law for a sphere interacting with a flat surface.

  2. Considerations about the atomic model of Bohr

    International Nuclear Information System (INIS)

    Levada, Celso Luis; Maceti, Huemerson; Lautenschleguer, Ivan Jose; De Magalhaes Oliveira Levada, Miriam

    2013-01-01

    The Bohr model, introduced in 1913, was the end result of very important work done by various scientists in the late nineteenth and early twentieth century. Isolated groups of investigators pursued different objectives and the genius Bohr led to a combination of a large number of knowledge to formulate the first hypothesis on the actual structure of the material.

  3. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  4. Gas Atomization of Aluminium Melts: Comparison of Analytical Models

    Directory of Open Access Journals (Sweden)

    Georgios Antipas

    2012-06-01

    Full Text Available A number of analytical models predicting the size distribution of particles during atomization of Al-based alloys by N2, He and Ar gases were compared. Simulations of liquid break up in a close coupled atomizer revealed that the finer particles are located near the center of the spray cone. Increasing gas injection pressures led to an overall reduction of particle diameters and caused a migration of the larger powder particles towards the outer boundary of the flow. At sufficiently high gas pressures the spray became monodisperse. The models also indicated that there is a minimum achievable mean diameter for any melt/gas system.

  5. Assessment of the Scales of Gilthead Seabream (Sparus aurata L. by Image Analysis and Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Francisco Casado

    2018-01-01

    Full Text Available Understanding the protective role of fish skin is critical to improving the development of aquaculture, since skin is the main surface that separates the animal from its always hazardous environment. Many techniques have been used for its study, but certain structural characteristics of fish skin still remain not clearly understood. That is the case with scales, which have always been attributed a mere protective role, but which are proving to have more functions than it was traditionally thought. To acquire a deeper knowledge, scales from six different regions of gilthead seabream (Sparus aurata L. were studied and measured by image analysis. Results prove that scales from the base of the dorsal fin are larger than those in other parts of the fish body while scales from the peduncle are the smallest of the skin. Furthermore, a technique relatively new in this field, known as atomic force microscopy (AFM, was used to obtain representations of the ultrastructure of the scales and measure certain features such as the circuli and the lines in the basal layer. The data obtained allowed us to compare the height of circuli among the different scales, showing that they were higher in scales from the dorsum and the operculum. The present results introduce a nanostructural model of the scales of gilthead seabream that might serve as a useful guideline for future studies.

  6. A multi scale model for small scale plasticity

    International Nuclear Information System (INIS)

    Zbib, Hussein M.

    2002-01-01

    Full text.A framework for investigating size-dependent small-scale plasticity phenomena and related material instabilities at various length scales ranging from the nano-microscale to the mesoscale is presented. The model is based on fundamental physical laws that govern dislocation motion and their interaction with various defects and interfaces. Particularly, a multi-scale model is developed merging two scales, the nano-microscale where plasticity is determined by explicit three-dimensional dislocation dynamics analysis providing the material length-scale, and the continuum scale where energy transport is based on basic continuum mechanics laws. The result is a hybrid simulation model coupling discrete dislocation dynamics with finite element analyses. With this hybrid approach, one can address complex size-dependent problems, including dislocation boundaries, dislocations in heterogeneous structures, dislocation interaction with interfaces and associated shape changes and lattice rotations, as well as deformation in nano-structured materials, localized deformation and shear band

  7. Universal scaling relations for the energies of many-electron Hooke atoms

    Science.gov (United States)

    Odriazola, A.; Solanpää, J.; Kylänpää, I.; González, A.; Räsänen, E.

    2017-04-01

    A three-dimensional harmonic oscillator consisting of N ≥2 Coulomb-interacting charged particles, often called a (many-electron) Hooke atom, is a popular model in computational physics for, e.g., semiconductor quantum dots and ultracold ions. Starting from Thomas-Fermi theory, we show that the ground-state energy of such a system satisfies a nontrivial relation: Eg s=ω N4 /3fg s(β N1 /2) , where ω is the oscillator strength, β is the ratio between Coulomb and oscillator characteristic energies, and fg s is a universal function. We perform extensive numerical calculations to verify the applicability of the relation. In addition, we show that the chemical potentials and addition energies also satisfy approximate scaling relations. In all cases, analytic expressions for the universal functions are provided. The results have predictive power in estimating the key ground-state properties of the system in the large-N limit, and can be used in the development of approximative methods in electronic structure theory.

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

    Science.gov (United States)

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

    2017-09-13

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

  9. Symmetry chains for the atomic shell model. I. Classification of symmetry chains for atomic configurations

    International Nuclear Information System (INIS)

    Gruber, B.; Thomas, M.S.

    1980-01-01

    In this article the symmetry chains for the atomic shell model are classified in such a way that they lead from the group SU(4l+2) to its subgroup SOsub(J)(3). The atomic configurations (nl)sup(N) transform like irreducible representations of the group SU(4l+2), while SOsub(J)(3) corresponds to total angular momentum in SU(4l+2). The defining matrices for the various embeddings are given for each symmetry chain that is obtained. These matrices also define the projection onto the weight subspaces for the corresponding subsymmetries and thus relate the various quantum numbers and determine the branching of representations. It is shown in this article that three (interrelated) symmetry chains are obtained which correspond to L-S coupling, j-j coupling, and a seniority dependent coupling. Moreover, for l<=6 these chains are complete, i.e., there are no other chains but these. In articles to follow, the symmetry chains that lead from the group SO(8l+5) to SOsub(J)(3) will be discussed, with the entire atomic shell transforming like an irreducible representation of SO(8l+5). The transformation properties of the states of the atomic shell will be determined according to the various symmetry chains obtained. The symmetry lattice discussed in this article forms a sublattice of the larger symmetry lattice with SO(8l+5) as supergroup. Thus the transformation properties of the states of the atomic configurations, according to the various symmetry chains discussed in this article, will be obtained too. (author)

  10. Scaling laws for modeling nuclear reactor systems

    International Nuclear Information System (INIS)

    Nahavandi, A.N.; Castellana, F.S.; Moradkhanian, E.N.

    1979-01-01

    Scale models are used to predict the behavior of nuclear reactor systems during normal and abnormal operation as well as under accident conditions. Three types of scaling procedures are considered: time-reducing, time-preserving volumetric, and time-preserving idealized model/prototype. The necessary relations between the model and the full-scale unit are developed for each scaling type. Based on these relationships, it is shown that scaling procedures can lead to distortion in certain areas that are discussed. It is advised that, depending on the specific unit to be scaled, a suitable procedure be chosen to minimize model-prototype distortion

  11. Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope

    Energy Technology Data Exchange (ETDEWEB)

    Quan, Wei; Lv, Lin, E-mail: lvlinlch1990@163.com; Liu, Baiqi [School of Instrument Science and Opto-Electronics Engineering, Beihang University, Beijing 100191 (China)

    2014-11-15

    In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.

  12. Capillary condensation in atomic scale friction: how water acts like a glue.

    Science.gov (United States)

    Jinesh, K B; Frenken, J W M

    2006-04-28

    We present atomic-scale friction force measurements that strongly suggest that the capillary condensation of water between a tungsten tip and a graphite surface leads to the formation of ice at room temperature. This phenomenon increases the friction force, introduces a short-term memory in the form of an elastic response against shearing, and allows us to "write" a temporary line of ice on a hydrophobic surface. Rearrangements of the condensate are shown to take place on a surprisingly slow time scale of seconds.

  13. Classroom: inexpensive models for teaching atomic structure and ...

    African Journals Online (AJOL)

    Classroom: inexpensive models for teaching atomic structure and compounds at junior secondary school level of education. WHK Hordzi, BA Mensah. Abstract. No Abstract. Global Journal of Educational Research Vol. 2(1&2) 2003: 33-40. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL ...

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

    Science.gov (United States)

    Suri, Pranav Kumar

    Advancements in the electron microscopy capabilities - aberration-corrected imaging, monochromatic spectroscopy, direct-electron detectors - have enabled routine visualization of atomic-scale processes with millisecond temporal resolutions in this decade. This, combined with progress in the transmission electron microscopy (TEM) specimen holder technology and nanofabrication techniques, allows comprehensive experiments on a wide range of materials in various phases via in situ methods. The development of ultrafast (sub-nanosecond) time-resolved TEM with ultrafast electron microscopy (UEM) has further pushed the envelope of in situ TEM to sub-nanosecond temporal resolution while maintaining sub-nanometer spatial resolution. A plethora of materials phenomena - including electron-phonon coupling, phonon transport, first-order phase transitions, bond rotation, plasmon dynamics, melting, and dopant atoms arrangement - are not yet clearly understood and could be benefitted with the current in situ TEM capabilities having atomic-level and ultrafast precision. Better understanding of these phenomena and intrinsic material dynamics (e.g. how phonons propagate in a material, what time-scales are involved in a first-order phase transition, how fast a material melts, where dopant atoms sit in a crystal) in new-generation and technologically important materials (e.g. two-dimensional layered materials, semiconductor and magnetic devices, rare-earth-element-free permanent magnets, unconventional superconductors) could bring a paradigm shift in their electronic, structural, magnetic, thermal and optical applications. Present research efforts, employing cutting-edge static and dynamic in situ electron microscopy resources at the University of Minnesota, are directed towards understanding the atomic-scale crystallographic structural transition and phonon transport in an iron-pnictide parent compound LaFeAsO, studying the mechanical stability of fast moving hard-drive heads in heat

  15. Direct characterization of spin-transfer switching of nano-scale magnetic tunnel junctions using a conductive atomic force microscope

    International Nuclear Information System (INIS)

    Lee, Jia-Mou; Yang, Dong-Chin; Lee, Ching-Ming; Ye, Lin-Xiu; Chang, Yao-Jen; Wu, Te-ho; Lee, Yen-Chi; Wu, Jong-Ching

    2013-01-01

    We present an alternative method of spin-transfer-induced magnetization switching for magnetic tunnel junctions (MTJs) using a conductive atomic force microscope (CAFM) with pulsed current. The nominal MTJ cells' dimensions were 200 × 400 nm 2 . The AFM probes were coated with a Pt layer via sputtering to withstand up to several milliamperes. The pulsed current measurements, with pulse duration varying from 5 to 300 ms, revealed a magnetoresistance ratio of up to 120%, and an estimated intrinsic switching current density, based on the thermal activation model, of 3.94 MA cm −2 . This method demonstrates the potential skill to characterize nanometre-scale magnetic devices. (paper)

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

    Energy Technology Data Exchange (ETDEWEB)

    Hatami, F.; Feghhi, S.A.H., E-mail: a.feghhi@gmail.com; Arjhangmehr, A., E-mail: ms.arjangmehr@gmail.com; Esfandiarpour, A.

    2016-11-15

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

  17. A collisional-radiative average atom model for hot plasmas

    International Nuclear Information System (INIS)

    Rozsnyai, B.F.

    1996-01-01

    A collisional-radiative 'average atom' (AA) model is presented for the calculation of opacities of hot plasmas not in the condition of local thermodynamic equilibrium (LTE). The electron impact and radiative rate constants are calculated using the dipole oscillator strengths of the average atom. A key element of the model is the photon escape probability which at present is calculated for a semi infinite slab. The Fermi statistics renders the rate equation for the AA level occupancies nonlinear, which requires iterations until the steady state. AA level occupancies are found. Detailed electronic configurations are built into the model after the self-consistent non-LTE AA state is found. The model shows a continuous transition from the non-LTE to the LTE state depending on the optical thickness of the plasma. 22 refs., 13 figs., 1 tab

  18. Atomic Data and Modelling for Fusion: the ADAS Project

    International Nuclear Information System (INIS)

    Summers, H. P.; O'Mullane, M. G.

    2011-01-01

    The paper is an update on the Atomic Data and Analysis Structure, ADAS, since ICAM-DATA06 and a forward look to its evolution in the next five years. ADAS is an international project supporting principally magnetic confinement fusion research. It has participant laboratories throughout the world, including ITER and all its partner countries. In parallel with ADAS, the ADAS-EU Project provides enhanced support for fusion research at Associated Laboratories and Universities in Europe and ITER. OPEN-ADAS, sponsored jointly by the ADAS Project and IAEA, is the mechanism for open access to principal ADAS atomic data classes and facilitating software for their use. EXTENDED-ADAS comprises a variety of special, integrated application software, beyond the purely atomic bounds of ADAS, tuned closely to specific diagnostic analyses and plasma models.The current scientific content and scope of these various ADAS and ADAS related activities are briefly reviewed. These span a number of themes including heavy element spectroscopy and models, charge exchange spectroscopy, beam emission spectroscopy and special features which provide a broad baseline of atomic modelling and support. Emphasis will be placed on 'lifting the fundamental data baseline'--a principal ADAS task for the next few years. This will include discussion of ADAS and ADAS-EU coordinated and shared activities and some of the methods being exploited.

  19. Interfacial Thermal Transport via One-Dimensional Atomic Junction Model

    Directory of Open Access Journals (Sweden)

    Guohuan Xiong

    2018-03-01

    Full Text Available In modern information technology, as integration density increases rapidly and the dimension of materials reduces to nanoscale, interfacial thermal transport (ITT has attracted widespread attention of scientists. This review introduces the latest theoretical development in ITT through one-dimensional (1D atomic junction model to address the thermal transport across an interface. With full consideration of the atomic structures in interfaces, people can apply the 1D atomic junction model to investigate many properties of ITT, such as interfacial (Kapitza resistance, nonlinear interface, interfacial rectification, and phonon interference, and so on. For the ballistic ITT, both the scattering boundary method (SBM and the non-equilibrium Green’s function (NEGF method can be applied, which are exact since atomic details of actual interfaces are considered. For interfacial coupling case, explicit analytical expression of transmission coefficient can be obtained and it is found that the thermal conductance maximizes at certain interfacial coupling (harmonic mean of the spring constants of the two leads and the transmission coefficient is not a monotonic decreasing function of phonon frequency. With nonlinear interaction—phonon–phonon interaction or electron–phonon interaction at interface, the NEGF method provides an efficient way to study the ITT. It is found that at weak linear interfacial coupling, the nonlinearity can improve the ITT, but it depresses the ITT in the case of strong-linear coupling. In addition, the nonlinear interfacial coupling can induce thermal rectification effect. For interfacial materials case which can be simulated by a two-junction atomic chain, phonons show interference effect, and an optimized thermal coupler can be obtained by tuning its spring constant and atomic mass.

  20. Atomic process calculations in hot dense plasmas using average atom models

    International Nuclear Information System (INIS)

    Velarde, G.; Aragones, J.M.; Gamez, L.; Honrubia, J.J.; Martinez-Val, J.M.; Minguez, E.; Ocana, J.L.; Perlado, J.M.; Serrano, J.F.

    1987-01-01

    During the past years, an important effort has been devoted in the authors Institute to develop the NORCLA code, which in the first version was characterized by the following features: one-dimensional lagrangian mesh; equilibrium between radiation, ion and electron species; local alpha energy deposition; neutron transport by the discrete ordinates method and analytical equation of state, opacities and conductivities. In the successive versions of NORCLA, EOS and electron conductivities were modified by the pressure ionization and degeneracy corrections; a module was also developed for computing the energy deposition of the incident ion beams coupled to the energy equation, and a code to calculate the alpha particle transport and energy deposition. Recently, a 3T version of the NORCLA code, with tabular EOS, opacities and conductivities, laser ray tracing and suprathermal electrons transport has been produced. In this article, the atomic physic models developed to determine more accurate the atomic data, such as EOS and opacities are explained, giving a brief description and a comparison of them. As a result of this development, a DENIM Atomic Data Library is being generated, taking some data and procedures from the SESAME Library. This library is presented, including a comparison of the opacity data for aluminium and iron at different densities and temperatures. Conclusions about this work are presented, and the ongoing developments summarized

  1. Josephson current at atomic scale: Tunneling and nanocontacts using a STM

    International Nuclear Information System (INIS)

    Rodrigo, J.G.; Crespo, V.; Vieira, S.

    2006-01-01

    Using a scanning tunneling microscope, STM, with a superconducting tip, we have measured the Josephson current in atomic size tunnel junctions and contacts with a small number of quantum channels of conduction. We analyze our results in terms of the Ivanchenko and Zil'berman model for phase diffusion. The effect of the thermal energy and the electromagnetic environment on the Josephson current is discussed in terms of the transmissions of the individual quantum channels. These results suppose an initial step to the control of Scanning Josephson Spectroscopy at atomic level

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

    Science.gov (United States)

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

    2017-06-01

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

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

    Science.gov (United States)

    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.

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

    Directory of Open Access Journals (Sweden)

    A. Ajoy

    2015-01-01

    Full Text Available 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.

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

    Science.gov (United States)

    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 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 high-temperature viscoelastic relaxation data. An interesting information gained from MD is that sliding at grain boundaries is essentially controlled by the internal friction between the intergranular phase and the grain edges.

  6. Spatial scale separation in regional climate modelling

    Energy Technology Data Exchange (ETDEWEB)

    Feser, F.

    2005-07-01

    In this thesis the concept of scale separation is introduced as a tool for first improving regional climate model simulations and, secondly, to explicitly detect and describe the added value obtained by regional modelling. The basic idea behind this is that global and regional climate models have their best performance at different spatial scales. Therefore the regional model should not alter the global model's results at large scales. The for this purpose designed concept of nudging of large scales controls the large scales within the regional model domain and keeps them close to the global forcing model whereby the regional scales are left unchanged. For ensemble simulations nudging of large scales strongly reduces the divergence of the different simulations compared to the standard approach ensemble that occasionally shows large differences for the individual realisations. For climate hindcasts this method leads to results which are on average closer to observed states than the standard approach. Also the analysis of the regional climate model simulation can be improved by separating the results into different spatial domains. This was done by developing and applying digital filters that perform the scale separation effectively without great computational effort. The separation of the results into different spatial scales simplifies model validation and process studies. The search for 'added value' can be conducted on the spatial scales the regional climate model was designed for giving clearer results than by analysing unfiltered meteorological fields. To examine the skill of the different simulations pattern correlation coefficients were calculated between the global reanalyses, the regional climate model simulation and, as a reference, of an operational regional weather analysis. The regional climate model simulation driven with large-scale constraints achieved a high increase in similarity to the operational analyses for medium-scale 2 meter

  7. Squeezing effects of an atom laser: Beyond the linear model

    International Nuclear Information System (INIS)

    Jing Hui; Ge Molin; Chen Jingling

    2002-01-01

    We investigate the quantum dynamics and statistics of an atom laser by taking into account binary atom-atom collisions. The rotating wave approximation Hamiltonian of the system is solved analytically . We show that the nonlinear atom-atom interactions could yield periodic quadrature squeezing effects in the atom laser output beam, although the input radio frequency field is in a Glauber coherent state

  8. Review of chip-scale atomic clocks based on coherent population trapping

    International Nuclear Information System (INIS)

    Wang Zhong

    2014-01-01

    Research on chip-scale atomic clocks (CSACs) based on coherent population trapping (CPT) is reviewed. The background and the inspiration for the research are described, including the important schemes proposed to improve the CPT signal quality, the selection of atoms and buffer gases, and the development of micro-cell fabrication. With regard to the reliability, stability, and service life of the CSACs, the research regarding the sensitivity of the CPT resonance to temperature and laser power changes is also reviewed, as well as the CPT resonance's collision and light of frequency shifts. The first generation CSACs have already been developed but its characters are still far from our expectations. Our conclusion is that miniaturization and power reduction are the most important aspects calling for further research. (review)

  9. Modeling and simulation with operator scaling

    OpenAIRE

    Cohen, Serge; Meerschaert, Mark M.; Rosiński, Jan

    2010-01-01

    Self-similar processes are useful in modeling diverse phenomena that exhibit scaling properties. Operator scaling allows a different scale factor in each coordinate. This paper develops practical methods for modeling and simulating stochastic processes with operator scaling. A simulation method for operator stable Levy processes is developed, based on a series representation, along with a Gaussian approximation of the small jumps. Several examples are given to illustrate practical application...

  10. A SUB-GRID VOLUME-OF-FLUIDS (VOF) MODEL FOR MIXING IN RESOLVED SCALE AND IN UNRESOLVED SCALE COMPUTATIONS

    International Nuclear Information System (INIS)

    Vold, Erik L.; Scannapieco, Tony J.

    2007-01-01

    A sub-grid mix model based on a volume-of-fluids (VOF) representation is described for computational simulations of the transient mixing between reactive fluids, in which the atomically mixed components enter into the reactivity. The multi-fluid model allows each fluid species to have independent values for density, energy, pressure and temperature, as well as independent velocities and volume fractions. Fluid volume fractions are further divided into mix components to represent their 'mixedness' for more accurate prediction of reactivity. Time dependent conversion from unmixed volume fractions (denoted cf) to atomically mixed (af) fluids by diffusive processes is represented in resolved scale simulations with the volume fractions (cf, af mix). In unresolved scale simulations, the transition to atomically mixed materials begins with a conversion from unmixed material to a sub-grid volume fraction (pf). This fraction represents the unresolved small scales in the fluids, heterogeneously mixed by turbulent or multi-phase mixing processes, and this fraction then proceeds in a second step to the atomically mixed fraction by diffusion (cf, pf, af mix). Species velocities are evaluated with a species drift flux, ρ i u di = ρ i (u i -u), used to describe the fluid mixing sources in several closure options. A simple example of mixing fluids during 'interfacial deceleration mixing with a small amount of diffusion illustrates the generation of atomically mixed fluids in two cases, for resolved scale simulations and for unresolved scale simulations. Application to reactive mixing, including Inertial Confinement Fusion (ICF), is planned for future work.

  11. Quantum simulation of transverse Ising models with Rydberg atoms

    Science.gov (United States)

    Schauss, Peter

    2018-04-01

    Quantum Ising models are canonical models for the study of quantum phase transitions (Sachdev 1999 Quantum Phase Transitions (Cambridge: Cambridge University Press)) and are the underlying concept for many analogue quantum computing and quantum annealing ideas (Tanaka et al Quantum Spin Glasses, Annealing and Computation (Cambridge: Cambridge University Press)). Here we focus on the implementation of finite-range interacting Ising spin models, which are barely tractable numerically. Recent experiments with cold atoms have reached the interaction-dominated regime in quantum Ising magnets via optical coupling of trapped neutral atoms to Rydberg states. This approach allows for the tunability of all relevant terms in an Ising spin Hamiltonian with 1/{r}6 interactions in transverse and longitudinal fields. This review summarizes the recent progress of these implementations in Rydberg lattices with site-resolved detection. Strong correlations in quantum Ising models have been observed in several experiments, starting from a single excitation in the superatom regime up to the point of crystallization. The rapid progress in this field makes spin systems based on Rydberg atoms a promising platform for quantum simulation because of the unmatched flexibility and strength of interactions combined with high control and good isolation from the environment.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  14. Extended Hubbard models for ultracold atoms in optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Juergensen, Ole

    2015-06-05

    In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.

  15. Extended Hubbard models for ultracold atoms in optical lattices

    International Nuclear Information System (INIS)

    Juergensen, Ole

    2015-01-01

    In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.

  16. The Chocolate Shop and Atomic Orbitals: A New Atomic Model Created by High School Students to Teach Elementary Students

    Science.gov (United States)

    Liguori, Lucia

    2014-01-01

    Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…

  17. Ultrafast, laser-based, x-ray science: the dawn of atomic-scale cinematography

    International Nuclear Information System (INIS)

    Barty, C.P.J.

    2000-01-01

    The characteristics of ultrafast chirped pulse amplification systems are reviewed. Application of ultrafast chirped pulse amplification to the generation of femtosecond, incoherent, 8-keV line radiation is outlined and the use of femtosecond laser-based, x-rays for novel time-resolved diffraction studies of crystalline dynamics with sub-picosecond temporal resolution and sub-picometer spatial resolution is reviewed in detail. Possible extensions of laser-based, x-ray technology and evaluation of alternative x-ray approaches for time-resolved studies of the atomic scale dynamics are given. (author)

  18. Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms

    DEFF Research Database (Denmark)

    Sørensen, Mads Reinholdt; Brandbyge, Mads; Jacobsen, Karsten Wedel

    1998-01-01

    We have simulated the mechanical deformation of atomic-scale metallic contacts under tensile strain using molecular dynamics and effective medium theory potentials. The evolution of the structure of the contacts and the underlying deformation mechanisms are described along with the calculated......, but vacancies can be permanently present. The transition states and energies for slip mechanisms have been determined using the nudged elastic band method, and we find a size-dependent crossover from a dislocation-mediated slip to a homogeneous slip when the contact diameter becomes less than a few nm. We show...

  19. General Atomic Reprocessing Pilot Plant: engineering-scale dissolution system description

    International Nuclear Information System (INIS)

    Yip, H.H.

    1979-04-01

    In February 1978, a dissolver-centrifuge system was added to the cold reprocessing pilot plant at General Atomic Company, which completed the installation of an HTGR fuel head-end reprocessing pilot plant. This report describes the engineering-scale equipment in the pilot plant and summarizes the design features derived from development work performed in the last few years. The dissolver operating cycles for both thorium containing BISO and uranium containinng WAR fissile fuels are included. A continuous vertical centrifuge is used to clarify the resultant dissolver product solution. Process instrumentation and controls for the system reflect design philosophy suitable for remote operation

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

    Energy Technology Data Exchange (ETDEWEB)

    Niu, Rongmei; Han, Ke, E-mail: han@magnet.fsu.edu; Su, Yi-Feng; Salters, Vincent J. [National High Magnetic Field Laboratory, 1800 E. Paul Dirac Drive, Tallahassee, Florida 32310 (United States)

    2014-01-06

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

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

    Science.gov (United States)

    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.

  2. Ultrafast, laser-based, x-ray science: the dawn of atomic-scale cinematography

    Energy Technology Data Exchange (ETDEWEB)

    Barty, C.P.J. [University of California, Department of Applied Mechanics and Engineering Science, Urey Hall, Mali Code 0339, San Diego, La Jolla, CA (United States)

    2000-03-01

    The characteristics of ultrafast chirped pulse amplification systems are reviewed. Application of ultrafast chirped pulse amplification to the generation of femtosecond, incoherent, 8-keV line radiation is outlined and the use of femtosecond laser-based, x-rays for novel time-resolved diffraction studies of crystalline dynamics with sub-picosecond temporal resolution and sub-picometer spatial resolution is reviewed in detail. Possible extensions of laser-based, x-ray technology and evaluation of alternative x-ray approaches for time-resolved studies of the atomic scale dynamics are given. (author)

  3. Macromolecular refinement by model morphing using non-atomic parameterizations.

    Science.gov (United States)

    Cowtan, Kevin; Agirre, Jon

    2018-02-01

    Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature factor to better explain the structure factors. Varying the size of the region which determines the parameters at a particular position in the map allows the method to be applied at different resolutions without the use of restraints. Potential applications include initial refinement of molecular-replacement models with domain motions, and potentially the use of electron density from other sources such as electron cryo-microscopy (cryo-EM) as the refinement model.

  4. A Comprehensive X-Ray Absorption Model for Atomic Oxygen

    Science.gov (United States)

    Gorczyca, T. W.; Bautista, M. A.; Hasoglu, M. F.; Garcia, J.; Gatuzz, E.; Kaastra, J. S.; Kallman, T. R.; Manson, S. T.; Mendoza, C.; Raassen, A. J. J.; hide

    2013-01-01

    An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

  5. Multi-atom Jaynes-Cummings model with nonlinear effects

    International Nuclear Information System (INIS)

    Aleixo, Armando Nazareno Faria; Balantekin, Akif Baha; Ribeiro, Marco Antonio Candido

    2001-01-01

    The standard Jaynes-Cummings (JC) model and its extensions, normally used in quantum optics, idealizes the interaction of matter with electromagnetic radiation by a simple Hamiltonian of a two-level atom coupled to a single bosonic mode. This Hamiltonian has a fundamental importance to the field of quantum optics and it is a central ingredient in the quantized description of any optical system involving the interaction between light and atoms. The JC Hamiltonian defines a molecule, a composite system formed from the coupling of a two-state system and a quantized harmonic oscillator. For this Hamiltonian, mostly the single-particle situation has been studied. This model can also be extended for the situation where one has N two-level systems, which interact only with the electromagnetic radiation. In this case the effects of the spatial distribution of the particles it is not taken into account and the spin angular momentum S-circumflex i of each particle contributes to form a total angular momentum J-circumflex of the system. When one considers the effects due to the spatial variation in the field intensity in a nonlinear medium it is necessary to further add a Kerr term to the standard JC Hamiltonian. This kind of nonlinear JC Hamiltonian is used in the study of micro masers. Another nonlinear variant of the JC model takes the coupling between matter and the radiation to depend on the intensity of the electromagnetic field. This model is interesting since this kind of interaction means that effectively the coupling is proportional to the amplitude of the field representing a very simple case of a nonlinear interaction corresponding to a more realistic physical situation. In this work we solve exactly the problem of the interaction of a N two-level atoms with an electromagnetic radiation when nonlinear effects due to the spatial variation in the field intensity in a nonlinear Kerr medium and the dependence on the intensity of the electromagnetic field on the matter

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    The aim of this 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. According to our study, the salient features for the ternary alloy are a negative SRO parameter between Ni–Cr and a positive between Cr–Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni–Cr and Ni–Fe pairs and positive for Cr–Cr and Fe–Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. 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

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

    Science.gov (United States)

    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%.

  9. Laboratory studies on tropospheric iodine chemistry: bridging the atomic, molecular and particle scale

    Science.gov (United States)

    Gomez Martin, J.; Saunders, R. W.; Blitz, M. A.; Mahajan, A. S.; Plane, J. M.

    2008-12-01

    High mixing ratios of the iodine oxides IO and OIO have been observed in the polar, mid-latitude and tropical marine boundary layer (MBL). The impact of the iodine chemistry on the oxidizing capacity of the MBL is well documented. Moreover, there is evidence showing that the bursts of new particles measured in coastal regions are produced by the biogenic emission of iodine containing precursors, followed by the photochemical production and condensation of iodine oxide vapours. Airborne measurements of particle growth rates show that these particles can reach significant sizes where they can contribute to the regional aerosol loading, thus suggesting a potential impact on climate on a regional or global scale. Within the frame of the INSPECT project (INorganic Secondary Particle Evolution, Chemistry and Transport) we wish to understand at a fundamental level the tendency for the iodine oxides formed from IO and OIO recombination to condense into particles. Elemental analysis of iodine oxide particles (IOP) made in the laboratory shows that they have the empirical formula I2O5. The major question is how this happens: through formation of I2O5 in the gas phase, followed by polymerization, or by condensation of various IxOy to form amorphous iodine oxides, which subsequently rearrange to I2O5. We are studying the gas phase photochemistry leading to nucleation of IOP, their growth kinetics, aspects of their heterogeneous chemistry, and their properties as ice condensation nuclei. In order to bridge the molecular and the particle scales, a wide variety of techniques are being used, including CRDS, ARAS, LIF, UV-VIS spectroscopy, PI-TOF-MS and mobility particle size scanning. The results obtained so far provide new and interesting insights to the problem. From the gas phase point of view, a unit iodine atom quantum yield from OIO photolysis has been now established across its strong visible spectral bands. This result implies a short lifetime of OIO and explains why in

  10. Modelling of rate effects at multiple scales

    DEFF Research Database (Denmark)

    Pedersen, R.R.; Simone, A.; Sluys, L. J.

    2008-01-01

    , the length scale in the meso-model and the macro-model can be coupled. In this fashion, a bridging of length scales can be established. A computational analysis of  a Split Hopkinson bar test at medium and high impact load is carried out at macro-scale and meso-scale including information from  the micro-scale.......At the macro- and meso-scales a rate dependent constitutive model is used in which visco-elasticity is coupled to visco-plasticity and damage. A viscous length scale effect is introduced to control the size of the fracture process zone. By comparison of the widths of the fracture process zone...

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

    Science.gov (United States)

    Umeno, Akinori; Hirakawa, Kazuhiko

    2005-06-01

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

  12. Max Auwaerter symposium: spin mapping and spin manipulation on the atomic scale

    International Nuclear Information System (INIS)

    Wiesendanger, R.

    2008-01-01

    Full text: 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 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. 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. More recently, the development of subkelvin SP-STM has allowed studies of ground-state magnetic properties of individual magnetic adatoms on non-magnetic substrates as well as the magnetic interactions between them. Based on SP-STM experiments performed at temperatures of 300 mK, indirect magnetic exchange interactions at the sub-milli-electronvolt energy scale between individual paramagnetic adatoms as well as between adatoms and nearby magnetic nanostructures could directly be revealed in real space up to distances of several nanometers. In both cases we have observed an oscillatory behavior of the magnetic exchange coupling, alternating between ferromagnetic and antiferromagnetic, as a function of distance. Moreover, 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. 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

  13. Atomic scale 0-π transition and pairing symmetry in a Josephson junction with a ferromagnetic insulator

    International Nuclear Information System (INIS)

    Kawabata, S.; Kashiwaya, S.; Tanaka, Y.; Golubov, A. A.; Asano, Y.

    2011-01-01

    Full text: A superconducting ring with a π-junction made from superconductor (S) / ferromagnetic- metal (FM) / superconductor (S) exhibits a spontaneous current without an external magnetic field and the corresponding magnetic flux is half a flux quantum in the ground state. Such a π-ring provides so-called 'quiet qubit' that can be efficiently decoupled from the fluctuation of the external field. However, the usage of FM gives rise to strong Ohmic dissipation. Therefore, the realization of π-junctions without FM is highly desired for qubit applications. We theoretically consider the possibility of the π-junction formation in the mesoscopic Josephson junctions with ferromagnetic insulators (FI) by taking into account the band structure of such materials explicitly. In the case of the fully polarized FIs, e.g., La 2 BaCuO 5 (LBCO) and K 2 CuF 4 , we found the formation of a π-junction and a novel atomic-scale 0-π transition induced by increasing the FI thickness LF. In this talk, I will discuss a thermal stability and material-parameter dependences of the atomic-scale 0-π transition as well as possibility of the odd-frequency pairing in such systems. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Z. [School of Physics and Astronomy, Monash University, Clayton, Victoria 3800 (Australia); Weyland, M. [Monash Centre for Electron Microscopy, Monash University, Clayton, Victoria 3800 (Australia); Department of Materials Science and Engineering, Monash University, Clayton, Victoria 3800 (Australia); Sang, X.; Xu, W.; Dycus, J.H.; LeBeau, J.M. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695 (United States); D' Alfonso, A.J.; Allen, L.J. [School of Physics, University of Melbourne, Parkville, Victoria 3010 (Australia); Findlay, S.D., E-mail: scott.findlay@monash.edu [School of Physics and Astronomy, Monash University, Clayton, Victoria 3800 (Australia)

    2016-09-15

    Quantitative agreement on an absolute scale is demonstrated between experiment and simulation for two-dimensional, atomic-resolution elemental mapping via energy dispersive X-ray spectroscopy. This requires all experimental parameters to be carefully characterized. The agreement is good, but some discrepancies remain. The most likely contributing factors are identified and discussed. Previous predictions that increasing the probe forming aperture helps to suppress the channelling enhancement in the average signal are confirmed experimentally. It is emphasized that simple column-by-column analysis requires a choice of sample thickness that compromises between being thick enough to yield a good signal-to-noise ratio while being thin enough that the overwhelming majority of the EDX signal derives from the column on which the probe is placed, despite strong electron scattering effects. - Highlights: • Absolute scale quantification of 2D atomic-resolution EDX maps is demonstrated. • Factors contributing to remaining small quantitative discrepancies are identified. • Experiment confirms large probe-forming apertures suppress channelling enhancement. • The thickness range suitable for reliable column-by-column analysis is discussed.

  15. Model study in chemisorption: atomic hydrogen on beryllium clusters

    International Nuclear Information System (INIS)

    Bauschlicher, C.W. Jr.

    1976-08-01

    The interaction between atomic hydrogen and the (0001) surface of Be metal has been studied by ab initio electronic structure theory. Self-consistent-field (SCF) calculations have been performed using minimum, optimized minimum, double zeta and mixed basis sets for clusters as large as 22 Be atoms. The binding energy and equilibrium geometry (the distance to the surface) were determined for 4 sites. Both spatially restricted (the wavefunction was constrained to transform as one of the irreducible representations of the molecular point group) and unrestricted SCF calculations were performed. Using only the optimized minimum basis set, clusters containing as many as 22 beryllium atoms have been investigated. From a variety of considerations, this cluster is seen to be nearly converged within the model used, providing the most reliable results for chemisorption. The site dependence of the frequency is shown to be a geometrical effect depending on the number and angle of the bonds. The diffusion of atomic hydrogen through a perfect beryllium crystal is predicted to be energetically unfavorable. The cohesive energy, the ionization energy and the singlet-triplet separation were computed for the clusters without hydrogen. These quantities can be seen as a measure of the total amount of edge effects. The chemisorptive properties are not related to the total amount of edge effects, but rather the edge effects felt by the adsorbate bonding berylliums. This lack of correlation with the total edge effects illustrates the local nature of the bonding, further strengthening the cluster model for chemisorption. A detailed discussion of the bonding and electronic structure is included. The remaining edge effects for the Be 22 cluster are discussed

  16. Large Scale Computations in Air Pollution Modelling

    DEFF Research Database (Denmark)

    Zlatev, Z.; Brandt, J.; Builtjes, P. J. H.

    Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...

  17. One-scale supersymmetric inflationary models

    International Nuclear Information System (INIS)

    Bertolami, O.; Ross, G.G.

    1986-01-01

    The reheating phase is studied in a class of supergravity inflationary models involving a two-component hidden sector in which the scale of supersymmetry breaking and the scale generating inflation are related. It is shown that these models have an ''entropy crisis'' in which there is a large entropy release after nucleosynthesis leading to unacceptable low nuclear abundances. (orig.)

  18. A refined atomic scale model of the Saccharomyces cerevisiae K+-translocation protein Trk1p combined with experimental evidence confirms the role of selectivity filter glycines and other key residues

    Czech Academy of Sciences Publication Activity Database

    Zayats, Vasilina; Stockner, T.; Pandey, Saurabh Kumar; Woerz, K.; Ettrich, Rüdiger; Ludwig, J.

    2015-01-01

    Roč. 1848, č. 5 (2015), s. 1183-1195 ISSN 0005-2736 R&D Projects: GA ČR(CZ) GA13-21053S Institutional support: RVO:67179843 Keywords : molecular-dynamics simulations * potassium-transport * vibrio-alginolyticus * high-affinity * ion-channel * system * ktrab * prediction * symporters * currents * K+-translocation * Eukaryotic Trk * Saccharomyces cerevisiae * Homology modeling * Molecular dynamics * Selectivity filter Subject RIV: CE - Biochemistry Impact factor: 3.687, year: 2015

  19. Comparative Criticality Analysis of Two Monte Carlo Codes on Centrifugal Atomizer: MCNPS and SCALE

    International Nuclear Information System (INIS)

    Kang, H-S; Jang, M-S; Kim, S-R; Park, J-M; Kim, K-N

    2015-01-01

    There are two well-known Monte Carlo codes for criticality analysis, MCNP5 and SCALE. MCNP5 is a general-purpose Monte Carlo N-Particle code that can be used for neutron, photon, electron or coupled neutron / photon / electron transport, including the capability to calculate eigenvalues for critical system as a main analysis code. SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor physics, radiation shielding, radioactive source term characterization, and sensitivity and uncertainty analysis. SCALE was conceived and funded by US NRC to perform standardized computer analysis for licensing evaluation and is used widely in the world. We performed a validation test of MCNP5 and a comparative analysis of Monte Carlo codes, MCNP5 and SCALE, in terms of the critical analysis of centrifugal atomizer. In the criticality analysis using MCNP5 code, we obtained the statistically reliable results by using a large number of source histories per cycle and performing of uncertainty analysis

  20. Comparative Criticality Analysis of Two Monte Carlo Codes on Centrifugal Atomizer: MCNPS and SCALE

    Energy Technology Data Exchange (ETDEWEB)

    Kang, H-S; Jang, M-S; Kim, S-R [NESS, Daejeon (Korea, Republic of); Park, J-M; Kim, K-N [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-10-15

    There are two well-known Monte Carlo codes for criticality analysis, MCNP5 and SCALE. MCNP5 is a general-purpose Monte Carlo N-Particle code that can be used for neutron, photon, electron or coupled neutron / photon / electron transport, including the capability to calculate eigenvalues for critical system as a main analysis code. SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor physics, radiation shielding, radioactive source term characterization, and sensitivity and uncertainty analysis. SCALE was conceived and funded by US NRC to perform standardized computer analysis for licensing evaluation and is used widely in the world. We performed a validation test of MCNP5 and a comparative analysis of Monte Carlo codes, MCNP5 and SCALE, in terms of the critical analysis of centrifugal atomizer. In the criticality analysis using MCNP5 code, we obtained the statistically reliable results by using a large number of source histories per cycle and performing of uncertainty analysis.

  1. Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere

    International Nuclear Information System (INIS)

    Swaczyna, Paweł; Bzowski, Maciej

    2017-01-01

    Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10 6 times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.

  2. Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere

    Energy Technology Data Exchange (ETDEWEB)

    Swaczyna, Paweł; Bzowski, Maciej, E-mail: pswaczyna@cbk.waw.pl [Space Research Centre of the Polish Academy of Sciences (CBK PAN), Bartycka 18A, 00-716 Warsaw (Poland)

    2017-09-10

    Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10{sup 6} times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.

  3. Models of the atomic nucleus. With interactive software

    International Nuclear Information System (INIS)

    Cook, N.D.

    2006-01-01

    This book-and-CD-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus, a largely non-technical introduction to nuclear theory, explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously ''non-visual'' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on the accompanying CD. (orig.)

  4. Tetragonal fcc-Fe induced by κ -carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory

    Science.gov (United States)

    Liebscher, Christian H.; Yao, Mengji; Dey, Poulumi; Lipińska-Chwalek, Marta; Berkels, Benjamin; Gault, Baptiste; Hickel, Tilmann; Herbig, Michael; Mayer, Joachim; Neugebauer, Jörg; Raabe, Dierk; Dehm, Gerhard; Scheu, Christina

    2018-02-01

    Correlative scanning transmission electron microscopy, atom probe tomography, and density functional theory calculations resolve the correlation between elastic strain fields and local impurity concentrations on the atomic scale. The correlative approach is applied to coherent interfaces in a κ -carbide strengthened low-density steel and establishes a tetragonal distortion of fcc-Fe. An interfacial roughness of ˜1 nm and a localized carbon concentration gradient extending over ˜2 -3 nm is revealed, which originates from the mechano-chemical coupling between local strain and composition.

  5. Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

    Science.gov (United States)

    Filinov, A.; Bonitz, M.; Loffhagen, D.

    2018-06-01

    A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

  6. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    Science.gov (United States)

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  7. Many-electron model for multiple ionization in atomic collisions

    International Nuclear Information System (INIS)

    Archubi, C D; Montanari, C C; Miraglia, J E

    2007-01-01

    We have developed a many-electron model for multiple ionization of heavy atoms bombarded by bare ions. It is based on the transport equation for an ion in an inhomogeneous electronic density. Ionization probabilities are obtained by employing the shell-to-shell local plasma approximation with the Levine and Louie dielectric function to take into account the binding energy of each shell. Post-collisional contributions due to Auger-like processes are taken into account by employing recent photoemission data. Results for single-to-quadruple ionization of Ne, Ar, Kr and Xe by protons are presented showing a very good agreement with experimental data

  8. Many-electron model for multiple ionization in atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    Archubi, C D [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina); Montanari, C C [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina); Miraglia, J E [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina)

    2007-03-14

    We have developed a many-electron model for multiple ionization of heavy atoms bombarded by bare ions. It is based on the transport equation for an ion in an inhomogeneous electronic density. Ionization probabilities are obtained by employing the shell-to-shell local plasma approximation with the Levine and Louie dielectric function to take into account the binding energy of each shell. Post-collisional contributions due to Auger-like processes are taken into account by employing recent photoemission data. Results for single-to-quadruple ionization of Ne, Ar, Kr and Xe by protons are presented showing a very good agreement with experimental data.

  9. Terrestrial magnetospheric imaging: Numerical modeling of low energy neutral atoms

    International Nuclear Information System (INIS)

    Moore, K.R.; Funsten, H.O.; McComas, D.J.; Scime, E.E.; Thomsen, M.F.

    1993-01-01

    Imaging of the terrestrial magnetosphere can be performed by detection of low energy neutral atoms (LENAs) that are produced by charge exchange between magnetospheric plasma ions and cold neutral atoms of the Earth's geocorona. As a result of recent instrumentation advances it is now feasible to make energy-resolved measurements of LENAs from less than I key to greater than 30 key. To model expected LENA fluxes at a spacecraft, we initially used a simplistic, spherically symmetric magnetospheric plasma model. 6 We now present improved calculations of both hydrogen and oxygen line-of-sight LENA fluxes expected on orbit for various plasma regimes as predicted by the Rice University Magnetospheric Specification Model. We also estimate expected image count rates based on realistic instrument geometric factors, energy passbands, and image accumulation intervals. The results indicate that presently proposed LENA instruments are capable of imaging of storm time ring current and potentially even quiet time ring current fluxes, and that phenomena such as ion injections from the tail and subsequent drifts toward the dayside magnetopause may also be deduced

  10. Computer simulation of liquid cesium using embedded atom model

    International Nuclear Information System (INIS)

    Belashchenko, D K; Nikitin, N Yu

    2008-01-01

    The new method is presented for the inventing an embedded atom potential (EAM potential) for liquid metals. This method uses directly the pair correlation function (PCF) of the liquid metal near the melting temperature. Because of the specific analytic form of this EAM potential, the pair term of potential can be calculated using the pair correlation function and, for example, Schommers algorithm. Other parameters of EAM potential may be found using the potential energy, module of compression and pressure at some conditions, mainly near the melting temperature, at very high temperature or in strongly compressed state. We used the simple exponential formula for effective EAM electronic density and a polynomial series for embedding energy. Molecular dynamics method was applied with L. Verlet algorithm. A series of models with 1968 atoms in the basic cube was constructed in temperature interval 323-1923 K. The thermodynamic properties of liquid cesium, structure data and self-diffusion coefficients are calculated. In general, agreement between the model data and known experimental ones is reasonable. The evaluation is given for the critical temperature of cesium models with EAM potential

  11. Reduction of collisional-radiative models for transient, atomic plasmas

    Science.gov (United States)

    Abrantes, Richard June; Karagozian, Ann; Bilyeu, David; Le, Hai

    2017-10-01

    Interactions between plasmas and any radiation field, whether by lasers or plasma emissions, introduce many computational challenges. One of these computational challenges involves resolving the atomic physics, which can influence other physical phenomena in the radiated system. In this work, a collisional-radiative (CR) model with reduction capabilities is developed to capture the atomic physics at a reduced computational cost. Although the model is made with any element in mind, the model is currently supplemented by LANL's argon database, which includes the relevant collisional and radiative processes for all of the ionic stages. Using the detailed data set as the true solution, reduction mechanisms in the form of Boltzmann grouping, uniform grouping, and quasi-steady-state (QSS), are implemented to compare against the true solution. Effects on the transient plasma stemming from the grouping methods are compared. Distribution A: Approved for public release; unlimited distribution, PA (Public Affairs) Clearance Number 17449. This work was supported by the Air Force Office of Scientific Research (AFOSR), Grant Number 17RQCOR463 (Dr. Jason Marshall).

  12. Calculations of recombination rates for cold 4He atoms from atom-dimer phase shifts and determination of universal scaling functions

    International Nuclear Information System (INIS)

    Shepard, J. R.

    2007-01-01

    Three-body recombination rates for cold 4 He are calculated with a method which exploits the simple relationship between the imaginary part of the atom-dimer elastic scattering phase shift and the S-matrix for recombination. The elastic phase shifts are computed above breakup threshold by solving a three-body Faddeev equation in momentum space with inputs based on a variety of modern atom-atom potentials. Recombination coefficients for the HFD-B3-FCII potential agree very well with the only previously published results. Since the elastic scattering and recombination processes for 4 He are governed by 'Efimov physics', they depend on universal functions of a scaling variable. The computed recombination coefficients for potentials other than HFD-B3-FCII make it possible to determine these universal functions

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  14. Atomic-scale origin of piezoelectricity in wurtzite ZnO.

    Science.gov (United States)

    Lee, Jung-Hoon; Lee, Woo-Jin; Lee, Sung-Hoon; Kim, Seong Min; Kim, Sungjin; Jang, Hyun Myung

    2015-03-28

    ZnO has been extensively studied by virtue of its remarkably high piezoelectric responses, especially in nanowire forms. Currently, the high piezoelectricity of wurtzite ZnO is understood in terms of the covalent-bonding interaction between Zn 3d and O 2p orbitals. However, the Zn 3d orbitals are not capable of forming hybridized orbitals with the O 2pz orbitals since the Zn ion is characterized by fully filled non-interacting 3d orbitals. To resolve this puzzling problem, we have investigated the atomic-scale origin of piezoelectricity by exploiting density-functional theory calculations. On the basis of the computed orbital-resolved density of states and the band structure over the Γ-M first Brillouin zone, we propose an intriguing bonding mechanism that accounts for the observed high piezoelectricity - intra-atomic 3dz(2)-4pz orbital self-mixing of Zn, followed by asymmetric hybridization between the Zn 3dz(2)-4pz self-mixed orbital and the O 2pz orbital along the polar c-axis of the wurtzite ZnO.

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

    Science.gov (United States)

    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

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

    Science.gov (United States)

    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.

  17. Multi-scale modeling of composites

    DEFF Research Database (Denmark)

    Azizi, Reza

    A general method to obtain the homogenized response of metal-matrix composites is developed. It is assumed that the microscopic scale is sufficiently small compared to the macroscopic scale such that the macro response does not affect the micromechanical model. Therefore, the microscopic scale......-Mandel’s energy principle is used to find macroscopic operators based on micro-mechanical analyses using the finite element method under generalized plane strain condition. A phenomenologically macroscopic model for metal matrix composites is developed based on constitutive operators describing the elastic...... to plastic deformation. The macroscopic operators found, can be used to model metal matrix composites on the macroscopic scale using a hierarchical multi-scale approach. Finally, decohesion under tension and shear loading is studied using a cohesive law for the interface between matrix and fiber....

  18. Interlayer Exchange Coupling: A General Scheme Turning Chiral Magnets into Magnetic Multilayers Carrying Atomic-Scale Skyrmions.

    Science.gov (United States)

    Nandy, Ashis Kumar; Kiselev, Nikolai S; Blügel, Stefan

    2016-04-29

    We report on a general principle using interlayer exchange coupling to extend the regime of chiral magnetic films in which stable or metastable magnetic Skyrmions can appear at a zero magnetic field. We verify this concept on the basis of a first-principles model for a Mn monolayer on a W(001) substrate, a prototype chiral magnet for which the atomic-scale magnetic texture is determined by the frustration of exchange interactions, impossible to unwind by laboratory magnetic fields. By means of ab initio calculations for the Mn/W_{m}/Co_{n}/Pt/W(001) multilayer system we show that for certain thicknesses m of the W spacer and n of the Co reference layer, the effective field of the reference layer fully substitutes the required magnetic field for Skyrmion formation.

  19. Atomic Scale Modulation of Self-Rectifying Resistive Switching by Interfacial Defects

    KAUST Repository

    Wu, Xing; Yu, Kaihao; Cha, Dong Kyu; Bosman, Michel; Raghavan, Nagarajan; Zhang, Xixiang; Li, Kun; Liu, Qi; Sun, Litao; Pey, Kinleong

    2018-01-01

    Higher memory density and faster computational performance of resistive switching cells require reliable array‐accessible architecture. However, selecting a designated cell within a crossbar array without interference from sneak path currents through neighboring cells is a general problem. Here, a highly doped n++ Si as the bottom electrode with Ni‐electrode/HfOx/SiO2 asymmetric self‐rectifying resistive switching device is fabricated. The interfacial defects in the HfOx/SiO2 junction and n++ Si substrate result in the reproducible rectifying behavior. In situ transmission electron microscopy is used to quantitatively study the properties of the morphology, chemistry, and dynamic nucleation–dissolution evolution of the chains of defects at the atomic scale. The spatial and temporal correlation between the concentration of oxygen vacancies and Ni‐rich conductive filament modifies the resistive switching effect. This study has important implications at the array‐level performance of high density resistive switching memories.

  20. Atomic Scale Modulation of Self-Rectifying Resistive Switching by Interfacial Defects

    KAUST Repository

    Wu, Xing

    2018-04-14

    Higher memory density and faster computational performance of resistive switching cells require reliable array‐accessible architecture. However, selecting a designated cell within a crossbar array without interference from sneak path currents through neighboring cells is a general problem. Here, a highly doped n++ Si as the bottom electrode with Ni‐electrode/HfOx/SiO2 asymmetric self‐rectifying resistive switching device is fabricated. The interfacial defects in the HfOx/SiO2 junction and n++ Si substrate result in the reproducible rectifying behavior. In situ transmission electron microscopy is used to quantitatively study the properties of the morphology, chemistry, and dynamic nucleation–dissolution evolution of the chains of defects at the atomic scale. The spatial and temporal correlation between the concentration of oxygen vacancies and Ni‐rich conductive filament modifies the resistive switching effect. This study has important implications at the array‐level performance of high density resistive switching memories.

  1. Fabrication of atomic-scale gold junctions by electrochemical plating using a common medical liquid

    Science.gov (United States)

    Umeno, A.; Hirakawa, K.

    2005-04-01

    Fabrication of nanometer-separated gold junctions has been performed using "iodine tincture," a medical liquid known as a disinfectant, as an etching/deposition electrolyte. In the gold-dissolved iodine tincture, gold electrodes were grown or eroded slowly enough to form quantum point contacts in an atomic scale. The resistance evolution during the electrochemical deposition showed plateaus at integer multiples of the resistance quantum, (2e2/h)-1, at room temperature (e: the elementary charge, h: the Planck constant). Iodine tincture is a commercially available common material, which makes the fabrication process to be simple and cost effective. Moreover, in contrast to the conventional electrochemical approaches, this method is free from highly toxic cyanide compounds or extraordinarily strong acids.

  2. Atomic Scale Picture of the Ion Conduction Mechanism in Tetrahedral Network of Lanthanum Barium Gallate

    Energy Technology Data Exchange (ETDEWEB)

    Jalarvo, Niina H [ORNL; Gourdon, Olivier [ORNL; Bi, Zhonghe [ORNL; Gout, Delphine J [ORNL; Ohl, Michael E [ORNL; Paranthaman, Mariappan Parans [ORNL

    2013-01-01

    Combined experimental study of impedance spectroscopy, neutron powder diffraction and quasielastic neutron scattering was performed to shed light into the atomic scale ion migration processes in proton and oxide ion conductor; La0.8Ba1.2GaO3.9 . This material consist of tetrahedral GaO4 units, which are rather flexible and rocking motion of these units promotes the ionic migration process. The oxide ion (vacancy) conduction takes place on channels along c axis, involving a single elementary step, which occurs between adjacent tetrahedron (inter-tetrahedron jump). The proton conduction mechanism consists of intra-tetrahedron and inter-tetrahedron elementary processes. The intra-tetrahedron proton transport is the rate-limiting process, with activation energy of 0.44 eV. The rocking motion of the GaO4 tetrahedron aids the inter-tetrahedral proton transport, which has the activation energy of 0.068 eV.

  3. Atomic scale properties of magnetic Mn-based alloys probed by emission Mössbauer spectroscopy

    CERN Multimedia

    Mn-based alloys are characterized by a wealth of properties, which are of interest both from fundamental physics point of view and particularly attractive for different applications in modern technology: from magnetic storage to sensing and spin-based electronics. The possibility to tune their magnetic properties through post-growth thermal processes and/or stoichiometry engineering is highly important in order to target different applications (i.e. Mn$_{x}$Ga) or to increase their Curie temperature above room temperature (i.e. off-stoichiometric MnSi). In this project, the Mössbauer effect will be applied at $^{57}$Fe sites following implantation of radioactive $^{57}$Mn, to probe the micro-structure and magnetism of Mn-based alloys on the atomic-scale. The proposed experimental plan is devoted to establish a direct correlation between the local structure and bulk magnetism (and other physical properties) of Mn-based alloys.

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

    Science.gov (United States)

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

    2006-12-01

    of CSFs sharing the same quantum numbers is determined using the configuration-interaction (CI) procedure that results upon varying the expansion coefficients to determine the extremum of a variational functional. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Fock (MCDF) equations that result upon varying the orbital radial functions or some subset thereof so as to obtain an extremum of the variational functional. Radial wavefunctions may also be determined using a screened hydrogenic or Thomas-Fermi model, although these schemes generally provide initial estimates for MCDF self-consistent-field (SCF) calculations. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. All matrix elements of CSFs are evaluated using the Racah algebra. Reasons for the new version: During recent studies using the general relativistic atomic structure package (GRASP92), several errors were found, some of which might have been present already in the earlier GRASP92 version (program ABJN_v1_0, Comput. Phys. Comm. 55 (1989) 425). These errors were reported and discussed by Froese Fischer, Gaigalas, and Ralchenko in a separate publication [C. Froese Fischer, G. Gaigalas, Y. Ralchenko, Comput. Phys. Comm. 175 (2006) 738-744. [7

  5. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

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

    Energy Technology Data Exchange (ETDEWEB)

    Gusso, André, E-mail: gusso@metal.eeimvr.uff.br [Departamento de Ciências Exatas-EEIMVR, Universidade Federal Fluminense, Volta Redonda, RJ 27255-125 (Brazil)

    2013-11-11

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

  7. Atomic-scale investigations of grain boundary segregation in astrology with a three dimensional atom-probe

    Energy Technology Data Exchange (ETDEWEB)

    Blavette, D. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique]|[Institut Universitaire de France (France); Letellier, L. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique; Duval, P. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique; Guttmann, M. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique]|[Institut de Recherches de la Siderurgie Francaise (IRSID), 57 - Maizieres-les-Metz (France)

    1996-08-01

    Both conventional and 3D atom-probes were applied to the investigation of grain-boundary (GB) segregation phenomena in two-phase nickel base superalloys Astroloy. 3D images as provided by the tomographic atom-probe reveal the presence of a strong segregation of both boron and molybdenum at grain-boundaries. Slight carbon enrichment is also detected. Considerable chromium segregation is exhibited at {gamma}`-{gamma}` grain-boundaries. All these segregants are distributed in a continuous manner along the boundary over a width close to 0.5 nm. Experiments show that segregation occurs during cooling and more probably between 1000 C and 800 C. Boron and molybdenum GB enrichments are interpreted as due to an equilibrium type-segregation while chromium segregation is thought to be induced by {gamma}` precipitation at GB`s and stabilised by the presence of boron. No segregation of zirconium is detected. (orig.)

  8. Analytical local electron-electron interaction model potentials for atoms

    International Nuclear Information System (INIS)

    Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen

    2002-01-01

    Analytical local potentials for modeling the electron-electron interaction in an atom reduce significantly the computational effort in electronic structure calculations. The development of such potentials has a long history, but some promising ideas have not yet been taken into account for further improvements. We determine a local electron-electron interaction potential akin to those suggested by Green et al. [Phys. Rev. 184, 1 (1969)], which are widely used in atom-ion scattering calculations, electron-capture processes, and electronic structure calculations. Generalized Yukawa-type model potentials are introduced. This leads, however, to shell-dependent local potentials, because the origin behavior of such potentials is different for different shells as has been explicated analytically [J. Neugebauer, M. Reiher, and J. Hinze, Phys. Rev. A 65, 032518 (2002)]. It is found that the parameters that characterize these local potentials can be interpolated and extrapolated reliably for different nuclear charges and different numbers of electrons. The analytical behavior of the corresponding localized Hartree-Fock potentials at the origin and at long distances is utilized in order to reduce the number of fit parameters. It turns out that the shell-dependent form of Green's potential, which we also derive, yields results of comparable accuracy using only one shell-dependent parameter

  9. On scaling of human body models

    Directory of Open Access Journals (Sweden)

    Hynčík L.

    2007-10-01

    Full Text Available Human body is not an unique being, everyone is another from the point of view of anthropometry and mechanical characteristics which means that division of the human body population to categories like 5%-tile, 50%-tile and 95%-tile from the application point of view is not enough. On the other hand, the development of a particular human body model for all of us is not possible. That is why scaling and morphing algorithms has started to be developed. The current work describes the development of a tool for scaling of the human models. The idea is to have one (or couple of standard model(s as a base and to create other models based on these basic models. One has to choose adequate anthropometrical and biomechanical parameters that describe given group of humans to be scaled and morphed among.

  10. The softness of an atom in a molecule and a functional group softness definition; an LCAO scale

    International Nuclear Information System (INIS)

    Giambiagi, M.; Giambiagi, M.S. de; Pires, J.M.; Pitanga, P.

    1987-01-01

    We introduce a scale for the softness of an atom in different molecules and we similarly define a functional group softness. These definitions, unlike previous ones, are not tied to the finite difference approximation neither, hence, to valence state ionization potentials and electron affinities; they result from the LCAO calculation itself. We conclude that a) the softness of an atom in a molecule shows wide variations; b) the geometric average of the softnesses of the atoms in the molecule gives the most consistent results for the molecular softnesses; c) the functional group softness is transferable within a homologous series. (Author) [pt

  11. Near-atomic model of microtubule-tau interactions.

    Science.gov (United States)

    Kellogg, Elizabeth H; Hejab, Nisreen M A; Poepsel, Simon; Downing, Kenneth H; DiMaio, Frank; Nogales, Eva

    2018-06-15

    Tau is a developmentally regulated axonal protein that stabilizes and bundles microtubules (MTs). Its hyperphosphorylation is thought to cause detachment from MTs and subsequent aggregation into fibrils implicated in Alzheimer's disease. It is unclear which tau residues are crucial for tau-MT interactions, where tau binds on MTs, and how it stabilizes them. We used cryo-electron microscopy to visualize different tau constructs on MTs and computational approaches to generate atomic models of tau-tubulin interactions. The conserved tubulin-binding repeats within tau adopt similar extended structures along the crest of the protofilament, stabilizing the interface between tubulin dimers. Our structures explain the effect of phosphorylation on MT affinity and lead to a model of tau repeats binding in tandem along protofilaments, tethering together tubulin dimers and stabilizing polymerization interfaces. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  12. Phonon interference control of atomic-scale metamirrors, meta-absorbers, and heat transfer through crystal interfaces

    Science.gov (United States)

    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

  13. Self-consistent collisional-radiative model for hydrogen atoms: Atom–atom interaction and radiation transport

    International Nuclear Information System (INIS)

    Colonna, G.; Pietanza, L.D.; D’Ammando, G.

    2012-01-01

    Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.

  14. Atomic scale Monte Carlo simulations of BF3 plasma immersion ion implantation in Si

    International Nuclear Information System (INIS)

    La Magna, Antonino; Fisicaro, Giuseppe; Nicotra, Giuseppe; Spiegel, Yohann; Torregrosa, Frank

    2014-01-01

    We present a numerical model aimed to accurately simulate the plasma immersion ion implantation (PIII) process in micro and nano-patterned Si samples. The code, based on the Monte Carlo approach, is designed to reproduce all the relevant physical phenomena involved in the process. The particle based simulation technique is fundamental to efficiently compute the material modifications promoted by the plasma implantation at the atomic resolution. The accuracy in the description of the process kinetic is achieved linking (one to one) each virtual Monte Carlo event to each possible atomic phenomenon (e.g. ion penetration, neutral absorption, ion induced surface modification, etc.). The code is designed to be coupled with a generic plasma status, characterized by the particle types (ions and neutrals), their flow rates and their energy/angle distributions. The coupling with a Poisson solver allows the simulation of the correct trajectories of charged particles in the void regions of the micro-structures. The implemented model is able to predict the implantation 2D profiles and significantly support the process design. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Hydrogen atom as test field of theoretical models

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

    Semi classical theory, covering Bohr atom theory, Bohr Sommerfeld theory, Sommerfeld relativistic theory, and quantum theory such as particle and complementarity dualism, wave mechanics, approximation method, relativistic quantum mechanics, and hydrogen atom fine structure, are discussed. (SMN)

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

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qingfei; Liu, Yun; Li, Haobo [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China); University of Chinese Academy of Sciences, Beijing, 100039 (China); Li, Lulu [College of Chemistry, Faculty of Chemical, Environmental and Biological Science and Technology, Dalian University of Technology, Dalian, 116023 (China); Deng, Dehui [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China); Yang, Fan, E-mail: fyang@dicp.ac.cn [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China); Bao, Xinhe, E-mail: xhbao@dicp.ac.cn [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China)

    2017-07-15

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

  17. Beyond Modeling: All-Atom Olfactory Receptor Model Simulations

    Directory of Open Access Journals (Sweden)

    Peter C Lai

    2012-05-01

    Full Text Available Olfactory receptors (ORs are a type of GTP-binding protein-coupled receptor (GPCR. These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can validate experimental functional studies as well as generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level. Here we have shown the specific advantages of simulating the dynamic environment that is associated with OR-odorant interactions. We present a rigorous methodology that ranges from the creation of a computationally-derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.

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

    International Nuclear Information System (INIS)

    Lang, Haojie; Peng, Yitian; Zeng, Xingzhong

    2017-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Lang, Haojie; Peng, Yitian, E-mail: yitianpeng@dhu.edu.cn; Zeng, Xingzhong

    2017-07-31

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

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

    Science.gov (United States)

    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.

  1. Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD Reactor

    Directory of Open Access Journals (Sweden)

    Curtisha D. Travis

    2013-08-01

    Full Text Available A laboratory-scale atomic layer deposition (ALD reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm based on collocation discretization in time, resulting in an unambiguous definition of film growth-per-cycle (gpc. A key finding of this study is that unintended chemical vapor deposition conditions can mask regions of operation that would otherwise correspond to ideal saturating ALD operation. The use of the simulator for assisting in process design decisions is presented.

  2. Multi-scale Modeling of Arctic Clouds

    Science.gov (United States)

    Hillman, B. R.; Roesler, E. L.; Dexheimer, D.

    2017-12-01

    The presence and properties of clouds are critically important to the radiative budget in the Arctic, but clouds are notoriously difficult to represent in global climate models (GCMs). The challenge stems partly from a disconnect in the scales at which these models are formulated and the scale of the physical processes important to the formation of clouds (e.g., convection and turbulence). Because of this, these processes are parameterized in large-scale models. Over the past decades, new approaches have been explored in which a cloud system resolving model (CSRM), or in the extreme a large eddy simulation (LES), is embedded into each gridcell of a traditional GCM to replace the cloud and convective parameterizations to explicitly simulate more of these important processes. This approach is attractive in that it allows for more explicit simulation of small-scale processes while also allowing for interaction between the small and large-scale processes. The goal of this study is to quantify the performance of this framework in simulating Arctic clouds relative to a traditional global model, and to explore the limitations of such a framework using coordinated high-resolution (eddy-resolving) simulations. Simulations from the global model are compared with satellite retrievals of cloud fraction partioned by cloud phase from CALIPSO, and limited-area LES simulations are compared with ground-based and tethered-balloon measurements from the ARM Barrow and Oliktok Point measurement facilities.

  3. Consequences of atomic layer etching on wafer scale uniformity in inductively coupled plasmas

    Science.gov (United States)

    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.

  4. Chemical theory and modelling through density across length scales

    International Nuclear Information System (INIS)

    Ghosh, Swapan K.

    2016-01-01

    One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics, chemical engineering and materials science is the concept of single-particle density. Density functional theory has been a versatile tool for the description of many-particle systems across length scales. Thus, in the microscopic length scale, an electron density based description has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. Density concept has been used in the form of single particle number density in the intermediate mesoscopic length scale to obtain an appropriate picture of the equilibrium and dynamical processes, dealing with a wide class of problems involving interfacial science and soft condensed matter. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related property density functions has been found to be quite appropriate. The basic ideas underlying the versatile uses of the concept of density in the theory and modelling of materials and phenomena, as visualized across length scales, along with selected illustrative applications to some recent areas of research on hydrogen energy, soft matter, nucleation phenomena, isotope separation, and separation of mixture in condensed phase, will form the subject matter of the talk. (author)

  5. Basic Equations Interrelate Atomic and Nuclear Properties to Patterns at the Size Scales of the Cosmos, Extended Clusters of Galaxies, Galaxies, and Nebulae

    Science.gov (United States)

    Allen, Rob

    2016-09-01

    Structures within molecules and nuclei have relationships to astronomical patterns. The COBE cosmic scale plots, and large scale surveys of galaxy clusters have patterns also repeating and well known at atomic scales. The Induction, Strong Force, and Nuclear Binding Energy Periods within the Big Bang are revealed to have played roles in the formation of these large scale distributions. Equations related to the enormous patterns also model chemical bonds and likely nucleus and nucleon substructures. ratios of the forces that include gravity are accurately calculated from the distributions and shapes. In addition, particle masses and a great many physical constants can be derived with precision and accuracy from astrophysical shapes. A few very basic numbers can do modelling from nucleon internals to molecules to super novae, and up to the Visible Universe. Equations are also provided along with possible structural configurations for some Cold Dark Matter and Dark Energy.

  6. Nanometer-scale isotope analysis of bulk diamond by atom probe tomography

    NARCIS (Netherlands)

    Schirhagl, R.; Raatz, N.; Meijer, J.; Markham, M.; Gerstl, S. S. A.; Degen, C. L.

    2015-01-01

    Atom-probe tomography (APT) combines field emission of atoms with mass spectrometry to reconstruct three-dimensional tomograms of materials with atomic resolution and isotope specificity. Despite significant recent progress in APT technology, application to wide-bandgap materials with strong

  7. Probing Local Ionic Dynamics in Functional Oxides: From Nanometer to Atomic Scale

    Science.gov (United States)

    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

  8. Clean Floquet Time Crystals: Models and Realizations in Cold Atoms

    Science.gov (United States)

    Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent

    2018-03-01

    Time crystals, a phase showing spontaneous breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase in both the presence and the absence of localization, while in theories localization by disorder is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder. A series of clean quasi-one-dimensional models under Floquet driving are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the strongly interacting regime along with the emergent integrals of motion in the dynamical system, which can be characterized by level statistics and the out-of-time-ordered correlators. We propose two cold atom experimental schemes to realize the clean Floquet time crystals, one by making use of dipolar gases and another by synthetic dimensions.

  9. Site-Scale Saturated Zone Flow Model

    International Nuclear Information System (INIS)

    G. Zyvoloski

    2003-01-01

    The purpose of this model report is to document the components of the site-scale saturated-zone flow model at Yucca Mountain, Nevada, in accordance with administrative procedure (AP)-SIII.lOQ, ''Models''. This report provides validation and confidence in the flow model that was developed for site recommendation (SR) and will be used to provide flow fields in support of the Total Systems Performance Assessment (TSPA) for the License Application. The output from this report provides the flow model used in the ''Site-Scale Saturated Zone Transport'', MDL-NBS-HS-000010 Rev 01 (BSC 2003 [162419]). The Site-Scale Saturated Zone Transport model then provides output to the SZ Transport Abstraction Model (BSC 2003 [164870]). In particular, the output from the SZ site-scale flow model is used to simulate the groundwater flow pathways and radionuclide transport to the accessible environment for use in the TSPA calculations. Since the development and calibration of the saturated-zone flow model, more data have been gathered for use in model validation and confidence building, including new water-level data from Nye County wells, single- and multiple-well hydraulic testing data, and new hydrochemistry data. In addition, a new hydrogeologic framework model (HFM), which incorporates Nye County wells lithology, also provides geologic data for corroboration and confidence in the flow model. The intended use of this work is to provide a flow model that generates flow fields to simulate radionuclide transport in saturated porous rock and alluvium under natural or forced gradient flow conditions. The flow model simulations are completed using the three-dimensional (3-D), finite-element, flow, heat, and transport computer code, FEHM Version (V) 2.20 (software tracking number (STN): 10086-2.20-00; LANL 2003 [161725]). Concurrently, process-level transport model and methodology for calculating radionuclide transport in the saturated zone at Yucca Mountain using FEHM V 2.20 are being

  10. Sensitivity, Error and Uncertainty Quantification: Interfacing Models at Different Scales

    International Nuclear Information System (INIS)

    Krstic, Predrag S.

    2014-01-01

    Discussion on accuracy of AMO data to be used in the plasma modeling codes for astrophysics and nuclear fusion applications, including plasma-material interfaces (PMI), involves many orders of magnitude of energy, spatial and temporal scales. Thus, energies run from tens of K to hundreds of millions of K, temporal and spatial scales go from fs to years and from nm’s to m’s and more, respectively. The key challenge for the theory and simulation in this field is the consistent integration of all processes and scales, i.e. an “integrated AMO science” (IAMO). The principal goal of the IAMO science is to enable accurate studies of interactions of electrons, atoms, molecules, photons, in many-body environment, including complex collision physics of plasma-material interfaces, leading to the best decisions and predictions. However, the accuracy requirement for a particular data strongly depends on the sensitivity of the respective plasma modeling applications to these data, which stresses a need for immediate sensitivity analysis feedback of the plasma modeling and material design communities. Thus, the data provision to the plasma modeling community is a “two-way road” as long as the accuracy of the data is considered, requiring close interactions of the AMO and plasma modeling communities.

  11. Hidden Markov Model of atomic quantum jump dynamics in an optically probed cavity

    DEFF Research Database (Denmark)

    Gammelmark, S.; Molmer, K.; Alt, W.

    2014-01-01

    We analyze the quantum jumps of an atom interacting with a cavity field. The strong atom- field interaction makes the cavity transmission depend on the time dependent atomic state, and we present a Hidden Markov Model description of the atomic state dynamics which is conditioned in a Bayesian...... manner on the detected signal. We suggest that small variations in the observed signal may be due to spatial motion of the atom within the cavity, and we represent the atomic system by a number of hidden states to account for both the small variations and the internal state jump dynamics. In our theory...

  12. An analytical model accounting for tip shape evolution during atom probe analysis of heterogeneous materials.

    Science.gov (United States)

    Rolland, N; Larson, D J; Geiser, B P; Duguay, S; Vurpillot, F; Blavette, D

    2015-12-01

    An analytical model describing the field evaporation dynamics of a tip made of a thin layer deposited on a substrate is presented in this paper. The difference in evaporation field between the materials is taken into account in this approach in which the tip shape is modeled at a mesoscopic scale. It was found that the non-existence of sharp edge on the surface is a sufficient condition to derive the morphological evolution during successive evaporation of the layers. This modeling gives an instantaneous and smooth analytical representation of the surface that shows good agreement with finite difference simulations results, and a specific regime of evaporation was highlighted when the substrate is a low evaporation field phase. In addition, the model makes it possible to calculate theoretically the tip analyzed volume, potentially opening up new horizons for atom probe tomographic reconstruction. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Design of scaled down structural models

    Science.gov (United States)

    Simitses, George J.

    1994-07-01

    In the aircraft industry, full scale and large component testing is a very necessary, time consuming, and expensive process. It is essential to find ways by which this process can be minimized without loss of reliability. One possible alternative is the use of scaled down models in testing and use of the model test results in order to predict the behavior of the larger system, referred to herein as prototype. This viewgraph presentation provides justifications and motivation for the research study, and it describes the necessary conditions (similarity conditions) for two structural systems to be structurally similar with similar behavioral response. Similarity conditions provide the relationship between a scaled down model and its prototype. Thus, scaled down models can be used to predict the behavior of the prototype by extrapolating their experimental data. Since satisfying all similarity conditions simultaneously is in most cases impractical, distorted models with partial similarity can be employed. Establishment of similarity conditions, based on the direct use of the governing equations, is discussed and their use in the design of models is presented. Examples include the use of models for the analysis of cylindrical bending of orthotropic laminated beam plates, of buckling of symmetric laminated rectangular plates subjected to uniform uniaxial compression and shear, applied individually, and of vibrational response of the same rectangular plates. Extensions and future tasks are also described.

  14. Ab initio thermochemistry using optimal-balance models with isodesmic corrections: The ATOMIC protocol

    Science.gov (United States)

    Bakowies, Dirk

    2009-04-01

    A theoretical composite approach, termed ATOMIC for Ab initio Thermochemistry using Optimal-balance Models with Isodesmic Corrections, is introduced for the calculation of molecular atomization energies and enthalpies of formation. Care is taken to achieve optimal balance in accuracy and cost between the various components contributing to high-level estimates of the fully correlated energy at the infinite-basis-set limit. To this end, the energy at the coupled-cluster level of theory including single, double, and quasiperturbational triple excitations is decomposed into Hartree-Fock, low-order correlation (MP2, CCSD), and connected-triples contributions and into valence-shell and core contributions. Statistical analyses for 73 representative neutral closed-shell molecules containing hydrogen and at least three first-row atoms (CNOF) are used to devise basis-set and extrapolation requirements for each of the eight components to maintain a given level of accuracy. Pople's concept of bond-separation reactions is implemented in an ab initio framework, providing for a complete set of high-level precomputed isodesmic corrections which can be used for any molecule for which a valence structure can be drawn. Use of these corrections is shown to lower basis-set requirements dramatically for each of the eight components of the composite model. A hierarchy of three levels is suggested for isodesmically corrected composite models which reproduce atomization energies at the reference level of theory to within 0.1 kcal/mol (A), 0.3 kcal/mol (B), and 1 kcal/mol (C). Large-scale statistical analysis shows that corrections beyond the CCSD(T) reference level of theory, including coupled-cluster theory with fully relaxed connected triple and quadruple excitations, first-order relativistic and diagonal Born-Oppenheimer corrections can normally be dealt with using a greatly simplified model that assumes thermoneutral bond-separation reactions and that reduces the estimate of these

  15. Atomic-orbital expansion model for describing ion-atom collisions at intermediate and low energies

    International Nuclear Information System (INIS)

    Lin, C.D.; Fritsch, W.

    1983-01-01

    In the description of inelastic processes in ion-atom collisions at moderate energies, the semiclassical close-coupling method is well established as the standard method. Ever since the pioneering work on H + + H in the early 60's, the standard procedure is to expand the electronic wavefunction in terms of molecular orbitals (MO) or atomic orbitals (AO) for describing collisions at, respectively, low or intermediate velocities. It has been recognized since early days that traveling orbitals are needed in the expansions in order to represent the asymptotic states in the collisions correctly. While the adoption of such traveling orbitals presents no conceptual difficulties for expansions using atomic orbitals, the situation for molecular orbitals is less clear. In recent years, various forms of traveling MO's have been proposed, but conflicting results for several well-studied systems have been reported

  16. A more comprehensive modeling of atomic force microscope cantilever

    International Nuclear Information System (INIS)

    Mahdavi, M.H.; Farshidianfar, A.; Tahani, M.; Mahdavi, S.; Dalir, H.

    2008-01-01

    This paper focuses on the development of a complete model of an atomic force microscope (AFM) micro-cantilever beam, based on considering the effects of four major factors in modeling the cantilever. They are: rotary inertia and shear deformation of the beam and mass and rotary inertia of the tip. A method based on distributed-parameter modeling approach is proposed to solve the governing equations. The comparisons generally show a very good agreement between the present results and the results of other investigators. As expected, rotary inertia and shear deformation of the beam decrease resonance frequency especially at high ratio of cantilever thickness to its length, and it is relatively more pronounced for higher-order frequencies, than lower ones. Mass and rotary inertia of the tip have similar effects when the mass-ratio of the tip to the cantilever is high. Moreover, the influence of each of these four factors, thickness of the cantilever, density of the tip and inclination of the cantilever on the resonance frequencies has been investigated, separately. It is felt that this work might help the engineers in reducing AFM micro-cantilever design time, by providing insight into the effects of various parameters with the micro-cantilever.

  17. Lorentz-Symmetry Test at Planck-Scale Suppression With a Spin-Polarized 133Cs Cold Atom Clock.

    Science.gov (United States)

    Pihan-Le Bars, H; Guerlin, C; Lasseri, R-D; Ebran, J-P; Bailey, Q G; Bize, S; Khan, E; Wolf, P

    2018-06-01

    We present the results of a local Lorentz invariance (LLI) test performed with the 133 Cs cold atom clock FO2, hosted at SYRTE. Such a test, relating the frequency shift between 133 Cs hyperfine Zeeman substates with the Lorentz violating coefficients of the standard model extension (SME), has already been realized by Wolf et al. and led to state-of-the-art constraints on several SME proton coefficients. In this second analysis, we used an improved model, based on a second-order Lorentz transformation and a self-consistent relativistic mean field nuclear model, which enables us to extend the scope of the analysis from purely proton to both proton and neutron coefficients. We have also become sensitive to the isotropic coefficient , another SME coefficient that was not constrained by Wolf et al. The resulting limits on SME coefficients improve by up to 13 orders of magnitude the present maximal sensitivities for laboratory tests and reach the generally expected suppression scales at which signatures of Lorentz violation could appear.

  18. Periodic order and defects in Ni-based inverse opal-like crystals on the mesoscopic and atomic scale

    NARCIS (Netherlands)

    Chumakova, A. V.; Valkovskiy, G. A.; Mistonov, A. A.; Dyadkin, V. A.; Grigoryeva, N. A.; Sapoletova, N. A.; Napolskii, K. S.; Eliseev, A. A.; Petukhov, Andrei V.; Grigoriev, S. V.

    2014-01-01

    The structure of inverse opal crystals based on nickel was probed on the mesoscopic and atomic levels by a set of complementary techniques such as scanning electron microscopy and synchrotron microradian and wide-angle diffraction. The microradian diffraction revealed the mesoscopic-scale

  19. Atomic-scale structure of self-assembled In(Ga)As quantum rings in GaAs

    NARCIS (Netherlands)

    Offermans, P.; Koenraad, P.M.; Wolter, J.H.; Granados, D.; Garcia, J.M.; Fomin, V.; Gladilin, V.N.; Devreese, J.T.

    2005-01-01

    We present an atomic-scale analysis of the indium distribution of self-assembled In(Ga)As quantum rings (QRs) which are formed from InAs quantum dots by capping with a thin layer of GaAs and subsequent annealing. We find that the size and shape of QRs as observed by cross-sectional scanning

  20. The geopotential value W 0 for specifying the relativistic atomic time scale and a global vertical reference system

    Czech Academy of Sciences Publication Activity Database

    Burša, Milan; Kenyon, S.; Kouba, J.; Šíma, Zdislav; Vatrt, V.; Vítek, V.; Vojtíšková, M.

    2007-01-01

    Roč. 81, č. 2 (2007), s. 103-110 ISSN 0949-7714 R&D Projects: GA ČR GA205/05/2381 Institutional research plan: CEZ:AV0Z10030501 Keywords : geopotential * vertical datum unification * relativistic atomic time scale Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 1.636, year: 2007

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  3. A simple analytical model for electronic conductance in a one dimensional atomic chain across a defect

    International Nuclear Information System (INIS)

    Khater, Antoine; Szczesniak, Dominik

    2011-01-01

    An analytical model is presented for the electronic conductance in a one dimensional atomic chain across an isolated defect. The model system consists of two semi infinite lead atomic chains with the defect atom making the junction between the two leads. The calculation is based on a linear combination of atomic orbitals in the tight-binding approximation, with a single atomic one s-like orbital chosen in the present case. The matching method is used to derive analytical expressions for the scattering cross sections for the reflection and transmission processes across the defect, in the Landauer-Buttiker representation. These analytical results verify the known limits for an infinite atomic chain with no defects. The model can be applied numerically for one dimensional atomic systems supported by appropriate templates. It is also of interest since it would help establish efficient procedures for ensemble averages over a field of impurity configurations in real physical systems.

  4. Stability of relaxed Lennard-Jones models made of 500 to 6000 atoms

    International Nuclear Information System (INIS)

    Raoult, B.; Farges, J.; Feraudy, M.F. de; Torchet, G.

    1989-01-01

    We present a study of the stability of clusters models made of a number N of atoms in the range 500 to 6000 atoms, freely interacting through the Lennard-Jones potential. The potential energy per atom, calculated for relaxed models, shows that stable models belong to an icosahedral sequence when N<1600 and to a decahedral sequence beyond. A coexistence size range of both structures is discussed in connection with experimental results on argon clusters in free jet expansions. (orig.)

  5. Global atmospheric model for mercury including oxidation by bromine atoms

    Directory of Open Access Journals (Sweden)

    C. D. Holmes

    2010-12-01

    Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg0 to HgII and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg0 oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg0 oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O3 model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O3 models, we add an aqueous photochemical reduction of HgII in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O3 models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of HgII deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a−1. Summertime events of depleted Hg0 at Antarctic sites due to subsidence are much better simulated by

  6. Comments on intermediate-scale models

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, J.; Enqvist, K.; Nanopoulos, D.V.; Olive, K.

    1987-04-23

    Some superstring-inspired models employ intermediate scales m/sub I/ of gauge symmetry breaking. Such scales should exceed 10/sup 16/ GeV in order to avoid prima facie problems with baryon decay through heavy particles and non-perturbative behaviour of the gauge couplings above m/sub I/. However, the intermediate-scale phase transition does not occur until the temperature of the Universe falls below O(m/sub W/), after which an enormous excess of entropy is generated. Moreover, gauge symmetry breaking by renormalization group-improved radiative corrections is inapplicable because the symmetry-breaking field has not renormalizable interactions at scales below m/sub I/. We also comment on the danger of baryon and lepton number violation in the effective low-energy theory.

  7. Comments on intermediate-scale models

    International Nuclear Information System (INIS)

    Ellis, J.; Enqvist, K.; Nanopoulos, D.V.; Olive, K.

    1987-01-01

    Some superstring-inspired models employ intermediate scales m I of gauge symmetry breaking. Such scales should exceed 10 16 GeV in order to avoid prima facie problems with baryon decay through heavy particles and non-perturbative behaviour of the gauge couplings above m I . However, the intermediate-scale phase transition does not occur until the temperature of the Universe falls below O(m W ), after which an enormous excess of entropy is generated. Moreover, gauge symmetry breaking by renormalization group-improved radiative corrections is inapplicable because the symmetry-breaking field has not renormalizable interactions at scales below m I . We also comment on the danger of baryon and lepton number violation in the effective low-energy theory. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Sandoval, Samuel M., E-mail: samuel.m.sandoval@gmail.com; Sepulveda, Abdon E., E-mail: abdon.sepulveda@gmail.com; Keller, Scott M., E-mail: smkeller@ucla.edu [Department of Mechanical and Aerospace Engineering, University of California, Los Angeles, California 90095 (United States)

    2015-04-28

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

  9. Managing large-scale models: DBS

    International Nuclear Information System (INIS)

    1981-05-01

    A set of fundamental management tools for developing and operating a large scale model and data base system is presented. Based on experience in operating and developing a large scale computerized system, the only reasonable way to gain strong management control of such a system is to implement appropriate controls and procedures. Chapter I discusses the purpose of the book. Chapter II classifies a broad range of generic management problems into three groups: documentation, operations, and maintenance. First, system problems are identified then solutions for gaining management control are disucssed. Chapters III, IV, and V present practical methods for dealing with these problems. These methods were developed for managing SEAS but have general application for large scale models and data bases

  10. Scaled Experimental Modeling of VHTR Plenum Flows

    Energy Technology Data Exchange (ETDEWEB)

    ICONE 15

    2007-04-01

    Abstract The Very High Temperature Reactor (VHTR) is the leading candidate for the Next Generation Nuclear Power (NGNP) Project in the U.S. which has the goal of demonstrating the production of emissions free electricity and hydrogen by 2015. Various scaled heated gas and water flow facilities were investigated for modeling VHTR upper and lower plenum flows during the decay heat portion of a pressurized conduction-cooldown scenario and for modeling thermal mixing and stratification (“thermal striping”) in the lower plenum during normal operation. It was concluded, based on phenomena scaling and instrumentation and other practical considerations, that a heated water flow scale model facility is preferable to a heated gas flow facility and to unheated facilities which use fluids with ranges of density to simulate the density effect of heating. For a heated water flow lower plenum model, both the Richardson numbers and Reynolds numbers may be approximately matched for conduction-cooldown natural circulation conditions. Thermal mixing during normal operation may be simulated but at lower, but still fully turbulent, Reynolds numbers than in the prototype. Natural circulation flows in the upper plenum may also be simulated in a separate heated water flow facility that uses the same plumbing as the lower plenum model. However, Reynolds number scaling distortions will occur at matching Richardson numbers due primarily to the necessity of using a reduced number of channels connected to the plenum than in the prototype (which has approximately 11,000 core channels connected to the upper plenum) in an otherwise geometrically scaled model. Experiments conducted in either or both facilities will meet the objectives of providing benchmark data for the validation of codes proposed for NGNP designs and safety studies, as well as providing a better understanding of the complex flow phenomena in the plenums.

  11. Development of a phenomenological model for coal slurry atomization

    Energy Technology Data Exchange (ETDEWEB)

    Dooher, J.P. [Adelphi Univ., Garden City, NY (United States)

    1995-11-01

    Highly concentrated suspensions of coal particles in water or alternate fluids appear to have a wide range of applications for energy production. For enhanced implementation of coal slurry fuel technology, an understanding of coal slurry atomization as a function coal and slurry properties for specific mechanical configurations of nozzle atomizers should be developed.

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

    Science.gov (United States)

    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)

  13. Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

    International Nuclear Information System (INIS)

    Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

    2006-01-01

    For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zero and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters

  14. Inhomogeneous thermal expansion of metallic glasses in atomic-scale studied by in-situ synchrotron X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Taghvaei, Amir Hossein, E-mail: amirtaghvaei@gmail.com [Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz (Iran, Islamic Republic of); Shakur Shahabi, Hamed [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); Bednarčik, Jozef [Photon Science DESY, Notkestraße 85, 22603 Hamburg (Germany); Eckert, Jürgen [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); TU Dresden, Institute of Materials Science, 01062 Dresden (Germany)

    2015-01-28

    Numerous investigations have demonstrated that the elastic strain in metallic glasses subjected to mechanical loading could be inhomogeneous in the atomic-scale and it increases with distance from an average atom and eventually reaches the macroscopic strain at larger inter-atomic distances. We have observed a similar behavior for the thermal strain imposed by heating of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles below the glass transition temperature by analysis of the scattering data obtained by in-situ high-energy synchrotron X-ray diffraction (XRD). The results imply that the volumetric thermal strains calculated from the shift in position of the principal diffraction maximum and reduced pair correlation function (PDF) peaks are in good agreement for the length scales beyond 0.6 nm, corresponding to the atoms located over the third near-neighbor shell. However, smaller and even negative volumetric thermal strains have been calculated based on the shifts in the positions of the second and first PDF peaks, respectively. The structural changes of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles are accompanied by decreasing the average coordination number of the first near-neighbor shell, which manifests the occurrence of local changes in the short-range order upon heating. It is believed that the detected length-scale dependence of the volumetric thermal strain is correlated with the local atomic rearrangements taking place in the topologically unstable regions of the glass governed by variations in the atomic-level stresses.

  15. Atomic scale simulations of arsenic ion implantation and annealing in silicon

    International Nuclear Information System (INIS)

    Caturla, M.J.; Diaz de la Rubia, T.; Jaraiz, M.

    1995-01-01

    We present results of multiple-time-scale simulations of 5, 10 and 15 keV low temperature ion implantation of arsenic on silicon (100), followed by high temperature anneals. The simulations start with a molecular dynamics (MD) calculation of the primary state of damage after 10ps. The results are then coupled to a kinetic Monte Carlo (MC) simulation of bulk defect diffusion and clustering. Dose accumulation is achieved considering that at low temperatures the damage produced in the lattice is stable. After the desired dose is accumulated, the system is annealed at 800 degrees C for several seconds. The results provide information on the evolution for the damage microstructure over macroscopic length and time scales and affords direct comparison to experimental results. We discuss the database of inputs to the MC model and how it affects the diffusion process

  16. Biointerface dynamics--Multi scale modeling considerations.

    Science.gov (United States)

    Pajic-Lijakovic, Ivana; Levic, Steva; Nedovic, Viktor; Bugarski, Branko

    2015-08-01

    Irreversible nature of matrix structural changes around the immobilized cell aggregates caused by cell expansion is considered within the Ca-alginate microbeads. It is related to various effects: (1) cell-bulk surface effects (cell-polymer mechanical interactions) and cell surface-polymer surface effects (cell-polymer electrostatic interactions) at the bio-interface, (2) polymer-bulk volume effects (polymer-polymer mechanical and electrostatic interactions) within the perturbed boundary layers around the cell aggregates, (3) cumulative surface and volume effects within the parts of the microbead, and (4) macroscopic effects within the microbead as a whole based on multi scale modeling approaches. All modeling levels are discussed at two time scales i.e. long time scale (cell growth time) and short time scale (cell rearrangement time). Matrix structural changes results in the resistance stress generation which have the feedback impact on: (1) single and collective cell migrations, (2) cell deformation and orientation, (3) decrease of cell-to-cell separation distances, and (4) cell growth. Herein, an attempt is made to discuss and connect various multi scale modeling approaches on a range of time and space scales which have been proposed in the literature in order to shed further light to this complex course-consequence phenomenon which induces the anomalous nature of energy dissipation during the structural changes of cell aggregates and matrix quantified by the damping coefficients (the orders of the fractional derivatives). Deeper insight into the matrix partial disintegration within the boundary layers is useful for understanding and minimizing the polymer matrix resistance stress generation within the interface and on that base optimizing cell growth. Copyright © 2015 Elsevier B.V. All rights reserved.

  17. Self-consistent assessment of Englert-Schwinger model on atomic properties

    Science.gov (United States)

    Lehtomäki, Jouko; Lopez-Acevedo, Olga

    2017-12-01

    Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-1/5 vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

  18. Kinetic model of the bichromatic dark trap for atoms

    Science.gov (United States)

    Krasnov, I. V.

    2017-08-01

    A kinetic model of atom confinement in a bichromatic dark trap (BDT) is developed with the goal of describing its dissipative properties. The operating principle of the deep BDT is based on using the combination of multiple bichromatic cosine-Gaussian optical beams (CGBs) for creating high-potential barriers, which is described in our previous work (Krasnov 2016 Laser Phys. 26 105501). In the indicated work, particle motion in the BDT is described in terms of classical trajectories. In the present study, particle motion is analyzed by means of the Wigner function (phase-space distribution function (DF)), which allows one to properly take into account the quantum fluctuations of optical forces. Besides, we consider an improved scheme of the BDT, where CGBs create, apart from plane potential barriers, a narrow cooling layer. We find an asymptotic solution of the Fokker-Planck equation for the DF and show that the DF of particles deeply trapped in a BDT with a cooling layer is the Tsallis distribution with the effective temperature, which can be considerably lower than in a BDT without a cooling layer. Moreover, it can be adjusted by slightly changing the CGBs’ radii. We also study the effect of particle escape from the trap due to the scattering of resonant photons and show that the particle lifetime in a BDT can exceed several tens of hours when it is limited by photon scattering.

  19. Complex scaling in the cluster model

    International Nuclear Information System (INIS)

    Kruppa, A.T.; Lovas, R.G.; Gyarmati, B.

    1987-01-01

    To find the positions and widths of resonances, a complex scaling of the intercluster relative coordinate is introduced into the resonating-group model. In the generator-coordinate technique used to solve the resonating-group equation the complex scaling requires minor changes in the formulae and code. The finding of the resonances does not need any preliminary guess or explicit reference to any asymptotic prescription. The procedure is applied to the resonances in the relative motion of two ground-state α clusters in 8 Be, but is appropriate for any systems consisting of two clusters. (author) 23 refs.; 5 figs

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

    International Nuclear Information System (INIS)

    Rogozkin, S.; Aleev, A.; Nikitin, A.; Zaluzhnyi, A.; Vladimirov, P.; Moeslang, A.; Lindau, R.

    2009-01-01

    Outstanding performance of oxide dispersion strengthened (ODS) steels at high temperatures and up to high doses allowed to consider them as potential candidates for fusion and fission power plants. At the same time their mechanical parameters strongly correlate with number density of oxide particles and their size. It is believed that fine particles are formed at the last stage of sophisticated production procedures and play a crucial role in higher heat- and radiation resistance in comparison with conventional materials. However, due to their small size - only few nanometers, characterization of such objects requires considerable efforts. Recent study of ODS steel by tomographic atom probe, the most appropriate technique in this case, shown considerable stability of these particles under high temperatures and ion-irradiation. However, these results were obtained for 12/14% Cr with addition of 0.3% Y 2 O 3 and titanium which is inappropriate in case of ODS Eurofer 97 and possibility to substitute neutron by ion irradiation is still under consideration. In this work effect of neutron irradiation on nanostructure behaviour of ODS Eurofer are investigated. Irradiation was performed on research reactor BOR-60 in SSC RF RIAR (Dimitrovgrad, Russia) up to 30 dpa at 280 deg. C and 580 deg. C. Recent investigation of unirradiated state revealed high number density of nano-scaled features (nano-clusters) even without addition of Ti in steel. It was shown that vanadium played significant role in nucleation process and core of nano-clusters was considerably enriched with it. In irradiated samples solution of vanadium in matrix was observed while the size of particles stayed practically unchanged. Also no nitrogen was detected in these particles in comparison with unirradiated state where bond energy of N with V was considered to be high as VN 2+ ions were detected on mass-spectra. (author)

  1. Geometrical scaling vs factorizable eikonal models

    CERN Document Server

    Kiang, D

    1975-01-01

    Among various theoretical explanations or interpretations for the experimental data on the differential cross-sections of elastic proton-proton scattering at CERN ISR, the following two seem to be most remarkable: A) the excellent agreement of the Chou-Yang model prediction of d sigma /dt with data at square root s=53 GeV, B) the general manifestation of geometrical scaling (GS). The paper confronts GS with eikonal models with factorizable opaqueness, with special emphasis on the Chou-Yang model. (12 refs).

  2. Four shells atomic model to computer the counting efficiency of electron-capture nuclides

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Fernandez Martinez, A.

    1985-01-01

    The present paper develops a four-shells atomic model in order to obtain the efficiency of detection in liquid scintillation courting, Mathematical expressions are given to calculate the probabilities of the 229 different atomic rearrangements so as the corresponding effective energies. This new model will permit the study of the influence of the different parameters upon the counting efficiency for nuclides of high atomic number. (Author) 7 refs

  3. Probabilistic, meso-scale flood loss modelling

    Science.gov (United States)

    Kreibich, Heidi; Botto, Anna; Schröter, Kai; Merz, Bruno

    2016-04-01

    Flood risk analyses are an important basis for decisions on flood risk management and adaptation. However, such analyses are associated with significant uncertainty, even more if changes in risk due to global change are expected. Although uncertainty analysis and probabilistic approaches have received increased attention during the last years, they are still not standard practice for flood risk assessments and even more for flood loss modelling. State of the art in flood loss modelling is still the use of simple, deterministic approaches like stage-damage functions. Novel probabilistic, multi-variate flood loss models have been developed and validated on the micro-scale using a data-mining approach, namely bagging decision trees (Merz et al. 2013). In this presentation we demonstrate and evaluate the upscaling of the approach to the meso-scale, namely on the basis of land-use units. The model is applied in 19 municipalities which were affected during the 2002 flood by the River Mulde in Saxony, Germany (Botto et al. submitted). The application of bagging decision tree based loss models provide a probability distribution of estimated loss per municipality. Validation is undertaken on the one hand via a comparison with eight deterministic loss models including stage-damage functions as well as multi-variate models. On the other hand the results are compared with official loss data provided by the Saxon Relief Bank (SAB). The results show, that uncertainties of loss estimation remain high. Thus, the significant advantage of this probabilistic flood loss estimation approach is that it inherently provides quantitative information about the uncertainty of the prediction. References: Merz, B.; Kreibich, H.; Lall, U. (2013): Multi-variate flood damage assessment: a tree-based data-mining approach. NHESS, 13(1), 53-64. Botto A, Kreibich H, Merz B, Schröter K (submitted) Probabilistic, multi-variable flood loss modelling on the meso-scale with BT-FLEMO. Risk Analysis.

  4. Rényi Entropies from Random Quenches in Atomic Hubbard and Spin Models

    Science.gov (United States)

    Elben, A.; Vermersch, B.; Dalmonte, M.; Cirac, J. I.; Zoller, P.

    2018-02-01

    We present a scheme for measuring Rényi entropies in generic atomic Hubbard and spin models using single copies of a quantum state and for partitions in arbitrary spatial dimensions. Our approach is based on the generation of random unitaries from random quenches, implemented using engineered time-dependent disorder potentials, and standard projective measurements, as realized by quantum gas microscopes. By analyzing the properties of the generated unitaries and the role of statistical errors, with respect to the size of the partition, we show that the protocol can be realized in existing quantum simulators and used to measure, for instance, area law scaling of entanglement in two-dimensional spin models or the entanglement growth in many-body localized systems.

  5. Drift-Scale THC Seepage Model

    Energy Technology Data Exchange (ETDEWEB)

    C.R. Bryan

    2005-02-17

    The purpose of this report (REV04) is to document the thermal-hydrologic-chemical (THC) seepage model, which simulates the composition of waters that could potentially seep into emplacement drifts, and the composition of the gas phase. The THC seepage model is processed and abstracted for use in the total system performance assessment (TSPA) for the license application (LA). This report has been developed in accordance with ''Technical Work Plan for: Near-Field Environment and Transport: Coupled Processes (Mountain-Scale TH/THC/THM, Drift-Scale THC Seepage, and Post-Processing Analysis for THC Seepage) Report Integration'' (BSC 2005 [DIRS 172761]). The technical work plan (TWP) describes planning information pertaining to the technical scope, content, and management of this report. The plan for validation of the models documented in this report is given in Section 2.2.2, ''Model Validation for the DS THC Seepage Model,'' of the TWP. The TWP (Section 3.2.2) identifies Acceptance Criteria 1 to 4 for ''Quantity and Chemistry of Water Contacting Engineered Barriers and Waste Forms'' (NRC 2003 [DIRS 163274]) as being applicable to this report; however, in variance to the TWP, Acceptance Criterion 5 has also been determined to be applicable, and is addressed, along with the other Acceptance Criteria, in Section 4.2 of this report. Also, three FEPS not listed in the TWP (2.2.10.01.0A, 2.2.10.06.0A, and 2.2.11.02.0A) are partially addressed in this report, and have been added to the list of excluded FEPS in Table 6.1-2. This report has been developed in accordance with LP-SIII.10Q-BSC, ''Models''. This report documents the THC seepage model and a derivative used for validation, the Drift Scale Test (DST) THC submodel. The THC seepage model is a drift-scale process model for predicting the composition of gas and water that could enter waste emplacement drifts and the effects of mineral

  6. Drift-Scale THC Seepage Model

    International Nuclear Information System (INIS)

    C.R. Bryan

    2005-01-01

    The purpose of this report (REV04) is to document the thermal-hydrologic-chemical (THC) seepage model, which simulates the composition of waters that could potentially seep into emplacement drifts, and the composition of the gas phase. The THC seepage model is processed and abstracted for use in the total system performance assessment (TSPA) for the license application (LA). This report has been developed in accordance with ''Technical Work Plan for: Near-Field Environment and Transport: Coupled Processes (Mountain-Scale TH/THC/THM, Drift-Scale THC Seepage, and Post-Processing Analysis for THC Seepage) Report Integration'' (BSC 2005 [DIRS 172761]). The technical work plan (TWP) describes planning information pertaining to the technical scope, content, and management of this report. The plan for validation of the models documented in this report is given in Section 2.2.2, ''Model Validation for the DS THC Seepage Model,'' of the TWP. The TWP (Section 3.2.2) identifies Acceptance Criteria 1 to 4 for ''Quantity and Chemistry of Water Contacting Engineered Barriers and Waste Forms'' (NRC 2003 [DIRS 163274]) as being applicable to this report; however, in variance to the TWP, Acceptance Criterion 5 has also been determined to be applicable, and is addressed, along with the other Acceptance Criteria, in Section 4.2 of this report. Also, three FEPS not listed in the TWP (2.2.10.01.0A, 2.2.10.06.0A, and 2.2.11.02.0A) are partially addressed in this report, and have been added to the list of excluded FEPS in Table 6.1-2. This report has been developed in accordance with LP-SIII.10Q-BSC, ''Models''. This report documents the THC seepage model and a derivative used for validation, the Drift Scale Test (DST) THC submodel. The THC seepage model is a drift-scale process model for predicting the composition of gas and water that could enter waste emplacement drifts and the effects of mineral alteration on flow in rocks surrounding drifts. The DST THC submodel uses a drift-scale

  7. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method.

    Science.gov (United States)

    Valentin, Jan B; Andreetta, Christian; Boomsma, Wouter; Bottaro, Sandro; Ferkinghoff-Borg, Jesper; Frellsen, Jes; Mardia, Kanti V; Tian, Pengfei; Hamelryck, Thomas

    2014-02-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive the parameters of the nonlocal model from the native structure without loss of generality. The local and nonlocal models are combined using the reference ratio method, which is a well-justified probabilistic construction. For evaluation, we use the resulting joint models to predict the structure of four proteins. The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. Copyright © 2013 Wiley Periodicals, Inc.

  8. Scale Model Thruster Acoustic Measurement Results

    Science.gov (United States)

    Vargas, Magda; Kenny, R. Jeremy

    2013-01-01

    The Space Launch System (SLS) Scale Model Acoustic Test (SMAT) is a 5% scale representation of the SLS vehicle, mobile launcher, tower, and launch pad trench. The SLS launch propulsion system will be comprised of the Rocket Assisted Take-Off (RATO) motors representing the solid boosters and 4 Gas Hydrogen (GH2) thrusters representing the core engines. The GH2 thrusters were tested in a horizontal configuration in order to characterize their performance. In Phase 1, a single thruster was fired to determine the engine performance parameters necessary for scaling a single engine. A cluster configuration, consisting of the 4 thrusters, was tested in Phase 2 to integrate the system and determine their combined performance. Acoustic and overpressure data was collected during both test phases in order to characterize the system's acoustic performance. The results from the single thruster and 4- thuster system are discussed and compared.

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

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hui, E-mail: huili@shu.edu.cn [Key Laboratory for Microstructures, Shanghai University, Shanghai 200444 (China); Institute of Materials, Shanghai University, Shanghai 200072 (China); Xia, Shuang [Institute of Materials, Shanghai University, Shanghai 200072 (China); Liu, Wenqing [Key Laboratory for Microstructures, Shanghai University, Shanghai 200444 (China); Liu, Tingguang; Zhou, Bangxin [Institute of Materials, Shanghai University, Shanghai 200072 (China)

    2013-08-15

    Highlights: • Impurities segregated at grain boundaries were observed by atom probe tomography. • The comparison of segregation features in two Ni–Cr–Fe alloys was studied by APT. • C and Cr atoms co-segregated at grain boundaries before carbide precipitation. -- Abstract: 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.

  10. Flavor gauge models below the Fermi scale

    Science.gov (United States)

    Babu, K. S.; Friedland, A.; Machado, P. A. N.; Mocioiu, I.

    2017-12-01

    The mass and weak interaction eigenstates for the quarks of the third generation are very well aligned, an empirical fact for which the Standard Model offers no explanation. We explore the possibility that this alignment is due to an additional gauge symmetry in the third generation. Specifically, we construct and analyze an explicit, renormalizable model with a gauge boson, X, corresponding to the B - L symmetry of the third family. Having a relatively light (in the MeV to multi-GeV range), flavor-nonuniversal gauge boson results in a variety of constraints from different sources. By systematically analyzing 20 different constraints, we identify the most sensitive probes: kaon, B +, D + and Upsilon decays, D-{\\overline{D}}^0 mixing, atomic parity violation, and neutrino scattering and oscillations. For the new gauge coupling g X in the range (10-2-10-4) the model is shown to be consistent with the data. Possible ways of testing the model in b physics, top and Z decays, direct collider production and neutrino oscillation experiments, where one can observe nonstandard matter effects, are outlined. The choice of leptons to carry the new force is ambiguous, resulting in additional phenomenological implications, such as non-universality in semileptonic bottom decays. The proposed framework provides interesting connections between neutrino oscillations, flavor and collider physics.

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

    Science.gov (United States)

    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.

  12. Improving the Ni I atomic model for solar and stellar atmospheric models

    International Nuclear Information System (INIS)

    Vieytes, M. C.; Fontenla, J. M.

    2013-01-01

    Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 Å. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere only considered a few levels of this species. Here, we improve the Ni I atomic model by taking into account 61 levels and 490 spectral lines. We compute the populations of these levels in full NLTE using the SRPM code and compare the resulting emerging spectrum with observations. The present atomic model significantly improves the calculation of the solar spectral irradiance at near-UV wavelengths, which is important for Earth atmospheric studies, and particularly for ozone chemistry.

  13. Improving the Ni I atomic model for solar and stellar atmospheric models

    Energy Technology Data Exchange (ETDEWEB)

    Vieytes, M. C. [Instituto de de Astronomía y Física del Espacio, CONICET and UNTREF, Buenos Aires (Argentina); Fontenla, J. M., E-mail: mariela@iafe.uba.ar, E-mail: johnf@digidyna.com [North West Research Associates, 3380 Mitchell Lane, Boulder, CO 80301 (United States)

    2013-06-01

    Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 Å. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere only considered a few levels of this species. Here, we improve the Ni I atomic model by taking into account 61 levels and 490 spectral lines. We compute the populations of these levels in full NLTE using the SRPM code and compare the resulting emerging spectrum with observations. The present atomic model significantly improves the calculation of the solar spectral irradiance at near-UV wavelengths, which is important for Earth atmospheric studies, and particularly for ozone chemistry.

  14. Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl3

    Science.gov (United States)

    Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

    2016-12-01

    A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, α-RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of α-RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of ~0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual α-RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

  15. Atomic scale observation of phase transformation in long term thermally aged duplex stainless steels

    International Nuclear Information System (INIS)

    Novy, St.

    2009-01-01

    Embrittlement study of duplex stainless steels is a very important in order to predict the lifetime of primary circuits of nuclear power plant. Ferrite steels aged over 20 years, on-site, in laboratory and at different temperatures was analyzed by tomographic probe atom to assess the trend of aging of these materials with very long times. A more prospective work was also carried out, the aim was to model the decomposition of ferrite from austenitic-ferritic steels. The simulation of the decomposition of these steels are very complex, we initiated preliminary work in modelling the Fe-Cr alloys, because the decomposition of Fe and Cr in these steels is the main cause of their fragility. To validate the parameters used in simulation, an experimental study of the decomposition of an alloy Fe-20% at. Cr aged at 500 C was performed. This experimental study has shown that a non-classical germination (NCG) is involved in this alloy. The performed simulations on the same alloy at the same temperature, did not reproduce the progressive enrichment of precipitated phase a' (characteristic of NCG). The study of steels, aged over 20 years, has confirmed that the steel aged in laboratory are representative to steel aged in site ( T ≤350 C). Moreover, it has been shown that the G-phase (intermetallic precipitation at the interface a/a' phases) does not influence the embrittlement of the ferrite and the difference of thermo-mechanical treatment is not determinant of the variance decomposition observed in these steels. (author)

  16. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

    International Nuclear Information System (INIS)

    Levashov, V. A.

    2016-01-01

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ 1 ≥ λ 2 ≥ λ 3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ 2 /λ 1 ) and (λ 3 /λ 2 ) are essentially identical to each other in the liquids state. We also found that λ 2 tends to be equal to the geometric average of λ 1 and λ 3 . In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

  17. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

    Energy Technology Data Exchange (ETDEWEB)

    Levashov, V. A. [Technological Design Institute of Scientific Instrument Engineering, Novosibirsk 630058 (Russian Federation)

    2016-03-07

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

  18. 1/3-scale model testing program

    International Nuclear Information System (INIS)

    Yoshimura, H.R.; Attaway, S.W.; Bronowski, D.R.; Uncapher, W.L.; Huerta, M.; Abbott, D.G.

    1989-01-01

    This paper describes the drop testing of a one-third scale model transport cask system. Two casks were supplied by Transnuclear, Inc. (TN) to demonstrate dual purpose shipping/storage casks. These casks will be used to ship spent fuel from DOEs West Valley demonstration project in New York to the Idaho National Engineering Laboratory (INEL) for long term spent fuel dry storage demonstration. As part of the certification process, one-third scale model tests were performed to obtain experimental data. Two 9-m (30-ft) drop tests were conducted on a mass model of the cask body and scaled balsa and redwood filled impact limiters. In the first test, the cask system was tested in an end-on configuration. In the second test, the system was tested in a slap-down configuration where the axis of the cask was oriented at a 10 degree angle with the horizontal. Slap-down occurs for shallow angle drops where the primary impact at one end of the cask is followed by a secondary impact at the other end. The objectives of the testing program were to (1) obtain deceleration and displacement information for the cask and impact limiter system, (2) obtain dynamic force-displacement data for the impact limiters, (3) verify the integrity of the impact limiter retention system, and (4) examine the crush behavior of the limiters. This paper describes both test results in terms of measured deceleration, post test deformation measurements, and the general structural response of the system

  19. Semiclassical model of atomic collisions: stopping and capture of the heavy charged particles and exotic atom formation

    International Nuclear Information System (INIS)

    Beck, W.A.

    2000-01-01

    The semiclassical model of atomic collisions, especially in different areas of the maximum stopping, when proton collides at the velocity of the boron order velocity, providing as the result for interactions of many bodies with an electron target, enabling application of the model with high degree of confidence to a clearly expressed experimental problem, such the antiproton capture on helium, is presented. The semiclassical collision model and stopping energy are considered. The stopping and capture of negatively-charged particles are investigated. The capture and angular moments of antiprotons, captures at the end of the collision cascade, are presented [ru

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

    Science.gov (United States)

    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

  1. Genome scale metabolic modeling of cancer

    DEFF Research Database (Denmark)

    Nilsson, Avlant; Nielsen, Jens

    2017-01-01

    of metabolism which allows simulation and hypotheses testing of metabolic strategies. It has successfully been applied to many microorganisms and is now used to study cancer metabolism. Generic models of human metabolism have been reconstructed based on the existence of metabolic genes in the human genome......Cancer cells reprogram metabolism to support rapid proliferation and survival. Energy metabolism is particularly important for growth and genes encoding enzymes involved in energy metabolism are frequently altered in cancer cells. A genome scale metabolic model (GEM) is a mathematical formalization...

  2. Quantitative composition determination at the atomic level using model-based high-angle annular dark field scanning transmission electron microscopy

    International Nuclear Information System (INIS)

    Martinez, G.T.; Rosenauer, A.; De Backer, A.; Verbeeck, J.; Van Aert, S.

    2014-01-01

    High angle annular dark field scanning transmission electron microscopy (HAADF STEM) images provide sample information which is sensitive to the chemical composition. The image intensities indeed scale with the mean atomic number Z. To some extent, chemically different atomic column types can therefore be visually distinguished. However, in order to quantify the atomic column composition with high accuracy and precision, model-based methods are necessary. Therefore, an empirical incoherent parametric imaging model can be used of which the unknown parameters are determined using statistical parameter estimation theory (Van Aert et al., 2009, [1]). In this paper, it will be shown how this method can be combined with frozen lattice multislice simulations in order to evolve from a relative toward an absolute quantification of the composition of single atomic columns with mixed atom types. Furthermore, the validity of the model assumptions are explored and discussed. - Highlights: • A model-based method is extended from a relative toward an absolute quantification of chemical composition of single atomic columns from HAADF HRSTEM images. • The methodology combines statistical parameter estimation theory with frozen lattice multislice simulations to quantify chemical composition atomic column by atomic column. • Validity and limitations of this model-based method are explored and discussed. • Quantification results obtained for a complex structure show agreement with EDX refinement

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

    Science.gov (United States)

    2016-01-16

    materials to applications such as vibrating joints1,2, contacting and sliding surfaces in micro- and nanoelectromechanical systems for sensors and...Friction and Wear. R.W. Carpick, Midwest Mechanics 2014/2015 Invited Speaker , Iowa State University, Feb. 2015. 4. Invited. Atomic-Scale Processes...in Single Asperity Friction and Wear. R.W. Carpick, Midwest Mechanics 2014/2015 Invited Speaker , University of Minnesota, Feb. 2015. 5. Invited

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

    Science.gov (United States)

    2017-11-09

    Polarized Scanning Tunneling Microscope for Atomic-Scale Studies of Spin Transport, Spin Relaxation, and Magnetism in Graphene Report Term: 0-Other Email ...Principal: Y Name: Jay A Gupta Email : gupta.208@osu.edu Name: Roland K Kawakami Email : kawakami.15@osu.edu RPPR Final Report as of 13-Nov-2017...studies on films and devices. Optimization of the Cr tip will be the next important step to establish this technique. We are writing up these early

  5. A three-level atomicity model for decentralized workflow management systems

    Science.gov (United States)

    Ben-Shaul, Israel Z.; Heineman, George T.

    1996-12-01

    A workflow management system (WFMS) employs a workflow manager (WM) to execute and automate the various activities within a workflow. To protect the consistency of data, the WM encapsulates each activity with a transaction; a transaction manager (TM) then guarantees the atomicity of activities. Since workflows often group several activities together, the TM is responsible for guaranteeing the atomicity of these units. There are scalability issues, however, with centralized WFMSs. Decentralized WFMSs provide an architecture for multiple autonomous WFMSs to interoperate, thus accommodating multiple workflows and geographically-dispersed teams. When atomic units are composed of activities spread across multiple WFMSs, however, there is a conflict between global atomicity and local autonomy of each WFMS. This paper describes a decentralized atomicity model that enables workflow administrators to specify the scope of multi-site atomicity based upon the desired semantics of multi-site tasks in the decentralized WFMS. We describe an architecture that realizes our model and execution paradigm.

  6. Small-polaron model of light atom diffusion

    International Nuclear Information System (INIS)

    Emin, D.

    1977-01-01

    A number of researchers have treated the diffusion of light interstitials in metals in strict analogy with the theory for the hopping diffusion of electrons in low-mobility insulators. In other words, these authors view the diffusion of light atoms as simply being an example of small-polaron hopping motion. In this paper the motion of a small polaron is introduced, and the mechanism of its motion is described. The experimental results are then succinctly presented. Next the physical assumptions implicit in the theory are compared with the situation which is believed to characterize the existence and motion of light interstitial atoms in metals. Concomitantly, the modifications of the small-polaron theory required in applying it to light atom diffusion are ennumerated

  7. Large-scale multimedia modeling applications

    International Nuclear Information System (INIS)

    Droppo, J.G. Jr.; Buck, J.W.; Whelan, G.; Strenge, D.L.; Castleton, K.J.; Gelston, G.M.

    1995-08-01

    Over the past decade, the US Department of Energy (DOE) and other agencies have faced increasing scrutiny for a wide range of environmental issues related to past and current practices. A number of large-scale applications have been undertaken that required analysis of large numbers of potential environmental issues over a wide range of environmental conditions and contaminants. Several of these applications, referred to here as large-scale applications, have addressed long-term public health risks using a holistic approach for assessing impacts from potential waterborne and airborne transport pathways. Multimedia models such as the Multimedia Environmental Pollutant Assessment System (MEPAS) were designed for use in such applications. MEPAS integrates radioactive and hazardous contaminants impact computations for major exposure routes via air, surface water, ground water, and overland flow transport. A number of large-scale applications of MEPAS have been conducted to assess various endpoints for environmental and human health impacts. These applications are described in terms of lessons learned in the development of an effective approach for large-scale applications

  8. Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

    Science.gov (United States)

    Plimpton, Steve

    Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

  9. Atomic scale numerical simulation study of elementary mechanisms of plasticity in aluminium and copper

    International Nuclear Information System (INIS)

    Aslanides, Antoine

    1998-01-01

    This study deals with elementary mechanisms of plasticity, such as the dissociation of a perfect edge dislocation into Shockley partials, the annihilation of dislocation dipoles and the interaction between a dislocation and an interface (free surface and grain boundary). Dislocation core effects are expected to influence crucially these interactions. A deeper understanding of these situations is thus achieved by resorting to an atomistic numerical approach, the application of the elastic theory of dislocations being no longer justified. Two FCC metals are considered: aluminium and copper, with respectively a small and a large dissociation width. An empirical potential for aluminium was designed to study the perfect as well as the dissociated states of the dislocation. The results are compared to the ones obtained with the interaction model for copper, for both the edge and the screw characters. The obtained core radius value ensures the continuity between the atomic and the elastic treatments. The calculations concerning edge dislocation dipole configurations show that there exists a critical distance between the glide planes of the two constitutive dislocations under which a spontaneous recombination occurs. We then compute the variation of the excess energy associated to the gradual approach of an edge dislocation toward the free surface of a crystal. An estimation of the energy required for the introduction of a dislocation in a thin film is obtained. The study of the interaction between a dislocation and a tilt grain boundary shows that the dislocation is absorbed in the interface, the stress required for its extraction being rather large. Finally, by proceeding to the simulation of a tensile test, we demonstrate that the surface steps constitute favoured sites for the nucleation of the dislocations. (author) [fr

  10. Electron structure of atoms in laser plasma: The Debye shielding model

    International Nuclear Information System (INIS)

    Sako, Tokuei; Okutsu, Hiroshi; Yamanouchi, Kaoru

    2005-01-01

    The electronic structure and the energy spectra of multielectron atoms in laser plasmas are examined by the Debye shielding model. The effect of the plasma environment on the electrons bound in an atom is taken into account by introducing the screened Coulomb-type potentials into the electronic Hamiltonian of an atom in place of the standard nuclear attraction and electron repulsion potentials. The capabilities of this new Hamiltonian are demonstrated for He and Li in laser plasmas. (author)

  11. Atomic-Scale Simulations of Cascade Overlap and Damage Evolution in Silicon Carbide

    International Nuclear Information System (INIS)

    Gao, Fei; Weber, William J.

    2003-01-01

    In a previous computer simulation experiment, the accumulation of damage in SiC from the overlap of 10 keV Si displacement cascades at 200 K was investigated, and the damage states produced following each cascade were archived for further analysis. In the present study, interstitial clustering, system energy, and volume changes are investigated as the damage states evolve due to cascade overlap. An amorphous state is achieved at a damage energy density of 27.5 eV/atom (0.28 displacements per atom). At low dose levels, most defects are produced as isolated Frenkel pairs, with a small number of defect clusters involving only 4 to 6 atoms; however, after the overlap of 5 cascades (0.0125 displacements per atom), the size and number of interstitial clusters increases with increasing dose. The average energy per atom increases linearly with increasing short-range (or chemical) disorder. The volume change exhibits two regimes of linear dependence on system energy and increases more rapidly with dose than either the energy or the disorder, which indicate a significant contribution to swelling of isolated interstitials and anti-site defects. The saturation volume change for the cascade-amorphized state in these simulations is 8.2%, which is in reasonable agreement with the experimental value of 10.8% in neutron-irradiated SiC

  12. Aerosol numerical modelling at local scale

    International Nuclear Information System (INIS)

    Albriet, Bastien

    2007-01-01

    At local scale and in urban areas, an important part of particulate pollution is due to traffic. It contributes largely to the high number concentrations observed. Two aerosol sources are mainly linked to traffic. Primary emission of soot particles and secondary nanoparticle formation by nucleation. The emissions and mechanisms leading to the formation of such bimodal distribution are still badly understood nowadays. In this thesis, we try to provide an answer to this problematic by numerical modelling. The Modal Aerosol Model MAM is used, coupled with two 3D-codes: a CFD (Mercure Saturne) and a CTM (Polair3D). A sensitivity analysis is performed, at the border of a road but also in the first meters of an exhaust plume, to identify the role of each process involved and the sensitivity of different parameters used in the modelling. (author) [fr

  13. Investigating of the Relationship between the Views of the Prospective Science Teachers on the Nature of Scientific Models and Their Achievement on the Topic of Atom

    Science.gov (United States)

    Derman, Aysegül; Kayacan, Kadriye

    2017-01-01

    A non-experimental descriptive and correlational design was used to examine the "notion of the nature of scientific model, atom achievement and correlation between the two" held by a total sample of 76 prospective science teachers. "Students' Understanding of Models in Science" scale was utilized to evaluate the views of the…

  14. Atomic force microscopy on domains in biological model membranes

    NARCIS (Netherlands)

    Rinia, H.A.

    2001-01-01

    This thesis describes the preparation and imaging of supported lipid bilayers, which can be regarded as biological modelmembranes, in the light of the formation of domains. The bilayers were prepared with either the Langmuir-Blodgett method, or with vesicle fusion. They were imaged with Atomic Force

  15. Atomic-scale processes revealing dynamic twin boundary strengthening mechanisms in face-centered cubic materials

    International Nuclear Information System (INIS)

    Yang, Z.Q.; Chisholm, M.F.; He, L.L.; Pennycook, S.J.; Ye, H.Q.

    2012-01-01

    We report experimental investigations on interactions/reactions between dislocations and twin boundaries in Al. The absorption of screw dislocations via cross-slip and the production of stair-rods via reactions with non-screw dislocations were verified by atomic resolution imaging. Importantly, the resulting partial dislocations moving along twin boundaries can produce secondary sessile defects. These immobile defects act as obstacles to other dislocations and also serve to pin the twin boundaries. These findings show the atomic-level dynamics of the dislocation–twin boundary processes and the unique strengthening mechanism of twin boundaries in face-centered cubic metals.

  16. Multi-scale Modelling of Segmentation

    DEFF Research Database (Denmark)

    Hartmann, Martin; Lartillot, Olivier; Toiviainen, Petri

    2016-01-01

    pieces. In a second experiment on non-real-time segmentation, musicians indicated boundaries and their strength for six examples. Kernel density estimation was used to develop multi-scale segmentation models. Contrary to previous research, no relationship was found between boundary strength and boundary......While listening to music, people often unwittingly break down musical pieces into constituent chunks such as verses and choruses. Music segmentation studies have suggested that some consensus regarding boundary perception exists, despite individual differences. However, neither the effects...

  17. Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates

    NARCIS (Netherlands)

    Baron, R; de Vries, AH; Hunenberger, PH; van Gunsteren, WF

    2006-01-01

    Molecular liquids can be modeled at different levels of spatial resolution. In atomic-level (AL) models, all (heavy) atoms can be explicitly simulated. In coarse-grained (CG) models, particles (beads) that represent groups of covalently bound atoms are used as elementary units. Ideally, a CG model

  18. Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms

    Energy Technology Data Exchange (ETDEWEB)

    Romero, Rodolfo H. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)]. E-mail: rhromero@exa.unne.edu.ar; Gomez, Sergio S. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)

    2006-04-24

    We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown.

  19. Engineering the Dynamics of Effective Spin-Chain Models for Strongly Interacting Atomic Gases

    DEFF Research Database (Denmark)

    Volosniev, A. G.; Petrosyan, D.; Valiente, M.

    2015-01-01

    We consider a one-dimensional gas of cold atoms with strong contact interactions and construct an effective spin-chain Hamiltonian for a two-component system. The resulting Heisenberg spin model can be engineered by manipulating the shape of the external confining potential of the atomic gas. We...

  20. Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms

    International Nuclear Information System (INIS)

    Romero, Rodolfo H.; Gomez, Sergio S.

    2006-01-01

    We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown

  1. Nonclassical Effects of a Four-Level Excited-Doublet Atom Model

    International Nuclear Information System (INIS)

    Zhang Jiansong; Xu Jingbo

    2006-01-01

    We adopt a dynamical algebraic method to study a four-level excited-doublet atom model and obtain the explicit expressions of the time-evolution operator and the density operator for the system. The nonclassical effects of the system, such as collapses and revivals of the atomic inversion and squeezing of the radiation field, are also discussed.

  2. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    1952-01-01

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

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

    Science.gov (United States)

    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.

  4. Predicting scattering properties of ultracold atoms : Adiabatic accumulated phase method and mass scaling

    NARCIS (Netherlands)

    Verhaar, B.J.; Kempen, van E.G.M.; Kokkelmans, S.J.J.M.F.

    2009-01-01

    Ultracold atoms are increasingly used for high-precision experiments that can be utilized to extract accurate scattering properties. This results in a stronger need to improve on the accuracy of interatomic potentials, and in particular the usually rather inaccurate inner-range potentials. A

  5. Atomic scale study of intrinsic and Mn doped quantum dots in III-V semiconductors

    NARCIS (Netherlands)

    Bozkurt, M.

    2011-01-01

    In this thesis, a Cross Sectional Scanning Tunneling Microscope (X-STM) is used to investigate nanostructures in IIIV semiconductors and single Mn impurities in bulk GaAs. The atomic resolution which can be achieved with X-STM makes it possible to link structural properties of nanostructures to

  6. Atomic Scale coexistence of Periodic and quasiperiodic order in a2-fold A1-Ni-Co decagonal quasicrystal surface

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jeong Young; Ogletree, D. Frank; Salmeron, Miquel; Ribeiro,R.A.; Canfield, P.C.; Jenks, C.J.; Thiel, P.A.

    2005-11-14

    Decagonal quasicrystals are made of pairs of atomic planes with pentagonal symmetry periodically stacked along a 10-fold axis. We have investigated the atomic structure of the 2-fold surface of a decagonal Al-Ni-Co quasicrystal using scanning tunneling microscopy (STM). The surface consists of terraces separated by steps of heights 1.9, 4.7, 7.8, and 12.6{angstrom} containing rows of atoms parallel to the 10-fold direction with an internal periodicity of 4{angstrom}. The rows are arranged aperiodically, with separations that follow a Fibonacci sequence and inflation symmetry. The results indicate that the surfaces are preferentially Al-terminated and in general agreement with bulk models.

  7. The Atmospheric Tomography Mission (ATom): Comparing the Chemical Climatology of Reactive Species and Air Parcels from Measurements and Global Models

    Science.gov (United States)

    Prather, M. J.; Flynn, C.; Wennberg, P. O.; Kim, M. J.; Ryerson, T. B.; Hanisco, T. F.; Diskin, G. S.; Daube, B. C.; Commane, R.; McKain, K.; Apel, E. C.; Blake, N. J.; Blake, D. R.; Elkins, J. W.; Hall, S.; Steenrod, S.; Strahan, S. E.; Lamarque, J. F.; Fiore, A. M.; Horowitz, L. W.; Murray, L. T.; Mao, J.; Shindell, D. T.; Wofsy, S. C.

    2017-12-01

    The NASA Atmospheric Tomography Mission (ATom) is building a photochemical climatology of the remote troposphere based on objective sampling and profiling transects over the Pacific and Atlantic Oceans. These statistics provide direct tests of chemistry-climate models. The choice of species focuses on those controlling primary reactivity (a.k.a. oxidative state) of the troposphere, specifically chemical tendencies of O3 and CH4. These key species include, inter alia, O3, CH4, CO, C2H6, other alkanes, alkenes, aromatics, NOx, HNO3, HO2NO2, PAN, other organic nitrates, H2O, HCHO, H2O2, CH3OOH. Three of the four ATom deployments are now complete, and data from the first two (ATom-1 & -2) have been released as of this talk (see espoarchive.nasa.gov/archive/browse/atom). The statistical distributions of key species are presented as 1D and 2D probability densities (PDs) and we focus here on the tropical and mid-latitude regions of the Pacific during ATom-1 (Aug) and -2 (Feb). PDs are computed from ATom observations and 6 global chemistry models over the tropospheric depth (0-12 km) and longitudinal extent of the observations. All data are weighted to achieve equal mass-weighting by latitude regimes to account for spatial sampling biases. The models are used to calculate the reactivity in each ATom air parcel. Reweighting parcels with loss of CH4 or production of O3, for example, allows us to identify which air parcels are most influential, including assessment of the importance of fine pollution layers in the most remote troposphere. Another photochemical climatology developed from ATom, and used to test models, includes the effect of clouds on photolysis rates. The PDs and reactivity-weighted PDs reveal important seasonal differences and similarities between the two campaigns and also show which species may be most important in controlling reactivities. They clearly identify some very specific failings in the modeled climatologies and help us evaluate the chemical

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

    Energy Technology Data Exchange (ETDEWEB)

    Kitta, Mitsunori, E-mail: m-kitta@aist.go.jp; Kohyama, Masanori [Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan); Onishi, Hiroshi [Department of Chemistry, Graduate School of Science, Kobe University 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan)

    2014-09-15

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

  9. Application of atomic force microscopy to the study of natural and model soil particles.

    Science.gov (United States)

    Cheng, S; Bryant, R; Doerr, S H; Rhodri Williams, P; Wright, C J

    2008-09-01

    The structure and surface chemistry of soil particles has extensive impact on many bulk scale properties and processes of soil systems and consequently the environments that they support. There are a number of physiochemical mechanisms that operate at the nanoscale which affect the soil's capability to maintain native vegetation and crops; this includes soil hydrophobicity and the soil's capacity to hold water and nutrients. The present study used atomic force microscopy in a novel approach to provide unique insight into the nanoscale properties of natural soil particles that control the physiochemical interaction of material within the soil column. There have been few atomic force microscopy studies of soil, perhaps a reflection of the heterogeneous nature of the system. The present study adopted an imaging and force measurement research strategy that accounted for the heterogeneity and used model systems to aid interpretation. The surface roughness of natural soil particles increased with depth in the soil column a consequence of the attachment of organic material within the crevices of the soil particles. The roughness root mean square calculated from ten 25 microm(2) images for five different soil particles from a Netherlands soil was 53.0 nm, 68.0 nm, 92.2 nm and 106.4 nm for the respective soil depths of 0-10 cm, 10-20 cm, 20-30 cm and 30-40 cm. A novel analysis method of atomic force microscopy phase images based on phase angle distribution across a surface was used to interpret the nanoscale distribution of organic material attached to natural and model soil particles. Phase angle distributions obtained from phase images of model surfaces were found to be bimodal, indicating multiple layers of material, which changed with the concentration of adsorbed humic acid. Phase angle distributions obtained from phase images of natural soil particles indicated a trend of decreasing surface coverage with increasing depth in the soil column. This was consistent with

  10. Modeling linear and cyclic PKS intermediates through atom replacement.

    Science.gov (United States)

    Shakya, Gaurav; Rivera, Heriberto; Lee, D John; Jaremko, Matt J; La Clair, James J; Fox, Daniel T; Haushalter, Robert W; Schaub, Andrew J; Bruegger, Joel; Barajas, Jesus F; White, Alexander R; Kaur, Parminder; Gwozdziowski, Emily R; Wong, Fiona; Tsai, Shiou-Chuan; Burkart, Michael D

    2014-12-03

    The mechanistic details of many polyketide synthases (PKSs) remain elusive due to the instability of transient intermediates that are not accessible via conventional methods. Here we report an atom replacement strategy that enables the rapid preparation of polyketone surrogates by selective atom replacement, thereby providing key substrate mimetics for detailed mechanistic evaluations. Polyketone mimetics are positioned on the actinorhodin acyl carrier protein (actACP) to probe the underpinnings of substrate association upon nascent chain elongation and processivity. Protein NMR is used to visualize substrate interaction with the actACP, where a tetraketide substrate is shown not to bind within the protein, while heptaketide and octaketide substrates show strong association between helix II and IV. To examine the later cyclization stages, we extended this strategy to prepare stabilized cyclic intermediates and evaluate their binding by the actACP. Elongated monocyclic mimics show much longer residence time within actACP than shortened analogs. Taken together, these observations suggest ACP-substrate association occurs both before and after ketoreductase action upon the fully elongated polyketone, indicating a key role played by the ACP within PKS timing and processivity. These atom replacement mimetics offer new tools to study protein and substrate interactions and are applicable to a wide variety of PKSs.

  11. Atomic-scale nanoindentation: detection and identification of single glide events in three dimensions by force microscopy

    International Nuclear Information System (INIS)

    Egberts, P; Bennewitz, R

    2011-01-01

    Indentation experiments on the nanometre scale have been performed by means of atomic force microscopy in ultra-high vacuum on KBr(100) surfaces. The surfaces yield in the form of discrete surface displacements with a typical length scale of 1 A. These surface displacements are detected in both normal and lateral directions. Measurement of the lateral tip displacement requires a load-dependent calibration due to the load dependence of the effective lateral compliance. Correlation of the lateral and normal displacements for each glide event allow identification of the activated slip system. The results are discussed in terms of the resolved shear stress in indentation experiments and of typical results in atomistic simulations of nanometre-scale indentation.

  12. Modelization of nanospace interaction involving a ferromagnetic atom: a spin polarization effect study by thermogravimetric analysis.

    Science.gov (United States)

    Santhanam, K S V; Chen, Xu; Gupta, S

    2014-04-01

    Ab initio studies of ferromagnetic atom interacting with carbon nanotubes have been reported in the literature that predict when the interaction is strong, a higher hybridization with confinement effect will result in spin polarization in the ferromagnetic atom. The spin polarization effect on the thermal oxidation to form its oxide is modeled here for the ferromagnetic atom and its alloy, as the above studies predict the 4s electrons are polarized in the atom. The four models developed here provide a pathway for distinguishing the type of interaction that exists in the real system. The extent of spin polarization in the ferromagnetic atom has been examined by varying the amount of carbon nanotubes in the composites in the thermogravimetric experiments. In this study we report the experimental results on the CoNi alloy which appears to show selective spin polarization. The products of the thermal oxidation has been analyzed by Fourier Transform Infrared Spectroscopy.

  13. A multi-scale adaptive model of residential energy demand

    International Nuclear Information System (INIS)

    Farzan, Farbod; Jafari, Mohsen A.; Gong, Jie; Farzan, Farnaz; Stryker, Andrew

    2015-01-01

    Highlights: • We extend an energy demand model to investigate changes in behavioral and usage patterns. • The model is capable of analyzing why demand behaves the way it does. • The model empowers decision makers to investigate DSM strategies and effectiveness. • The model provides means to measure the effect of energy prices on daily profile. • The model considers the coupling effects of adopting multiple new technologies. - Abstract: In this paper, we extend a previously developed bottom-up energy demand model such that the model can be used to determine changes in behavioral and energy usage patterns of a community when: (i) new load patterns from Plug-in Electrical Vehicles (PEV) or other devices are introduced; (ii) new technologies and smart devices are used within premises; and (iii) new Demand Side Management (DSM) strategies, such as price responsive demand are implemented. Unlike time series forecasting methods that solely rely on historical data, the model only uses a minimal amount of data at the atomic level for its basic constructs. These basic constructs can be integrated into a household unit or a community model using rules and connectors that are, in principle, flexible and can be altered according to the type of questions that need to be answered. Furthermore, the embedded dynamics of the model works on the basis of: (i) Markovian stochastic model for simulating human activities, (ii) Bayesian and logistic technology adoption models, and (iii) optimization, and rule-based models to respond to price signals without compromising users’ comfort. The proposed model is not intended to replace traditional forecasting models. Instead it provides an analytical framework that can be used at the design stage of new products and communities to evaluate design alternatives. The framework can also be used to answer questions such as why demand behaves the way it does by examining demands at different scales and by playing What-If games. These

  14. Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics

    DEFF Research Database (Denmark)

    Christiansen, Jesper; Morgenstern, K.; Schiøtz, Jakob

    2002-01-01

    The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics. Whereas the STM provides atomically resolved information about the surface structure and Burgers vectors of the dislocations, the simulati......The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics. Whereas the STM provides atomically resolved information about the surface structure and Burgers vectors of the dislocations......, the simulations can be used to determine dislocation structure and orientation in the near-surface region. In a similar way, the subsurface structure of other extended defects can be studied. The simulations show dislocations to reorient the partials in the surface region leading to an increased splitting width...

  15. Atomic scale study of the chemistry of oxygen, hydrogen and water at SiC surfaces

    International Nuclear Information System (INIS)

    Amy, Fabrice

    2007-01-01

    Understanding the achievable degree of homogeneity and the effect of surface structure on semiconductor surface chemistry is both academically challenging and of great practical interest to enable fabrication of future generations of devices. In that respect, silicon terminated SiC surfaces such as the cubic 3C-SiC(1 0 0) 3 x 2 and the hexagonal 6H-SiC(0 0 0 1) 3 x 3 are of special interest since they give a unique opportunity to investigate the role of surface morphology on oxygen or hydrogen incorporation into the surface. In contrast to silicon, the subsurface structure plays a major role in the reactivity, leading to unexpected consequences such as the initial oxidation starting several atomic planes below the top surface or the surface metallization by atomic hydrogen. (review article)

  16. Atomic-scale Studies of Uranium Oxidation and Corrosion by Water Vapour

    OpenAIRE

    T. L. Martin; C. Coe; P. A. J. Bagot; P. Morrall; G. D. W Smith; T. Scott; M. P. Moody

    2016-01-01

    Understanding the corrosion of uranium is important for its safe, long-term storage. Uranium metal corrodes rapidly in air, but the exact mechanism remains subject to debate. Atom Probe Tomography was used to investigate the surface microstructure of metallic depleted uranium specimens following polishing and exposure to moist air. A complex, corrugated metal-oxide interface was observed, with approximately 60 at.% oxygen content within the oxide. Interestingly, a very thin (∼5 nm) interfacia...

  17. On the random cascading model study of anomalous scaling in multiparticle production with continuously diminishing scale

    International Nuclear Information System (INIS)

    Liu Lianshou; Zhang Yang; Wu Yuanfang

    1996-01-01

    The anomalous scaling of factorial moments with continuously diminishing scale is studied using a random cascading model. It is shown that the model currently used have the property of anomalous scaling only for descrete values of elementary cell size. A revised model is proposed which can give good scaling property also for continuously varying scale. It turns out that the strip integral has good scaling property provided the integral regions are chosen correctly, and that this property is insensitive to the concrete way of self-similar subdivision of phase space in the models. (orig.)

  18. Atomic scale imaging of structural changes in solid electrolyte lanthanum lithium niobate upon annealing

    International Nuclear Information System (INIS)

    Hu, Xiaobing; Fisher, Craig A.J.; Kobayashi, Shunsuke; Ikuhara, Yumi H.; Fujiwara, Yasuyuki; Hoshikawa, Keigo; Moriwake, Hiroki; Kohama, Keiichi; Iba, Hideki; Ikuhara, Yuichi

    2017-01-01

    La (1-x)/3 Li x NbO 3 (LLNbO) is a promising electrolyte material for solid-state lithium-ion batteries because it is stable in contact with Li metal and contains a high concentration of intrinsic Li-ion vacancies. One strategy for improving its ionic conductivity and making it more competitive with other solid-state Li-ion electrolytes is to disorder the Li-ion vacancies by appropriate post-synthesis heat treatment, e.g., annealing. In this study, we examine the effects of annealing on single crystals of LLNbO with Li contents x = 0.07 and 0.13 based on simultaneous atomic resolution high angle annular dark field and annular bright field imaging methods using state-of-the-art aberration corrected scanning transmission electron microscopes. It is found that La modulation within A1 layers of the cation-deficient layered perovskite structure becomes more diffuse after annealing. In addition, some La atoms move to A-site positions and O4 window positions in the nominally vacant A2 layer, while O atom columns in this layer become rumpled in the [001] p direction, indicating that the NbO 6 octahedra are more heavily distorted after annealing. The observed crystal structure differences between as-prepared and annealed single crystals explain the drop in Li-ion conductivities of LLNbO single crystals after heat treatment.

  19. Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy.

    Science.gov (United States)

    Loquet, Antoine; Tolchard, James; Berbon, Melanie; Martinez, Denis; Habenstein, Birgit

    2017-09-17

    Supramolecular protein assemblies play fundamental roles in biological processes ranging from host-pathogen interaction, viral infection to the propagation of neurodegenerative disorders. Such assemblies consist in multiple protein subunits organized in a non-covalent way to form large macromolecular objects that can execute a variety of cellular functions or cause detrimental consequences. Atomic insights into the assembly mechanisms and the functioning of those macromolecular assemblies remain often scarce since their inherent insolubility and non-crystallinity often drastically reduces the quality of the data obtained from most techniques used in structural biology, such as X-ray crystallography and solution Nuclear Magnetic Resonance (NMR). We here present magic-angle spinning solid-state NMR spectroscopy (SSNMR) as a powerful method to investigate structures of macromolecular assemblies at atomic resolution. SSNMR can reveal atomic details on the assembled complex without size and solubility limitations. The protocol presented here describes the essential steps from the production of 13 C/ 15 N isotope-labeled macromolecular protein assemblies to the acquisition of standard SSNMR spectra and their analysis and interpretation. As an example, we show the pipeline of a SSNMR structural analysis of a filamentous protein assembly.

  20. Present status on atomic and molecular data relevant to fusion plasma diagnostics and modeling

    International Nuclear Information System (INIS)

    Tawara, H.

    1997-01-01

    This issue is the collection of the paper presented status on atomic and molecular data relevant to fusion plasma diagnostics and modeling. The 10 of the presented papers are indexed individually. (J.P.N.)

  1. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

    CSIR Research Space (South Africa)

    Tokarev, A

    2015-03-01

    Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...

  2. A high resolution global scale groundwater model

    Science.gov (United States)

    de Graaf, Inge; Sutanudjaja, Edwin; van Beek, Rens; Bierkens, Marc

    2014-05-01

    As the world's largest accessible source of freshwater, groundwater plays a vital role in satisfying the basic needs of human society. It serves as a primary source of drinking water and supplies water for agricultural and industrial activities. During times of drought, groundwater storage provides a large natural buffer against water shortage and sustains flows to rivers and wetlands, supporting ecosystem habitats and biodiversity. Yet, the current generation of global scale hydrological models (GHMs) do not include a groundwater flow component, although it is a crucial part of the hydrological cycle. Thus, a realistic physical representation of the groundwater system that allows for the simulation of groundwater head dynamics and lateral flows is essential for GHMs that increasingly run at finer resolution. In this study we present a global groundwater model with a resolution of 5 arc-minutes (approximately 10 km at the equator) using MODFLOW (McDonald and Harbaugh, 1988). With this global groundwater model we eventually intend to simulate the changes in the groundwater system over time that result from variations in recharge and abstraction. Aquifer schematization and properties of this groundwater model were developed from available global lithological maps and datasets (Dürr et al., 2005; Gleeson et al., 2010; Hartmann and Moosdorf, 2013), combined with our estimate of aquifer thickness for sedimentary basins. We forced the groundwater model with the output from the global hydrological model PCR-GLOBWB (van Beek et al., 2011), specifically the net groundwater recharge and average surface water levels derived from routed channel discharge. For the parameterization, we relied entirely on available global datasets and did not calibrate the model so that it can equally be expanded to data poor environments. Based on our sensitivity analysis, in which we run the model with various hydrogeological parameter settings, we observed that most variance in groundwater

  3. Optical-potential model for electron-atom scattering

    International Nuclear Information System (INIS)

    Callaway, J.; Oza, D.H.

    1985-01-01

    It is proposed that the addition of a matrix optical potential to a close-coupling calculation should lead to improved results in studies of electron-atom scattering. This procedure is described with use of a pseudostate expansion to evaluate the optical potential. The integro-differential equations are solved by a linear-algebraic method. As a test case, applications are made to electron-hydrogen scattering, and the results are compared with those obtained by other calculational procedures, and with experiment

  4. Integrated multi-scale modelling and simulation of nuclear fuels

    International Nuclear Information System (INIS)

    Valot, C.; Bertolus, M.; Masson, R.; Malerba, L.; Rachid, J.; Besmann, T.; Phillpot, S.; Stan, M.

    2015-01-01

    This chapter aims at discussing the objectives, implementation and integration of multi-scale modelling approaches applied to nuclear fuel materials. We will first show why the multi-scale modelling approach is required, due to the nature of the materials and by the phenomena involved under irradiation. We will then present the multiple facets of multi-scale modelling approach, while giving some recommendations with regard to its application. We will also show that multi-scale modelling must be coupled with appropriate multi-scale experiments and characterisation. Finally, we will demonstrate how multi-scale modelling can contribute to solving technology issues. (authors)

  5. Scaling and constitutive relationships in downcomer modeling

    International Nuclear Information System (INIS)

    Daly, B.J.; Harlow, F.H.

    1978-12-01

    Constitutive relationships to describe mass and momentum exchange in multiphase flow in a pressurized water reactor downcomer are presented. Momentum exchange between the phases is described by the product of the flux of momentum available for exchange and the effective area for interaction. The exchange of mass through condensation is assumed to occur along a distinct condensation boundary separating steam at saturation temperature from water in which the temperature falls off roughly linearly with distance from the boundary. Because of the abundance of nucleation sites in a typical churning flow in a downcomer, we propose an equilibrium evaporation process that produces sufficient steam per unit time to keep the water perpetually cooled to the saturation temperature. The transport equations, constitutive models, and boundary conditions used in the K-TIF numerical method are nondimensionalized to obtain scaling relationships for two-phase flow in the downcomer. The results indicate that, subject to idealized thermodynamic and hydraulic constraints, exact mathematical scaling can be achieved. Experiments are proposed to isolate the effects of parameters that contribute to mass, momentum, and energy exchange between the phases

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

    Science.gov (United States)

    Barber, Steven

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

  7. Dynamics of atom-field entanglement for Tavis-Cummings models

    Science.gov (United States)

    Bashkirov, Eugene K.

    2018-04-01

    An exact solution of the problem of two-atom one- and two-mode Jaynes-Cummings model with intensity- dependent coupling is presented. Asymptotic solutions for system state vectors are obtained in the approximation of large initial coherent fields. The atom-field entanglement is investigated on the basis of the reduced atomic entropy dynamics. The possibility of the system being initially in a pure disentangled state to revive into this state during the evolution process for both models is shown. Conditions and times of disentanglement are derived.

  8. Cavitation erosion - scale effect and model investigations

    Science.gov (United States)

    Geiger, F.; Rutschmann, P.

    2015-12-01

    The experimental works presented in here contribute to the clarification of erosive effects of hydrodynamic cavitation. Comprehensive cavitation erosion test series were conducted for transient cloud cavitation in the shear layer of prismatic bodies. The erosion pattern and erosion rates were determined with a mineral based volume loss technique and with a metal based pit count system competitively. The results clarified the underlying scale effects and revealed a strong non-linear material dependency, which indicated significantly different damage processes for both material types. Furthermore, the size and dynamics of the cavitation clouds have been assessed by optical detection. The fluctuations of the cloud sizes showed a maximum value for those cavitation numbers related to maximum erosive aggressiveness. The finding suggests the suitability of a model approach which relates the erosion process to cavitation cloud dynamics. An enhanced experimental setup is projected to further clarify these issues.

  9. Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact.

    Science.gov (United States)

    Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

    2018-01-12

    Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from 'electrochemical' to 'mechanical', which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

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

    International Nuclear Information System (INIS)

    An, X. H.; Cao, Y.; Liao, X. Z.; Zhu, S. M.; Nie, J. F.; Kawasaki, M.; Ringer, S. P.; Langdon, T. G.; Zhu, Y. T.

    2015-01-01

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

  11. Atomic-scale insight into the origin of pyridine inhibition of MoS2-based hydrotreating catalysts

    DEFF Research Database (Denmark)

    Temel, Burcin; Tuxen, Anders K.; Kibsgaard, Jakob

    2010-01-01

    in earlier IR experiments on high surface alumina-supported MoS2 catalyst. The adsorption sites appear to be very similar to the brim sites involved in hydrogenation reactions in HDS. Thus, the combined STM and DFT results provide new atomic-scale insight into the inhibition effect of basic N......-compounds in HDS and the first direct observation of the adsorption mode of basic N-compounds on the catalytically active MoS2 edges. Our results lend further support to previously reported correlations between inhibiting strength and proton affinity for the N-containing compounds....

  12. Periodic order and defects in Ni-based inverse opal-like crystals on the mesoscopic and atomic scale

    OpenAIRE

    Chumakova, A. V.; Valkovskiy, G. A.; Mistonov, A. A.; Dyadkin, V. A.; Grigoryeva, N. A.; Sapoletova, N. A.; Napolskii, K. S.; Eliseev, A. A.; Petukhov, Andrei V.; Grigoriev, S. V.

    2014-01-01

    The structure of inverse opal crystals based on nickel was probed on the mesoscopic and atomic levels by a set of complementary techniques such as scanning electron microscopy and synchrotron microradian and wide-angle diffraction. The microradian diffraction revealed the mesoscopic-scale face-centered-cubic (fcc) ordering of spherical voids in the inverse opal-like structure with unit cell dimension of 750±10nm. The diffuse scattering data were used to map defects in the fcc structure as a f...

  13. Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact

    Science.gov (United States)

    Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

    2018-01-01

    Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from ‘electrochemical’ to ‘mechanical’, which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

  14. Properties of model atomic free-standing thin films.

    Science.gov (United States)

    Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H

    2011-03-21

    We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.

  15. Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function

    Science.gov (United States)

    Levashov, V. A.

    2017-11-01

    We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances. In our previous considerations, however, we did not discuss the role of the structural relaxation. Here we suggest that the contribution to viscosity from the structural relaxation can be taken into account through the consideration of the contribution from the atomic stress auto-correlation term only. This conclusion, however, does not mean that only the auto-correlation term represents the contribution to viscosity from the structural relaxation. Previously the role of the structural relaxation for viscosity has been addressed through the considerations of the transitions between inherent structures and within the mode-coupling theory by other authors. In the present work, we study the structural relaxation through the considerations of the parent liquid and the atomic level stress correlations in it. The comparison with the results obtained on the inherent structures also is made. Our current results suggest, as our previous observations, that in the supercooled liquid regime, the vibrational contribution to viscosity extends over the times that are much larger than the Einstein's vibrational period and much larger than the times that it takes for the shear waves to propagate over the model systems. Besides addressing the atomic level shear stress correlations, we also studied correlations between the atomic level pressure elements.

  16. Atomic-scale simulation study of some bulk and interfacial properties of iron aluminium ordered alloys

    International Nuclear Information System (INIS)

    Besson, Remy

    1997-01-01

    A semi-empirical potential was designed for B 2 and DO 3 iron aluminides and used to study point defects and grain boundaries in these compounds. At low temperature, departure from B 2 stoichiometry is accommodated with antisite defects; when T increases, iron vacancies appear and defects have a trend to form clusters, the structure of which is very sensitive to this departure. Our calculations, relying on T = 0 K formation energies, predict the nature of major defects, but lead to underestimated quantitative results, which may point out the essential role of atomic vibrations. In the stoichiometric B 2 compound, the diffusion of both species is induced by four-jump cycles involving iron vacancies. Although the agreement between our calculated activation energies and other experiments is good, the calculated diffusion coefficients are below the experimental ones. Here again, this discrepancy may be put down to the overlooking of phonon contributions. The second application concerns the atomic structures of the [001] (310) symmetric tilt grain boundary in the B 2 and DO 3 compounds. At low temperature, in the stoichiometric B 2 compound, we obtain an iron-rich single stable structure (pseudo-symmetric), whose structure is strongly influenced by the bulk composition (with intergranular segregation of the major element). In the stoichiometric DO 3 compound, many energetically equivalent structures exist, all being systematically aluminium-rich. The study of the B 2 grain boundary structure at high temperature shows a phase transition favouring a symmetric structure. Its high excess energy at low temperature emphasizes the influence of atomic vibrations in the interfacial properties of B 2 Fe-Al compounds. (author) [fr

  17. Atomic-Scale Observations of (010) LiFePO4 Surfaces Before and After Chemical Delithiation.

    Science.gov (United States)

    Kobayashi, Shunsuke; Fisher, Craig A J; Kato, Takeharu; Ukyo, Yoshio; Hirayama, Tsukasa; Ikuhara, Yuichi

    2016-09-14

    The ability to view directly the surface structures of battery materials with atomic resolution promises to dramatically improve our understanding of lithium (de)intercalation and related processes. Here we report the use of state-of-the-art scanning transmission electron microscopy techniques to probe the (010) surface of commercially important material LiFePO4 and compare the results with theoretical models. The surface structure is noticeably different depending on whether Li ions are present in the topmost surface layer or not. Li ions are also found to migrate back to surface regions from within the crystal relatively quickly after partial delithiation, demonstrating the facile nature of Li transport in the [010] direction. The results are consistent with phase transformation models involving metastable phase formation and relaxation, providing atomic-level insights into these fundamental processes.

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

    Science.gov (United States)

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

    2006-03-01

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

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

    Science.gov (United States)

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

    2016-12-23

    We combine quasiparticle interference simulation (theory) and atomic resolution scanning tunneling spectromicroscopy (experiment) to visualize the interference patterns on a type-II Weyl semimetal Mo_{x}W_{1-x}Te_{2} for the first time. Our simulation based on first-principles band topology theoretically reveals the surface electron scattering behavior. We identify the topological Fermi arc states and reveal the scattering properties of the surface states in Mo_{0.66}W_{0.34}Te_{2}. In addition, our result reveals an experimental signature of the topology via the interconnectivity of bulk and surface states, which is essential for understanding the unusual nature of this material.

  20. Plasticity analysis of nano-grain-sized NiAl alloy in an atomic scale

    International Nuclear Information System (INIS)

    Wang Jingyang; Wang Xiaowei; Rifkin, J.; Li Douxing

    2001-12-01

    The molecular dynamics method is used to simulate a uniaxial tensile deformation of 3.8nm nano-NiAl alloy with curved amorphous-like interfaces at 0K. Plastic deformation behaviour is studied by examining the strain-stress relationship and the microstructural evolution characteristic. Atomic level analysis showed that the micro-strain is essentially heterogeneous in simulated nano-phase samples. The plastic deformation is not only attributed to the plasticity of interfaces, but also accompanied with the plastic shear strain mechanism inside lattice distortion regions and grains. (author)

  1. Materials and nanosystems : interdisciplinary computational modeling at multiple scales

    International Nuclear Information System (INIS)

    Huber, S.E.

    2014-01-01

    Over the last five decades, computer simulation and numerical modeling have become valuable tools complementing the traditional pillars of science, experiment and theory. In this thesis, several applications of computer-based simulation and modeling shall be explored in order to address problems and open issues in chemical and molecular physics. Attention shall be paid especially to the different degrees of interrelatedness and multiscale-flavor, which may - at least to some extent - be regarded as inherent properties of computational chemistry. In order to do so, a variety of computational methods are used to study features of molecular systems which are of relevance in various branches of science and which correspond to different spatial and/or temporal scales. Proceeding from small to large measures, first, an application in astrochemistry, the investigation of spectroscopic and energetic aspects of carbonic acid isomers shall be discussed. In this respect, very accurate and hence at the same time computationally very demanding electronic structure methods like the coupled-cluster approach are employed. These studies are followed by the discussion of an application in the scope of plasma-wall interaction which is related to nuclear fusion research. There, the interactions of atoms and molecules with graphite surfaces are explored using density functional theory methods. The latter are computationally cheaper than coupled-cluster methods and thus allow the treatment of larger molecular systems, but yield less accuracy and especially reduced error control at the same time. The subsequently presented exploration of surface defects at low-index polar zinc oxide surfaces, which are of interest in materials science and surface science, is another surface science application. The necessity to treat even larger systems of several hundreds of atoms requires the use of approximate density functional theory methods. Thin gold nanowires consisting of several thousands of

  2. Three-dimensional time-dependent computer modeling of the electrothermal atomizers for analytical spectrometry

    Science.gov (United States)

    Tsivilskiy, I. V.; Nagulin, K. Yu.; Gilmutdinov, A. Kh.

    2016-02-01

    A full three-dimensional nonstationary numerical model of graphite electrothermal atomizers of various types is developed. The model is based on solution of a heat equation within solid walls of the atomizer with a radiative heat transfer and numerical solution of a full set of Navier-Stokes equations with an energy equation for a gas. Governing equations for the behavior of a discrete phase, i.e., atomic particles suspended in a gas (including gas-phase processes of evaporation and condensation), are derived from the formal equations molecular kinetics by numerical solution of the Hertz-Langmuir equation. The following atomizers test the model: a Varian standard heated electrothermal vaporizer (ETV), a Perkin Elmer standard THGA transversely heated graphite tube with integrated platform (THGA), and the original double-stage tube-helix atomizer (DSTHA). The experimental verification of computer calculations is carried out by a method of shadow spectral visualization of the spatial distributions of atomic and molecular vapors in an analytical space of an atomizer.

  3. Atomic-scale observation of structural and electronic orders in the layered compound ?-RuCl3

    OpenAIRE

    Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

    2016-01-01

    A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, ?-RuCl3. Our local crystal...

  4. Nonlinear Jaynes–Cummings model for two interacting two-level atoms

    International Nuclear Information System (INIS)

    Santos-Sánchez, O de los; González-Gutiérrez, C; Récamier, J

    2016-01-01

    In this work we examine a nonlinear version of the Jaynes–Cummings model for two identical two-level atoms allowing for Ising-like and dipole–dipole interplays between them. The model is said to be nonlinear in the sense that it can incorporate both a general intensity-dependent interaction between the atomic system and the cavity field and/or the presence of a nonlinear medium inside the cavity. As an example, we consider a particular type of atom-field coupling based upon the so-called Buck–Sukumar model and a lossless Kerr-like cavity. We describe the possible effects of such features on the evolution of some quantities of current interest, such as atomic excitation, purity, concurrence, the entropy of the field and the evolution of the latter in phase space. (paper)

  5. Comparison Between Overtopping Discharge in Small and Large Scale Models

    DEFF Research Database (Denmark)

    Helgason, Einar; Burcharth, Hans F.

    2006-01-01

    The present paper presents overtopping measurements from small scale model test performed at the Haudraulic & Coastal Engineering Laboratory, Aalborg University, Denmark and large scale model tests performed at the Largde Wave Channel,Hannover, Germany. Comparison between results obtained from...... small and large scale model tests show no clear evidence of scale effects for overtopping above a threshold value. In the large scale model no overtopping was measured for waveheights below Hs = 0.5m as the water sunk into the voids between the stones on the crest. For low overtopping scale effects...

  6. Classical trajectory perspective of atomic ionization in strong laser fields. Semiclassical modeling

    International Nuclear Information System (INIS)

    Liu, Jie

    2014-01-01

    Dealing with timely and interesting issues in strong laser physics. Illustrates complex strong field atomic ionization with the simple semiclassical model of classical trajectory perspective for the first time. Provides a theoretical model that can be used to account for recent experiments. The ionization of atoms and molecules in strong laser fields is an active field in modern physics and has versatile applications in such as attosecond physics, X-ray generation, inertial confined fusion (ICF), medical science and so on. Classical Trajectory Perspective of Atomic Ionization in Strong Laser Fields covers the basic concepts in this field and discusses many interesting topics using the semiclassical model of classical trajectory ensemble simulation, which is one of the most successful ionization models and has the advantages of a clear picture, feasible computing and accounting for many exquisite experiments quantitatively. The book also presents many applications of the model in such topics as the single ionization, double ionization, neutral atom acceleration and other timely issues in strong field physics, and delivers useful messages to readers with presenting the classical trajectory perspective on the strong field atomic ionization. The book is intended for graduate students and researchers in the field of laser physics, atom molecule physics and theoretical physics. Dr. Jie Liu is a professor of Institute of Applied Physics and Computational Mathematics, China and Peking University.

  7. Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

    DEFF Research Database (Denmark)

    Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

    2005-01-01

    Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green's function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between the f...

  8. A Computer-Controlled Classroom Model of an Atomic Force Microscope

    Science.gov (United States)

    Engstrom, Tyler A.; Johnson, Matthew M.; Eklund, Peter C.; Russin, Timothy J.

    2015-01-01

    The concept of "seeing by feeling" as a way to circumvent limitations on sight is universal on the macroscopic scale--reading Braille, feeling one's way around a dark room, etc. The development of the atomic force microscope (AFM) in 1986 extended this concept to imaging in the nanoscale. While there are classroom demonstrations that use…

  9. Optical model theory of elastic electron- and positron-atom scattering at intermediate energies

    International Nuclear Information System (INIS)

    Joachain, C.J.

    1977-01-01

    It is stated that the basic idea of the optical model theory is to enable analysis of the elastic scattering of a particle from a complex target by replacing the complicated interactions between the beam and the target by an optical potential, or pseudopotential, in which the incident particle moves. Once the optical potential is determined the original many-body elastic scattering problem reduces to a one-body situation. The resulting optical potential is, however, a very complicated operator, and the formal expressions obtained from first principles for the optical potential can only be evaluated approximately in a few simple cases, such as high energy elastic hadron-nucleus scattering, for the the optical potential can be expressed in terms of two-body hadron-nucleon amplitudes, and the non-relativistic elastic scattering of fast charged particles by atoms. The elastic scattering of an electron or positron by a neutral atom at intermediate energies is here considered. Exchange effects between the projectile and the atomic electrons are considered; also absorption and polarisation effects. Applications of the full-wave optical model have so far only been made to the elastic scattering of fast electrons and positrons by atomic H, He, Ne, and Ar. Agreements of the optical model results with absolute measurements of differential cross sections for electron scattering are very good, an agreement that improves as the energy increases, but deteriorates quickly as the incident energy becomes lower than 50 eV for atomic H or 100 eV for He. For more complex atoms the optical model calculations also appear very encouraging. With regard to positron-atom elastic scattering the optical model results for positron-He scattering differ markedly at small angles from the corresponding electron-He values. It would be interesting to have experimental angular distributions of positron-atom elastic scattering in order to check predictions of the optical model theory. (U.K.)

  10. Simultaneous nested modeling from the synoptic scale to the LES scale for wind energy applications

    DEFF Research Database (Denmark)

    Liu, Yubao; Warner, Tom; Liu, Yuewei

    2011-01-01

    This paper describes an advanced multi-scale weather modeling system, WRF–RTFDDA–LES, designed to simulate synoptic scale (~2000 km) to small- and micro-scale (~100 m) circulations of real weather in wind farms on simultaneous nested grids. This modeling system is built upon the National Center f...

  11. Ab initio and atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    International Nuclear Information System (INIS)

    Piochaud, J.B.; Becquart, C.S.; Domain, C.

    2013-01-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multi-scale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe 70 Cr 20 Ni 10 ). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT (Density Functional Theory) calculations. The point defect properties in the Fe 70 Cr 20 Ni 10 , and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation (TNES) and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed. Preliminary results show that it is the solute- grain boundaries interactions which drive TNES

  12. Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing

    Science.gov (United States)

    Farrell, Kathryn; Oden, J. Tinsley

    2014-07-01

    Coarse-grained models of atomic systems, created by aggregating groups of atoms into molecules to reduce the number of degrees of freedom, have been used for decades in important scientific and technological applications. In recent years, interest in developing a more rigorous theory for coarse graining and in assessing the predictivity of coarse-grained models has arisen. In this work, Bayesian methods for the calibration and validation of coarse-grained models of atomistic systems in thermodynamic equilibrium are developed. For specificity, only configurational models of systems in canonical ensembles are considered. Among major challenges in validating coarse-grained models are (1) the development of validation processes that lead to information essential in establishing confidence in the model's ability predict key quantities of interest and (2), above all, the determination of the coarse-grained model itself; that is, the characterization of the molecular architecture, the choice of interaction potentials and thus parameters, which best fit available data. The all-atom model is treated as the "ground truth," and it provides the basis with respect to which properties of the coarse-grained model are compared. This base all-atom model is characterized by an appropriate statistical mechanics framework in this work by canonical ensembles involving only configurational energies. The all-atom model thus supplies data for Bayesian calibration and validation methods for the molecular model. To address the first challenge, we develop priors based on the maximum entropy principle and likelihood functions based on Gaussian approximations of the uncertainties in the parameter-to-observation error. To address challenge (2), we introduce the notion of model plausibilities as a means for model selection. This methodology provides a powerful approach toward constructing coarse-grained models which are most plausible for given all-atom data. We demonstrate the theory and

  13. Models of Small-Scale Patchiness

    Science.gov (United States)

    McGillicuddy, D. J.

    2001-01-01

    Patchiness is perhaps the most salient characteristic of plankton populations in the ocean. The scale of this heterogeneity spans many orders of magnitude in its spatial extent, ranging from planetary down to microscale. It has been argued that patchiness plays a fundamental role in the functioning of marine ecosystems, insofar as the mean conditions may not reflect the environment to which organisms are adapted. Understanding the nature of this patchiness is thus one of the major challenges of oceanographic ecology. The patchiness problem is fundamentally one of physical-biological-chemical interactions. This interconnection arises from three basic sources: (1) ocean currents continually redistribute dissolved and suspended constituents by advection; (2) space-time fluctuations in the flows themselves impact biological and chemical processes, and (3) organisms are capable of directed motion through the water. This tripartite linkage poses a difficult challenge to understanding oceanic ecosystems: differentiation between the three sources of variability requires accurate assessment of property distributions in space and time, in addition to detailed knowledge of organismal repertoires and the processes by which ambient conditions control the rates of biological and chemical reactions. Various methods of observing the ocean tend to lie parallel to the axes of the space/time domain in which these physical-biological-chemical interactions take place. Given that a purely observational approach to the patchiness problem is not tractable with finite resources, the coupling of models with observations offers an alternative which provides a context for synthesis of sparse data with articulations of fundamental principles assumed to govern functionality of the system. In a sense, models can be used to fill the gaps in the space/time domain, yielding a framework for exploring the controls on spatially and temporally intermittent processes. The following discussion highlights

  14. Studying the Consistency between and within the Student Mental Models for Atomic Structure

    Science.gov (United States)

    Zarkadis, Nikolaos; Papageorgiou, George; Stamovlasis, Dimitrios

    2017-01-01

    Science education research has revealed a number of student mental models for atomic structure, among which, the one based on Bohr's model seems to be the most dominant. The aim of the current study is to investigate the coherence of these models when students apply them for the explanation of a variety of situations. For this purpose, a set of…

  15. Energy exchange in thermal energy atom-surface scattering: impulsive models

    International Nuclear Information System (INIS)

    Barker, J.A.; Auerbach, D.J.

    1979-01-01

    Energy exchange in thermal energy atom surface collisions is studied using impulsive ('hard cube' and 'hard sphere') models. Both models reproduce the observed nearly linear relation between outgoing and incoming energies. In addition, the hard-sphere model accounts for the widths of the outcoming energy distributions. (Auth.)

  16. DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions.

    Science.gov (United States)

    Blaško, Martin; Mach, Pavel; Antušek, Andrej; Urban, Miroslav

    2018-02-08

    Using DFT modeling, we analyze the concerted action of gold atoms and dispersion interactions in cross-linked polyethylene. Our model consists of two oligomer chains (PEn) with 7, 11, 15, 19, or 23 carbon atoms in each oligomer cross-linked with one to three Au atoms through C-Au-C bonds. In structures with a single gold atom the C-Au-C bond is located in the central position of the oligomer. Binding energies (BEs) with respect to two oligomer radical fragments and Au are as high as 362-489 kJ/mol depending on the length of the oligomer chain. When the dispersion contribution in PEn-Au-PEn oligomers is omitted, BE is almost independent of the number of carbon atoms, lying between 293 and 296 kJ/mol. The dispersion energy contributions to BEs in PEn-Au-PEn rise nearly linearly with the number of carbon atoms in the PEn chain. The carbon-carbon distance in the C-Au-C moiety is around 4.1 Å, similar to the bond distance between saturated closed shell chains in the polyethylene crystal. BEs of pure saturated closed shell PEn-PEn oligomers are 51-187 kJ/mol. Both Au atoms and dispersion interactions contribute considerably to the creation of nearly parallel chains of oligomers with reasonably high binding energies.

  17. Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.

    Science.gov (United States)

    Orben, Claudia M; Dittrich, Birger

    2014-06-01

    For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.

  18. Ion-reversibility studies in amorphous solids using the two-atom scattering model

    International Nuclear Information System (INIS)

    Oen, O.S.

    1981-06-01

    An analytical two-atom scattering model has been developed to treat the recent discovery of the enhancement near 180 0 of Rutherford backscattering yields from disordered solids. In contrast to conventional calculations of Rutherford backscattering that treat scattering from a single atom only (the backscattering atom), the present model includes the interaction of a second atom lying between the target surface and the backscattering plane. The projectile ion makes a glancing collision with this second atom both before and after it is backscattered. The model predicts an enhancement effect whose physical origin arises from the tolerance of path for those ions whose inward and outward trajectories lie in the vicinity of the critical impact parameter. Results using Moliere scattering show how the yield enhancement depends on ion energy, backscattering depth, exit angle, scattering potential, atomic numbers of the projectile and target, and target density. In the model the critical impact parameter and critical angle play important roles. It is shown that these quantities depend on a single dimensionless parameter and analytical expressions for them are given which are accurate to better than 1%

  19. Atomic-scale observation of lithiation reaction front in nanoscale SnO2 materials

    KAUST Repository

    Nie, Anmin; Gan, Liyong; Cheng, Yingchun; Asayesh-Ardakani, Hasti; Li, Qianqian; Dong, Cezhou; Tao, Runzhe; Mashayek, Farzad; Wang, Hongtao; Schwingenschlö gl, Udo; Klie, Robert F.; Yassar, Reza Shahbazian

    2013-01-01

    In the present work, taking advantage of aberration-corrected scanning transmission electron microscopy, we show that the dynamic lithiation process of anode materials can be revealed in an unprecedented resolution. Atomically resolved imaging of the lithiation process in SnO2 nanowires illustrated that the movement, reaction, and generation of b = [1Ì...1Ì...1] mixed dislocations leading the lithiated stripes effectively facilitated lithium-ion insertion into the crystalline interior. The geometric phase analysis and density functional theory simulations indicated that lithium ions initial preference to diffuse along the [001] direction in the {200} planes of SnO2 nanowires introduced the lattice expansion and such dislocation behaviors. At the later stages of lithiation, the Li-induced amorphization of rutile SnO2 and the formation of crystalline Sn and LixSn particles in the Li2O matrix were observed. © 2013 American Chemical Society.

  20. Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

    Science.gov (United States)

    Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

    2018-03-01

    We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

  1. Atomic-scale observation of lithiation reaction front in nanoscale SnO2 materials

    KAUST Repository

    Nie, Anmin

    2013-07-23

    In the present work, taking advantage of aberration-corrected scanning transmission electron microscopy, we show that the dynamic lithiation process of anode materials can be revealed in an unprecedented resolution. Atomically resolved imaging of the lithiation process in SnO2 nanowires illustrated that the movement, reaction, and generation of b = [1Ì...1Ì...1] mixed dislocations leading the lithiated stripes effectively facilitated lithium-ion insertion into the crystalline interior. The geometric phase analysis and density functional theory simulations indicated that lithium ions initial preference to diffuse along the [001] direction in the {200} planes of SnO2 nanowires introduced the lattice expansion and such dislocation behaviors. At the later stages of lithiation, the Li-induced amorphization of rutile SnO2 and the formation of crystalline Sn and LixSn particles in the Li2O matrix were observed. © 2013 American Chemical Society.

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

    Energy Technology Data Exchange (ETDEWEB)

    Singh, R. K.

    2003-04-16

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

  3. The contribution of atom accessibility to site of metabolism models for cytochromes P450

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Rostkowski, M.; Gloriam, D.E.

    2013-01-01

    Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D...... coordinates. The method was implemented in the SMARTCyp site of metabolism prediction models and improved the results by up to 4 percentage points for nine cytochrome P450 isoforms. The final models are made available at http://www.farma.ku.dk/smartcyp.......Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D...

  4. Large scale injection test (LASGIT) modelling

    International Nuclear Information System (INIS)

    Arnedo, D.; Olivella, S.; Alonso, E.E.

    2010-01-01

    Document available in extended abstract form only. With the objective of understanding the gas flow processes through clay barriers in schemes of radioactive waste disposal, the Lasgit in situ experiment was planned and is currently in progress. The modelling of the experiment will permit to better understand of the responses, to confirm hypothesis of mechanisms and processes and to learn in order to design future experiments. The experiment and modelling activities are included in the project FORGE (FP7). The in situ large scale injection test Lasgit is currently being performed at the Aespoe Hard Rock Laboratory by SKB and BGS. An schematic layout of the test is shown. The deposition hole follows the KBS3 scheme. A copper canister is installed in the axe of the deposition hole, surrounded by blocks of highly compacted MX-80 bentonite. A concrete plug is placed at the top of the buffer. A metallic lid anchored to the surrounding host rock is included in order to prevent vertical movements of the whole system during gas injection stages (high gas injection pressures are expected to be reached). Hydration of the buffer material is achieved by injecting water through filter mats, two placed at the rock walls and two at the interfaces between bentonite blocks. Water is also injected through the 12 canister filters. Gas injection stages are performed injecting gas to some of the canister injection filters. Since the water pressure and the stresses (swelling pressure development) will be high during gas injection, it is necessary to inject at high gas pressures. This implies mechanical couplings as gas penetrates after the gas entry pressure is achieved and may produce deformations which in turn lead to permeability increments. A 3D hydro-mechanical numerical model of the test using CODE-BRIGHT is presented. The domain considered for the modelling is shown. The materials considered in the simulation are the MX-80 bentonite blocks (cylinders and rings), the concrete plug

  5. Modeling of micro-scale thermoacoustics

    Energy Technology Data Exchange (ETDEWEB)

    Offner, Avshalom [The Nancy and Stephen Grand Technion Energy Program, Technion-Israel Institute of Technology, Haifa 32000 (Israel); Department of Civil and Environmental Engineering, Technion-Israel Institute of Technology, Haifa 32000 (Israel); Ramon, Guy Z., E-mail: ramong@technion.ac.il [Department of Civil and Environmental Engineering, Technion-Israel Institute of Technology, Haifa 32000 (Israel)

    2016-05-02

    Thermoacoustic phenomena, that is, onset of self-sustained oscillations or time-averaged fluxes in a sound wave, may be harnessed as efficient and robust heat transfer devices. Specifically, miniaturization of such devices holds great promise for cooling of electronics. At the required small dimensions, it is expected that non-negligible slip effects exist at the solid surface of the “stack”-a porous matrix, which is used for maintaining the correct temporal phasing of the heat transfer between the solid and oscillating gas. Here, we develop theoretical models for thermoacoustic engines and heat pumps that account for slip, within the standing-wave approximation. Stability curves for engines with both no-slip and slip boundary conditions were calculated; the slip boundary condition curve exhibits a lower temperature difference compared with the no slip curve for resonance frequencies that characterize micro-scale devices. Maximum achievable temperature differences across the stack of a heat pump were also calculated. For this case, slip conditions are detrimental and such a heat pump would maintain a lower temperature difference compared to larger devices, where slip effects are negligible.

  6. Modeling of micro-scale thermoacoustics

    International Nuclear Information System (INIS)

    Offner, Avshalom; Ramon, Guy Z.

    2016-01-01

    Thermoacoustic phenomena, that is, onset of self-sustained oscillations or time-averaged fluxes in a sound wave, may be harnessed as efficient and robust heat transfer devices. Specifically, miniaturization of such devices holds great promise for cooling of electronics. At the required small dimensions, it is expected that non-negligible slip effects exist at the solid surface of the “stack”-a porous matrix, which is used for maintaining the correct temporal phasing of the heat transfer between the solid and oscillating gas. Here, we develop theoretical models for thermoacoustic engines and heat pumps that account for slip, within the standing-wave approximation. Stability curves for engines with both no-slip and slip boundary conditions were calculated; the slip boundary condition curve exhibits a lower temperature difference compared with the no slip curve for resonance frequencies that characterize micro-scale devices. Maximum achievable temperature differences across the stack of a heat pump were also calculated. For this case, slip conditions are detrimental and such a heat pump would maintain a lower temperature difference compared to larger devices, where slip effects are negligible.

  7. Atomic-scale structure and formation of self-assembled In(Ga)As quantum rings

    NARCIS (Netherlands)

    Offermans, P.; Koenraad, P.M.; Wolter, J.H.; Granados, D.; Garcia, J.M.; Fomin, V.; Gladilin, V.N.; Devreese, J.T.

    2006-01-01

    The authors present an at.-scale anal. of the In distribution of self-assembled (In,Ga)As quantum rings (QRs), which are formed from InAs quantum dots by capping with a thin layer of GaAs and subsequent annealing. The size and shape of QRs as obsd. by cross-sectional scanning tunneling microscopy

  8. A multi-scale modeling of surface effect via the modified boundary Cauchy-Born model

    Energy Technology Data Exchange (ETDEWEB)

    Khoei, A.R., E-mail: arkhoei@sharif.edu; Aramoon, A.

    2012-10-01

    In this paper, a new multi-scale approach is presented based on the modified boundary Cauchy-Born (MBCB) technique to model the surface effects of nano-structures. The salient point of the MBCB model is the definition of radial quadrature used in the surface elements which is an indicator of material behavior. The characteristics of quadrature are derived by interpolating data from atoms laid in a circular support around the quadrature, in a least-square scene. The total-Lagrangian formulation is derived for the equivalent continua by employing the Cauchy-Born hypothesis for calculating the strain energy density function of the continua. The numerical results of the proposed method are compared with direct atomistic and finite element simulation results to indicate that the proposed technique provides promising results for modeling surface effects of nano-structures. - Highlights: Black-Right-Pointing-Pointer A multi-scale approach is presented to model the surface effects in nano-structures. Black-Right-Pointing-Pointer The total-Lagrangian formulation is derived by employing the Cauchy-Born hypothesis. Black-Right-Pointing-Pointer The radial quadrature is used to model the material behavior in surface elements. Black-Right-Pointing-Pointer The quadrature characteristics are derived using the data at the atomistic level.

  9. Multi-Scale Models for the Scale Interaction of Organized Tropical Convection

    Science.gov (United States)

    Yang, Qiu

    Assessing the upscale impact of organized tropical convection from small spatial and temporal scales is a research imperative, not only for having a better understanding of the multi-scale structures of dynamical and convective fields in the tropics, but also for eventually helping in the design of new parameterization strategies to improve the next-generation global climate models. Here self-consistent multi-scale models are derived systematically by following the multi-scale asymptotic methods and used to describe the hierarchical structures of tropical atmospheric flows. The advantages of using these multi-scale models lie in isolating the essential components of multi-scale interaction and providing assessment of the upscale impact of the small-scale fluctuations onto the large-scale mean flow through eddy flux divergences of momentum and temperature in a transparent fashion. Specifically, this thesis includes three research projects about multi-scale interaction of organized tropical convection, involving tropical flows at different scaling regimes and utilizing different multi-scale models correspondingly. Inspired by the observed variability of tropical convection on multiple temporal scales, including daily and intraseasonal time scales, the goal of the first project is to assess the intraseasonal impact of the diurnal cycle on the planetary-scale circulation such as the Hadley cell. As an extension of the first project, the goal of the second project is to assess the intraseasonal impact of the diurnal cycle over the Maritime Continent on the Madden-Julian Oscillation. In the third project, the goals are to simulate the baroclinic aspects of the ITCZ breakdown and assess its upscale impact on the planetary-scale circulation over the eastern Pacific. These simple multi-scale models should be useful to understand the scale interaction of organized tropical convection and help improve the parameterization of unresolved processes in global climate models.

  10. Student perception and conceptual development as represented by student mental models of atomic structure

    Science.gov (United States)

    Park, Eun Jung

    The nature of matter based upon atomic theory is a principal concept in science; hence, how to teach and how to learn about atoms is an important subject for science education. To this end, this study explored student perceptions of atomic structure and how students learn about this concept by analyzing student mental models of atomic structure. Changes in student mental models serve as a valuable resource for comprehending student conceptual development. Data was collected from students who were taking the introductory chemistry course. Responses to course examinations, pre- and post-questionnaires, and pre- and post-interviews were used to analyze student mental models of atomic structure. First, this study reveals that conceptual development can be achieved, either by elevating mental models toward higher levels of understanding or by developing a single mental model. This study reinforces the importance of higher-order thinking skills to enable students to relate concepts in order to construct a target model of atomic structure. Second, Bohr's orbital structure seems to have had a strong influence on student perceptions of atomic structure. With regard to this finding, this study suggests that it is instructionally important to teach the concept of "orbitals" related to "quantum theory." Third, there were relatively few students who had developed understanding at the level of the target model, which required student understanding of the basic ideas of quantum theory. This study suggests that the understanding of atomic structure based on the idea of quantum theory is both important and difficult. Fourth, this study included different student assessments comprised of course examinations, questionnaires, and interviews. Each assessment can be used to gather information to map out student mental models. Fifth, in the comparison of the pre- and post-interview responses, this study showed that high achieving students moved toward more improved models or to advanced

  11. Model Development for Atomic Force Microscope Stage Mechanisms

    National Research Council Canada - National Science Library

    Smith, Ralph C; Hatch, Andrew G; De, Tathagata; Salapaka, Murti V; Raye, Julie K; del Rosario, Ricardo C

    2005-01-01

    In this paper, we develop nonlinear constitutive equations and resulting system models quantifying the nonlinear and hysteretic field-displacement relations inherent to lead zirconate titanate (PZT...

  12. SDG and qualitative trend based model multiple scale validation

    Science.gov (United States)

    Gao, Dong; Xu, Xin; Yin, Jianjin; Zhang, Hongyu; Zhang, Beike

    2017-09-01

    Verification, Validation and Accreditation (VV&A) is key technology of simulation and modelling. For the traditional model validation methods, the completeness is weak; it is carried out in one scale; it depends on human experience. The SDG (Signed Directed Graph) and qualitative trend based multiple scale validation is proposed. First the SDG model is built and qualitative trends are added to the model. And then complete testing scenarios are produced by positive inference. The multiple scale validation is carried out by comparing the testing scenarios with outputs of simulation model in different scales. Finally, the effectiveness is proved by carrying out validation for a reactor model.

  13. Free-free opacity in dense plasmas with an average atom model

    International Nuclear Information System (INIS)

    Shaffer, Nathaniel R.; Ferris, Natalie G.; Colgan, James Patrick; Kilcrease, David Parker; Starrett, Charles Edward

    2017-01-01

    A model for the free-free opacity of dense plasmas is presented. The model uses a previously developed average atom model, together with the Kubo-Greenwood model for optical conductivity. This, in turn, is used to calculate the opacity with the Kramers-Kronig dispersion relations. Furthermore, comparisons to other methods for dense deuterium results in excellent agreement with DFT-MD simulations, and reasonable agreement with a simple Yukawa screening model corrected to satisfy the conductivity sum rule.

  14. Atomic-scale Visualization of Electronic Nematicity and Cooper Pairing in Iron-based Superconductors

    Science.gov (United States)

    Allan, Milan P.

    2013-03-01

    The mechanism of high-temperature superconductivity in the relatively novel iron-based high-Tc superconductors is unresolved, both in terms of how the phases evolve with doping, and in terms of the actual Cooper pairing process. To explore these issues, we used spectroscopic-imaging scanning tunneling microscopy to study the electronic structure of CaFe2As2 in the antiferromagnetic-orthorhombic `parent' state from which the superconductivity emerges. We discovered and visualized the now widely studied electronic `nematicity' of this phase, whose suppression is associated with the emergence of superconductivity (Science 327, 181, 2010). As subsequent transport experiments discovered a related anisotropic conductance which increases with dopant concentration, the interplay between the electronic structure surrounding each dopant atom, quasiparticle scattering therefrom, and the transport nematicity has become a pivotal focus of research. We find that substituting Co for Fe atoms in underdoped Ca(Fe1-xCox)2As2 generates a dense population of identical and strongly anisotropic impurity states that are distributed randomly but aligned with the antiferromagnetic a-axis. We also demonstrate, by imaging their surrounding interference patterns, that these impurity states scatter quasiparticles and thus influence transport in a highly anisotropic manner (M.P. Allan et al., 2013). Next, we studied the momentum dependence of the energy gaps of iron-based superconductivity, now focusing on LiFeAs. If strong electron-electron interactions mediate the Cooper pairing, then momentum-space anisotropic superconducting energy gaps Δi (k) were predicted by multiple techniques to appear on the different electronic bands i. We introduced intraband Bogoliubov quasiparticle scattering interference (QPI) techniques for the determination of anisotropic energy gaps to test these hypotheses and discovered the anisotropy, magnitude, and relative orientations of the energy gaps on multiple

  15. Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

    International Nuclear Information System (INIS)

    Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

    2014-01-01

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO − photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions

  16. Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

    Science.gov (United States)

    Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

    2014-09-01

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO- photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.

  17. Downscaling modelling system for multi-scale air quality forecasting

    Science.gov (United States)

    Nuterman, R.; Baklanov, A.; Mahura, A.; Amstrup, B.; Weismann, J.

    2010-09-01

    Urban modelling for real meteorological situations, in general, considers only a small part of the urban area in a micro-meteorological model, and urban heterogeneities outside a modelling domain affect micro-scale processes. Therefore, it is important to build a chain of models of different scales with nesting of higher resolution models into larger scale lower resolution models. Usually, the up-scaled city- or meso-scale models consider parameterisations of urban effects or statistical descriptions of the urban morphology, whereas the micro-scale (street canyon) models are obstacle-resolved and they consider a detailed geometry of the buildings and the urban canopy. The developed system consists of the meso-, urban- and street-scale models. First, it is the Numerical Weather Prediction (HIgh Resolution Limited Area Model) model combined with Atmospheric Chemistry Transport (the Comprehensive Air quality Model with extensions) model. Several levels of urban parameterisation are considered. They are chosen depending on selected scales and resolutions. For regional scale, the urban parameterisation is based on the roughness and flux corrections approach; for urban scale - building effects parameterisation. Modern methods of computational fluid dynamics allow solving environmental problems connected with atmospheric transport of pollutants within urban canopy in a presence of penetrable (vegetation) and impenetrable (buildings) obstacles. For local- and micro-scales nesting the Micro-scale Model for Urban Environment is applied. This is a comprehensive obstacle-resolved urban wind-flow and dispersion model based on the Reynolds averaged Navier-Stokes approach and several turbulent closures, i.e. k -ɛ linear eddy-viscosity model, k - ɛ non-linear eddy-viscosity model and Reynolds stress model. Boundary and initial conditions for the micro-scale model are used from the up-scaled models with corresponding interpolation conserving the mass. For the boundaries a

  18. Atomic-scale Studies of Uranium Oxidation and Corrosion by Water Vapour.

    Science.gov (United States)

    Martin, T L; Coe, C; Bagot, P A J; Morrall, P; Smith, G D W; Scott, T; Moody, M P

    2016-07-12

    Understanding the corrosion of uranium is important for its safe, long-term storage. Uranium metal corrodes rapidly in air, but the exact mechanism remains subject to debate. Atom Probe Tomography was used to investigate the surface microstructure of metallic depleted uranium specimens following polishing and exposure to moist air. A complex, corrugated metal-oxide interface was observed, with approximately 60 at.% oxygen content within the oxide. Interestingly, a very thin (~5 nm) interfacial layer of uranium hydride was observed at the oxide-metal interface. Exposure to deuterated water vapour produced an equivalent deuteride signal at the metal-oxide interface, confirming the hydride as originating via the water vapour oxidation mechanism. Hydroxide ions were detected uniformly throughout the oxide, yet showed reduced prominence at the metal interface. These results support a proposed mechanism for the oxidation of uranium in water vapour environments where the transport of hydroxyl species and the formation of hydride are key to understanding the observed behaviour.

  19. Atomic-scale Studies of Uranium Oxidation and Corrosion by Water Vapour

    Science.gov (United States)

    Martin, T. L.; Coe, C.; Bagot, P. A. J.; Morrall, P.; Smith, G. D. W.; Scott, T.; Moody, M. P.

    2016-07-01

    Understanding the corrosion of uranium is important for its safe, long-term storage. Uranium metal corrodes rapidly in air, but the exact mechanism remains subject to debate. Atom Probe Tomography was used to investigate the surface microstructure of metallic depleted uranium specimens following polishing and exposure to moist air. A complex, corrugated metal-oxide interface was observed, with approximately 60 at.% oxygen content within the oxide. Interestingly, a very thin (~5 nm) interfacial layer of uranium hydride was observed at the oxide-metal interface. Exposure to deuterated water vapour produced an equivalent deuteride signal at the metal-oxide interface, confirming the hydride as originating via the water vapour oxidation mechanism. Hydroxide ions were detected uniformly throughout the oxide, yet showed reduced prominence at the metal interface. These results support a proposed mechanism for the oxidation of uranium in water vapour environments where the transport of hydroxyl species and the formation of hydride are key to understanding the observed behaviour.

  20. Visualizing pair formation on the atomic scale in high-Tc superconductors

    International Nuclear Information System (INIS)

    Pasupathy, A.

    2008-01-01

    Full text: Unlike traditional superconductors, the density of states (DOS) of the high-T c superconductor Bi-2212 shows large nanoscale variations that have been detected using scanning tunneling microscopy (STM). Such variations are seen in the low temperature superconducting gap and in features associated with the coupling of pairs to boson modes. In order to understand these variations in the spectra, we perform atomic resolution STM measurements of Bi-2212 as a function of temperature. Using newly developed experimental techniques, we measure the evolution of the DOS from low temperature (T c ) to temperatures where all gaps in the spectrum have disappeared (T>T*). Such measurements show that the pairing gap nucleates in nanoscale regions at temperatures between T c and T*. By normalizing the low temperature DOS (T c ) to the DOS at high temperature, we are able to fit the superconducting DOS to the d-wave BCS form. We find that the experimental spectrum deviations from a simple d-wave fit indicating a strong coupling between electrons and bosonic modes. We will discuss the temperature evolution of these as well as other features in the DOS and correlate such measurements with the inhomogeneity seen in the gap magnitude at low temperature

  1. Site-specific atomic-scale characterisation of retained austenite in a strip cast TRIP steel

    International Nuclear Information System (INIS)

    Xiong, Z.P.; Saleh, A.A.; Marceau, R.K.W.; Taylor, A.S.; Stanford, N.E.; Kostryzhev, A.G.; Pereloma, E.V.

    2017-01-01

    Knowledge of carbon content in retained austenite (RA) with different neighbouring phases is essential to understand the chemical stability of RA, which is useful for microstructure tuning of transformation-induced plasticity (TRIP) steels. The present study investigates different morphologies and chemical compositions of RA by correlating electron backscattering diffraction, transmission electron microscopy and atom probe tomography. The effect of neighbouring phases, such as polygonal ferrite, bainitic ferrite lath, ferrite in granular bainite and carbides, on the carbon content in the RA is investigated. The results reveal that the film RA morphology does not always have a higher carbon content than the blocky RA; as coarse RA sometimes displays a higher carbon content than the fine RA films or islands depending on the neighbouring phases. The diffusion of carbon and manganese between austenite and ferrite in bainitic ferrite/granular bainite has been explained according to either diffusionless and/or diffusional mechanism of bainitic ferrite formation followed by tempering. -- Highlights: •The effect of neighbouring phases on retained austenite (RA) features was investigated. •A lower carbon content in fine/film RA compared to coarse/blocky RA was experimentally demonstrated. •At least locally controlled diffusion of substitutional solutes across the RA/bainitic ferrite lath interface was suggested.

  2. Ultrafast atomic-scale visualization of acoustic phonons generated by optically excited quantum dots

    Directory of Open Access Journals (Sweden)

    Giovanni M. Vanacore

    2017-07-01

    Full Text Available Understanding the dynamics of atomic vibrations confined in quasi-zero dimensional systems is crucial from both a fundamental point-of-view and a technological perspective. Using ultrafast electron diffraction, we monitored the lattice dynamics of GaAs quantum dots—grown by Droplet Epitaxy on AlGaAs—with sub-picosecond and sub-picometer resolutions. An ultrafast laser pulse nearly resonantly excites a confined exciton, which efficiently couples to high-energy acoustic phonons through the deformation potential mechanism. The transient behavior of the measured diffraction pattern reveals the nonequilibrium phonon dynamics both within the dots and in the region surrounding them. The experimental results are interpreted within the theoretical framework of a non-Markovian decoherence, according to which the optical excitation creates a localized polaron within the dot and a travelling phonon wavepacket that leaves the dot at the speed of sound. These findings indicate that integration of a phononic emitter in opto-electronic devices based on quantum dots for controlled communication processes can be fundamentally feasible.

  3. Cometary dust at the smallest scale - latest results of the MIDAS Atomic Force Microscope onboard Rosetta

    Science.gov (United States)

    Bentley, Mark; Torkar, Klaus; Jeszenszky, Harald; Romstedt, Jens; Schmied, Roland; Mannel, Thurid

    2015-04-01

    The MIDAS instrument onboard the Rosetta orbit is a unique combination of a dust collection and handling system and a high resolution Atomic Force Microscope (AFM). By building three-dimensional images of the dust particle topography, MIDAS addresses a range of fundamental questions in Solar System and cometary science. The first few months of dust collection and scanning revealed a deficit of smaller (micron and below) particles but eventually several 10 µm-class grains were discovered. In fact these were unexpectedly large and close to the limit of what is observable with MIDAS. As a result the sharp tip used by the AFM struck the particles from the side, causing particle breakage and distortion. Analyses so far suggest that the collected particles are fluffy aggregates of smaller sub-units, although determination of the size of these sub-units and high resolution re-imaging remains to be done. The latest findings will be presented here, including a description of the particles collected and the implications of these observations for cometary science and the Rosetta mission at comet 67P.

  4. Atom-scale depth localization of biologically important chemical elements in molecular layers.

    Science.gov (United States)

    Schneck, Emanuel; Scoppola, Ernesto; Drnec, Jakub; Mocuta, Cristian; Felici, Roberto; Novikov, Dmitri; Fragneto, Giovanna; Daillant, Jean

    2016-08-23

    In nature, biomolecules are often organized as functional thin layers in interfacial architectures, the most prominent examples being biological membranes. Biomolecular layers play also important roles in context with biotechnological surfaces, for instance, when they are the result of adsorption processes. For the understanding of many biological or biotechnologically relevant phenomena, detailed structural insight into the involved biomolecular layers is required. Here, we use standing-wave X-ray fluorescence (SWXF) to localize chemical elements in solid-supported lipid and protein layers with near-Ångstrom precision. The technique complements traditional specular reflectometry experiments that merely yield the layers' global density profiles. While earlier work mostly focused on relatively heavy elements, typically metal ions, we show that it is also possible to determine the position of the comparatively light elements S and P, which are found in the most abundant classes of biomolecules and are therefore particularly important. With that, we overcome the need of artificial heavy atom labels, the main obstacle to a broader application of high-resolution SWXF in the fields of biology and soft matter. This work may thus constitute the basis for the label-free, element-specific structural investigation of complex biomolecular layers and biological surfaces.

  5. A theoretical-electron-density databank using a model of real and virtual spherical atoms.

    Science.gov (United States)

    Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

    2017-08-01

    A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

  6. Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100- x Al x Metallic Glasses

    Science.gov (United States)

    Tahiri, M.; Hasnaoui, A.; Sbiaai, K.

    2018-06-01

    In this work, we employed molecular dynamics (MD) simulations to study Ti-Al metallic glasses (MGs) using the embedded atom method (EAM) potential to model the atomic interaction with different compositions. The results showed evidence of the metallic glass formation induced by the split occurring in the second peak of the radial distribution function (RDF) curves implying both Ti and Al atoms. The common neighbor analysis (CNA) method confirmed the presence of the icosahedral clusters with a maximum amount observed for an alloy with 75 pct of Al. Analysis of coordination numbers (CNs) indicated that the total CNs are nearly unchanged in these systems. Finally, Voronoi tessellation analyses (VTA) showed a higher value of the number of icosahedral units at Ti25Al75 composition. This specific composition represents a nearby peritectic point localized at a low melting point in the Ti-Al binary phase diagram. The glass forming ability (GFA) becomes important when the fraction of Al increases by forming and connecting "icosahedral-like" clusters (12-coordinated and 13-coordinated ) and by playing a main role in the structure stability of the Ti-Al MGs.

  7. Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100-x Al x Metallic Glasses

    Science.gov (United States)

    Tahiri, M.; Hasnaoui, A.; Sbiaai, K.

    2018-03-01

    In this work, we employed molecular dynamics (MD) simulations to study Ti-Al metallic glasses (MGs) using the embedded atom method (EAM) potential to model the atomic interaction with different compositions. The results showed evidence of the metallic glass formation induced by the split occurring in the second peak of the radial distribution function (RDF) curves implying both Ti and Al atoms. The common neighbor analysis (CNA) method confirmed the presence of the icosahedral clusters with a maximum amount observed for an alloy with 75 pct of Al. Analysis of coordination numbers (CNs) indicated that the total CNs are nearly unchanged in these systems. Finally, Voronoi tessellation analyses (VTA) showed a higher value of the number of icosahedral units at Ti25Al75 composition. This specific composition represents a nearby peritectic point localized at a low melting point in the Ti-Al binary phase diagram. The glass forming ability (GFA) becomes important when the fraction of Al increases by forming and connecting "icosahedral-like" clusters (12-coordinated and 13-coordinated ) and by playing a main role in the structure stability of the Ti-Al MGs.

  8. Verification of Simulation Results Using Scale Model Flight Test Trajectories

    National Research Council Canada - National Science Library

    Obermark, Jeff

    2004-01-01

    .... A second compromise scaling law was investigated as a possible improvement. For ejector-driven events at minimum sideslip, the most important variables for scale model construction are the mass moment of inertia and ejector...

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

    Science.gov (United States)

    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

  10. Models of the Dynamics of Spatially Separated Broadband Electromagnetic Fields Interacting with Resonant Atoms

    Science.gov (United States)

    Basharov, A. M.

    2018-03-01

    The Markov model of spontaneous emission of an atom localized in a spatial region with a broadband electromagnetic field with zero photon density is considered in the conditions of coupling of the electromagnetic field with the broadband field of a neighboring space. The evolution operator of the system and the kinetic equation for the atom are obtained. It is shown that the field coupling constant affects the rate of spontaneous emission of the atom, but is not manifested in the atomic frequency shift. The analytic expression for the radiative decay constant for the atom is found to be analogous in a certain sense to the expression for the decay constant for a singly excited localized ensemble of identical atoms in the conditions when the effect of stabilization of its excited state by the Stark interaction with the vacuum broadband electromagnetic field is manifested. The model is formulated based on quantum stochastic differential equations of the non- Wiener type and the generalized algebra of the Ito differential of quantum random processes.

  11. Interaction of attosecond electromagnetic pulses with atoms: The exactly solvable model

    International Nuclear Information System (INIS)

    Popov, Yu. V.; Kouzakov, K. A.; Vinitsky, S. I.; Gusev, A. A.

    2007-01-01

    We consider the exactly solvable model of interaction of zero-duration electromagnetic pulses with an atom. The model has a number of peculiar properties which are outlined in the cases of a single pulse and two opposite pulses. In perspective, it can be useful in different fields of physics involving interaction of attosecond laser pulses with quantum systems

  12. A comparison of two atomic models for the radiative properties of dense hot low Z plasmas

    International Nuclear Information System (INIS)

    Minguez, E.; Sauvan, P.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Florido, R.; Martel, P.; Angelo, P.; Schott, R.; Philippe, F.; Leboucher-Dalimier, E.; Mancini, R.

    2003-01-01

    In this work, two different atomic models (ANALOP based on parametric potentials and IDEFIX based on the dicenter model) are used to calculate the opacities for bound-bound transitions in hot dense, low Z plasmas, and the results are compared to each other. In addition, the ANALOP code has been used to compute free-bound cross sections for hydrogen-like ions

  13. COUPLED ATOMIZATION AND SPRAY MODELLING IN THE SPRAY FORMING PROCESS USING OPENFOAM

    DEFF Research Database (Denmark)

    Gjesing, Rasmus; Hattel, Jesper Henri; Fritsching, Udo

    2009-01-01

    The paper presents a numerical model capable of simulating the atomization, break-up and in-flight spray phenomena in the spray forming process. The model is developed and implemented in the freeware code openFOAM. The focus is on studying the coupling effect of the melt break-up phenomena...

  14. UROX 2.0: an interactive tool for fitting atomic models into electron-microscopy reconstructions

    International Nuclear Information System (INIS)

    Siebert, Xavier; Navaza, Jorge

    2009-01-01

    UROX is software designed for the interactive fitting of atomic models into electron-microscopy reconstructions. The main features of the software are presented, along with a few examples. Electron microscopy of a macromolecular structure can lead to three-dimensional reconstructions with resolutions that are typically in the 30–10 Å range and sometimes even beyond 10 Å. Fitting atomic models of the individual components of the macromolecular structure (e.g. those obtained by X-ray crystallography or nuclear magnetic resonance) into an electron-microscopy map allows the interpretation of the latter at near-atomic resolution, providing insight into the interactions between the components. Graphical software is presented that was designed for the interactive fitting and refinement of atomic models into electron-microscopy reconstructions. Several characteristics enable it to be applied over a wide range of cases and resolutions. Firstly, calculations are performed in reciprocal space, which results in fast algorithms. This allows the entire reconstruction (or at least a sizeable portion of it) to be used by taking into account the symmetry of the reconstruction both in the calculations and in the graphical display. Secondly, atomic models can be placed graphically in the map while the correlation between the model-based electron density and the electron-microscopy reconstruction is computed and displayed in real time. The positions and orientations of the models are refined by a least-squares minimization. Thirdly, normal-mode calculations can be used to simulate conformational changes between the atomic model of an individual component and its corresponding density within a macromolecular complex determined by electron microscopy. These features are illustrated using three practical cases with different symmetries and resolutions. The software, together with examples and user instructions, is available free of charge at http://mem.ibs.fr/UROX/

  15. Atomic and nano-scale characterization of a 50-year-old hydrated C3S paste

    KAUST Repository

    Geng, Guoqing

    2015-07-15

    This paper investigates the atomic and nano-scale structures of a 50-year-old hydrated alite paste. Imaged by TEM, the outer product C-S-H fibers are composed of particles that are 1.5-2 nm thick and several tens of nanometers long. 29Si NMR shows 47.9% Q1 and 52.1% Q2, with a mean SiO4 tetrahedron chain length (MCL) of 4.18, indicating a limited degree of polymerization after 50 years\\' hydration. A Scanning Transmission X-ray Microscopy (STXM) study was conducted on this late-age paste and a 1.5 year old hydrated C3S solution. Near Edge X-ray Absorption Fine Structure (NEXAFS) at Ca L3,2-edge indicates that Ca2 + in C-S-H is in an irregular symmetric coordination, which agrees more with the atomic structure of tobermorite than that of jennite. At Si K-edge, multi-scattering phenomenon is sensitive to the degree of polymerization, which has the potential to unveil the structure of the SiO44 - tetrahedron chain. © 2015 Elsevier Ltd. All rights reserved.

  16. Atomic and nano-scale characterization of a 50-year-old hydrated C3S paste

    KAUST Repository

    Geng, Guoqing; Taylor, Rae; Bae, Sungchul; Herná ndez-Cruz, Daniel; Kilcoyne, David A.; Emwas, Abdul-Hamid M.; Monteiro, Paulo J M

    2015-01-01

    This paper investigates the atomic and nano-scale structures of a 50-year-old hydrated alite paste. Imaged by TEM, the outer product C-S-H fibers are composed of particles that are 1.5-2 nm thick and several tens of nanometers long. 29Si NMR shows 47.9% Q1 and 52.1% Q2, with a mean SiO4 tetrahedron chain length (MCL) of 4.18, indicating a limited degree of polymerization after 50 years' hydration. A Scanning Transmission X-ray Microscopy (STXM) study was conducted on this late-age paste and a 1.5 year old hydrated C3S solution. Near Edge X-ray Absorption Fine Structure (NEXAFS) at Ca L3,2-edge indicates that Ca2 + in C-S-H is in an irregular symmetric coordination, which agrees more with the atomic structure of tobermorite than that of jennite. At Si K-edge, multi-scattering phenomenon is sensitive to the degree of polymerization, which has the potential to unveil the structure of the SiO44 - tetrahedron chain. © 2015 Elsevier Ltd. All rights reserved.

  17. Probing and Manipulating the Interfacial Defects of InGaAs Dual-Layer Metal Oxides at the Atomic Scale.

    Science.gov (United States)

    Wu, Xing; Luo, Chen; Hao, Peng; Sun, Tao; Wang, Runsheng; Wang, Chaolun; Hu, Zhigao; Li, Yawei; Zhang, Jian; Bersuker, Gennadi; Sun, Litao; Pey, Kinleong

    2018-01-01

    The interface between III-V and metal-oxide-semiconductor materials plays a central role in the operation of high-speed electronic devices, such as transistors and light-emitting diodes. The high-speed property gives the light-emitting diodes a high response speed and low dark current, and they are widely used in communications, infrared remote sensing, optical detection, and other fields. The rational design of high-performance devices requires a detailed understanding of the electronic structure at this interface; however, this understanding remains a challenge, given the complex nature of surface interactions and the dynamic relationship between the morphology evolution and electronic structures. Herein, in situ transmission electron microscopy is used to probe and manipulate the structural and electrical properties of ZrO 2 films on Al 2 O 3 and InGaAs substrate at the atomic scale. Interfacial defects resulting from the spillover of the oxygen-atom conduction-band wavefunctions are resolved. This study unearths the fundamental defect-driven interfacial electric structure of III-V semiconductor materials and paves the way to future high-speed and high-reliability devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Detection and control of broken symmetries with Andreev bound state tunneling spectroscopy: effects of atomic-scale disorder

    International Nuclear Information System (INIS)

    Greene, L.H.; Hentges, P.J.; Aubin, H.; Aprili, M.; Badica, E.; Covington, M.; Pafford, M.M.; Westwood, G.; Klemperer, W.G.; Jian, Sha; Hinks, D.G.

    2004-01-01

    Quasiparticle planar tunneling spectroscopy is used to study unconventional superconductivity in YBa 2 Cu 3 O 7 (YBCO) thin films and Bi 2 Sr 2 CaCu 2 O 8 (BSCCO) single crystals. Tunneling conductances are obtained as a function of crystallographic orientation, applied magnetic field (magnitude and orientation), atomic substitution and surface damage. Our systematic studies confirm that the observed zero-bias conductance peak (ZBCP), a measure of the near-surface quasiparticle (QP) density of states (DoS), is comprised of Andreev bound states (ABS) resulting directly from the sign change of the d-wave order parameter (OP) at the Fermi surface. Our data, plus a literature search, reveals a consistency in the observation of the splitting of the ZBCP in optimally-doped materials. We note that the splitting of the ZBCP observed in applied field, and the spontaneous splitting observed at lower temperatures in zero field, occur concomitantly in a given junction, and that observation of this splitting is dependent upon two parameters: (1) the magnitude of the tunneling cone and (2) the degree of atomic-scale disorder at the interface

  19. Atomic and nano-scale characterization of a 50-year-old hydrated C3S paste

    International Nuclear Information System (INIS)

    Geng, Guoqing; Taylor, Rae; Bae, Sungchul; Hernández-Cruz, Daniel; Kilcoyne, David A.; Emwas, Abdul-Hamid; Monteiro, Paulo J.M.

    2015-01-01

    This paper investigates the atomic and nano-scale structures of a 50-year-old hydrated alite paste. Imaged by TEM, the outer product C–S–H fibers are composed of particles that are 1.5–2 nm thick and several tens of nanometers long. 29 Si NMR shows 47.9% Q 1 and 52.1% Q 2 , with a mean SiO 4 tetrahedron chain length (MCL) of 4.18, indicating a limited degree of polymerization after 50 years' hydration. A Scanning Transmission X-ray Microscopy (STXM) study was conducted on this late-age paste and a 1.5 year old hydrated C 3 S solution. Near Edge X-ray Absorption Fine Structure (NEXAFS) at Ca L 3,2 -edge indicates that Ca 2+ in C–S–H is in an irregular symmetric coordination, which agrees more with the atomic structure of tobermorite than that of jennite. At Si K-edge, multi-scattering phenomenon is sensitive to the degree of polymerization, which has the potential to unveil the structure of the SiO 4 4− tetrahedron chain.

  20. Galilean invariance in the exponential model of atomic collisions

    International Nuclear Information System (INIS)

    del Pozo, A.; Riera, A.; Yaez, M.

    1986-01-01

    Using the X/sup n/ + (1s 2 )+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He + (1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed

  1. Self-referenced coherent diffraction x-ray movie of Ångstrom- and femtosecond-scale atomic motion

    International Nuclear Information System (INIS)

    Glownia, J. M.; Natan, A.; Cryan, J. P.; Hartsock, R.; Kozina, M.

    2016-01-01

    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 rotational dephasing are all clearly visible in the data, thereby demonstrating the stunning sensitivity of heterodyne methods.

  2. Modelling across bioreactor scales: methods, challenges and limitations

    DEFF Research Database (Denmark)

    Gernaey, Krist

    that it is challenging and expensive to acquire experimental data of good quality that can be used for characterizing gradients occurring inside a large industrial scale bioreactor. But which model building methods are available? And how can one ensure that the parameters in such a model are properly estimated? And what......Scale-up and scale-down of bioreactors are very important in industrial biotechnology, especially with the currently available knowledge on the occurrence of gradients in industrial-scale bioreactors. Moreover, it becomes increasingly appealing to model such industrial scale systems, considering...

  3. Modeling Lactococcus lactis using a genome-scale flux model

    Directory of Open Access Journals (Sweden)

    Nielsen Jens

    2005-06-01

    Full Text Available Abstract Background Genome-scale flux models are useful tools to represent and analyze microbial metabolism. In this work we reconstructed the metabolic network of the lactic acid bacteria Lactococcus lactis and developed a genome-scale flux model able to simulate and analyze network capabilities and whole-cell function under aerobic and anaerobic continuous cultures. Flux balance analysis (FBA and minimization of metabolic adjustment (MOMA were used as modeling frameworks. Results The metabolic network was reconstructed using the annotated genome sequence from L. lactis ssp. lactis IL1403 together with physiological and biochemical information. The established network comprised a total of 621 reactions and 509 metabolites, representing the overall metabolism of L. lactis. Experimental data reported in the literature was used to fit the model to phenotypic observations. Regulatory constraints had to be included to simulate certain metabolic features, such as the shift from homo to heterolactic fermentation. A minimal medium for in silico growth was identified, indicating the requirement of four amino acids in addition to a sugar. Remarkably, de novo biosynthesis of four other amino acids was observed even when all amino acids were supplied, which is in good agreement with experimental observations. Additionally, enhanced metabolic engineering strategies for improved diacetyl producing strains were designed. Conclusion The L. lactis metabolic network can now be used for a better understanding of lactococcal metabolic capabilities and potential, for the design of enhanced metabolic engineering strategies and for integration with other types of 'omic' data, to assist in finding new information on cellular organization and function.

  4. Pseudo potentials and model potentials in atomic collisions

    International Nuclear Information System (INIS)

    Reyes, O.; Jouin, H.; Fuentealba, P.

    1988-01-01

    In this work, it is discussed the main differences between the use of pseudo-potentials and model potentials in collision problems . It is shown the potential energy curves for distinct systems obtained with both kinds of potentials. (A.C.A.S.) [pt

  5. A Comprehensive X-Ray Absorption Model for Atomic Oxygen

    NARCIS (Netherlands)

    Gorzyca, T.W.; Bautista, M.A.; Hasoglu, M.F.; García, J.; Gatuzz, E.; Kaastra, J.S.; Kallman, T.R.; Manson, S.T.; Mendoza, C.; Raassen, A.J.J.; de Vries, C.P.; Zatsarinny, O.

    2013-01-01

    An analytical formula is developed to accurately represent the photoabsorption cross section of O I for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects,

  6. Lower Length Scale Model Development for Embrittlement of Reactor Presure Vessel Steel

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yongfeng [Idaho National Lab. (INL), Idaho Falls, ID (United States); Schwen, Daniel [Idaho National Lab. (INL), Idaho Falls, ID (United States); Chakraborty, Pritam [Idaho National Lab. (INL), Idaho Falls, ID (United States); Bai, Xianming [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-09-01

    This report summarizes the lower-length-scale effort during FY 2016 in developing mesoscale capabilities for microstructure evolution, plasticity and fracture in reactor pressure vessel steels. During operation, reactor pressure vessels are subject to hardening and embrittlement caused by irradiation induced defect accumulation and irradiation enhanced solute precipitation. Both defect production and solute precipitation start from the atomic scale, and manifest their eventual effects as degradation in engineering scale properties. To predict the property degradation, multiscale modeling and simulation are needed to deal with the microstructure evolution, and to link the microstructure feature to material properties. In this report, the development of mesoscale capabilities for defect accumulation and solute precipitation are summarized. A crystal plasticity model to capture defect-dislocation interaction and a damage model for cleavage micro-crack propagation is also provided.

  7. Atomic scale study of vacancies in Earth's inner core: effect of pressure and chemistry

    Science.gov (United States)

    Ritterbex, S.; Tsuchiya, T.

    2017-12-01

    Seismic observations of the Earth's inner core [1] remain ambiguously related to mineral physics studies of the inner core stable crystalline iron phase [2,3,4,5]. This makes it difficult to clarify the role of plastic deformation as one of the primary candidates responsible for the observed seismic anisotropy of Earth's inner core. Nonetheless, atomic self-diffusion mechanisms provide a direct link between plastic deformation and the mechanical properties of Earth's inner core stable iron phase(s). Using first-principles density functional based calculation techniques, we have studied the conjugate effect of pressure and chemistry on vacancy diffusion in HCP-, BCC- and FCC-iron by taking into account potential light alloying elements as hydrogen, silicon and sulfur. Our results show that inner core pressure highly inhibits the rate of intrinsic self-diffusion by suppressing defect concentration rather than by effecting the mobility of the defects. Moreover, we found light elements to be able to affect metallic bonding which allows for extrinsic diffusion mechanisms in iron under inner core conditions. The latter clearly enables to enhance defect concentration and hence to enhance the rate of plastic deformation. This suggests that inner core chemistry affects the rheological properties (e.g.viscosity) of iron alloys which finally should match with seismic observations. references: [1] Deuss, A., 2014. Heterogeneity and Anisotropy of Earth's inner core. An. Rev. Earth Planet. Sci. 42, 103-126. [2] Anzellini, S., Dewaele, A., Mezouar, M., Loubeyre, P., Morard, G., 2013. Melting of iron at Earth's inner core boundary based on fast X-ray diffraction. Science 340, 464-466. [3] Godwal, B.K., Gonzales-Cataldo, F., Verma, A.K., Stixrude, L., Jeanloz, R., 2015. Stability of iron crystal structures at 0.3-1.5 TPa. [4] Vocadlo, L., 2007. Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: evidence for a partially molten inner core

  8. Growth of centimeter-scale atomically thin MoS2 films by pulsed laser deposition

    Directory of Open Access Journals (Sweden)

    Gene Siegel

    2015-05-01

    Full Text Available We are reporting the growth of single layer and few-layer MoS2 films on single crystal sapphire substrates using a pulsed-laser deposition technique. A pulsed KrF excimer laser (wavelength: 248 nm; pulse width: 25 ns was used to ablate a polycrystalline MoS2 target. The material thus ablated was deposited on a single crystal sapphire (0001 substrate kept at 700 °C in an ambient vacuum of 10−6 Torr. Detailed characterization of the films was performed using atomic force microscopy (AFM, Raman spectroscopy, UV-Vis spectroscopy, and photoluminescence (PL measurements. The ablation of the MoS2 target by 50 laser pulses (energy density: 1.5 J/cm2 was found to result in the formation of a monolayer of MoS2 as shown by AFM results. In the Raman spectrum, A1g and E12g peaks were observed at 404.6 cm−1 and 384.5 cm−1 with a spacing of 20.1 cm−1, confirming the monolayer thickness of the film. The UV-Vis absorption spectrum exhibited two exciton absorption bands at 672 nm (1.85 eV and 615 nm (2.02 eV, with an energy split of 0.17 eV, which is in excellent agreement with the theoretically predicted value of 0.15 eV. The monolayer MoS2 exhibited a PL peak at 1.85 eV confirming the direct nature of the band-gap. By varying the number of laser pulses, bi-layer, tri-layer, and few-layer MoS2 films were prepared. It was found that as the number of monolayers (n in the MoS2 films increases, the spacing between the A1g and E12g Raman peaks (Δf increases following an empirical relation, Δ f = 26 . 45 − 15 . 42 1 + 1 . 44 n 0 . 9 cm − 1 .

  9. Atomic scale engineering of HfO2-based dielectrics for future DRAM applications

    International Nuclear Information System (INIS)

    Dudek, Piotr

    2011-01-01

    Modern dielectrics in combination with appropriate metal electrodes have a great potential to solve many difficulties associated with continuing miniaturization process in the microelectronic industry. One significant branch of microelectronics incorporates dynamic random access memory (DRAM) market. The DRAM devices scaled for over 35 years starting from 4 kb density to several Gb nowadays. The scaling process led to the dielectric material thickness reduction, resulting in higher leakage current density, and as a consequence higher power consumption. As a possible solution for this problem, alternative dielectric materials with improved electrical and material science parameters were intensively studied by many research groups. The higher dielectric constant allows the use of physically thicker layers with high capacitance but strongly reduced leakage current density. This work focused on deposition and characterization of thin insulating layers. The material engineering process was based on Si cleanroom compatible HfO 2 thin films deposited on TiN metal electrodes. A combined materials science and dielectric characterization study showed that Ba-added HfO 2 (BaHfO 3 ) films and Ti-added BaHfO 3 (BaHf 0.5 Ti 0.5 O 3 ) layers are promising candidates for future generation of state-of-the-art DRAMs. In especial a strong increase of the dielectric permittivity k was achieved for thin films of cubic BaHfO 3 (k∝38) and BaHf 0.5 Ti 0.5 O 3 (k∝90) with respect to monoclinic HfO 2 (k∝19). Meanwhile the CET values scaled down to 1 nm for BaHfO 3 and ∝0.8 nm for BaHf 0.5 Ti 0.5 O 3 with respect to HfO 2 (CET=1.5 nm). The Hf 4+ ions substitution in BaHfO 3 by Ti 4+ ions led to a significant decrease of thermal budget from 900 C for BaHfO 3 to 700 C for BaHf 0.5 Ti 0.5 O 3 . Future studies need to focus on the use of appropriate metal electrodes (high work function) and on film deposition process (homogeneity) for better current leakage control. (orig.)

  10. Atomic scale engineering of HfO{sub 2}-based dielectrics for future DRAM applications

    Energy Technology Data Exchange (ETDEWEB)

    Dudek, Piotr

    2011-02-14

    Modern dielectrics in combination with appropriate metal electrodes have a great potential to solve many difficulties associated with continuing miniaturization process in the microelectronic industry. One significant branch of microelectronics incorporates dynamic random access memory (DRAM) market. The DRAM devices scaled for over 35 years starting from 4 kb density to several Gb nowadays. The scaling process led to the dielectric material thickness reduction, resulting in higher leakage current density, and as a consequence higher power consumption. As a possible solution for this problem, alternative dielectric materials with improved electrical and material science parameters were intensively studied by many research groups. The higher dielectric constant allows the use of physically thicker layers with high capacitance but strongly reduced leakage current density. This work focused on deposition and characterization of thin insulating layers. The material engineering process was based on Si cleanroom compatible HfO{sub 2} thin films deposited on TiN metal electrodes. A combined materials science and dielectric characterization study showed that Ba-added HfO{sub 2} (BaHfO{sub 3}) films and Ti-added BaHfO{sub 3} (BaHf{sub 0.5}Ti{sub 0.5}O{sub 3}) layers are promising candidates for future generation of state-of-the-art DRAMs. In especial a strong increase of the dielectric permittivity k was achieved for thin films of cubic BaHfO{sub 3} (k{proportional_to}38) and BaHf{sub 0.5}Ti{sub 0.5}O{sub 3} (k{proportional_to}90) with respect to monoclinic HfO{sub 2} (k{proportional_to}19). Meanwhile the CET values scaled down to 1 nm for BaHfO{sub 3} and {proportional_to}0.8 nm for BaHf{sub 0.5}Ti{sub 0.5}O{sub 3} with respect to HfO{sub 2} (CET=1.5 nm). The Hf{sup 4+} ions substitution in BaHfO{sub 3} by Ti{sup 4+} ions led to a significant decrease of thermal budget from 900 C for BaHfO{sub 3} to 700 C for BaHf{sub 0.5}Ti{sub 0.5}O{sub 3}. Future studies need to focus

  11. Model of cosmology and particle physics at an intermediate scale

    International Nuclear Information System (INIS)

    Bastero-Gil, M.; Di Clemente, V.; King, S. F.

    2005-01-01

    We propose a model of cosmology and particle physics in which all relevant scales arise in a natural way from an intermediate string scale. We are led to assign the string scale to the intermediate scale M * ∼10 13 GeV by four independent pieces of physics: electroweak symmetry breaking; the μ parameter; the axion scale; and the neutrino mass scale. The model involves hybrid inflation with the waterfall field N being responsible for generating the μ term, the right-handed neutrino mass scale, and the Peccei-Quinn symmetry breaking scale. The large scale structure of the Universe is generated by the lightest right-handed sneutrino playing the role of a coupled curvaton. We show that the correct curvature perturbations may be successfully generated providing the lightest right-handed neutrino is weakly coupled in the seesaw mechanism, consistent with sequential dominance

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

    International Nuclear Information System (INIS)

    Osetsky, Yu. N.; Stoller, R.E.; Rodney, D.; Bacon, D.J.

    2005-01-01

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

  13. Galilean invariance in the exponential model of atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    del Pozo, A.; Riera, A.; Yaez, M.

    1986-11-01

    Using the X/sup n//sup +/(1s/sup 2/)+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He/sup +/(1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed.

  14. Ultrastrong Carbon Thin Films from Diamond to Graphene under Extreme Conditions: Probing Atomic Scale Interfacial Mechanisms to Achieve Ultralow Friction and Wear

    Science.gov (United States)

    2016-12-08

    tribological behavior of hard carbon materials during initial sliding contact, in order to understand what controls and enables the transition from high to...publication. Our goal is to characterize and understand the atomic-scale mechanisms governing the tribological behavior (friction and wear) of hard carbon...affecting the sliding behavior of these materials, including: rehybridization from sp3 to sp2-bonding of the C atoms20, formation of bonds across the

  15. Estimation of Enthalpy of Formation of Liquid Transition Metal Alloys: A Modified Prescription Based on Macroscopic Atom Model of Cohesion

    Science.gov (United States)

    Raju, Subramanian; Saibaba, Saroja

    2016-09-01

    The enthalpy of formation Δo H f is an important thermodynamic quantity, which sheds significant light on fundamental cohesive and structural characteristics of an alloy. However, being a difficult one to determine accurately through experiments, simple estimation procedures are often desirable. In the present study, a modified prescription for estimating Δo H f L of liquid transition metal alloys is outlined, based on the Macroscopic Atom Model of cohesion. This prescription relies on self-consistent estimation of liquid-specific model parameters, namely electronegativity ( ϕ L) and bonding electron density ( n b L ). Such unique identification is made through the use of well-established relationships connecting surface tension, compressibility, and molar volume of a metallic liquid with bonding charge density. The electronegativity is obtained through a consistent linear scaling procedure. The preliminary set of values for ϕ L and n b L , together with other auxiliary model parameters, is subsequently optimized to obtain a good numerical agreement between calculated and experimental values of Δo H f L for sixty liquid transition metal alloys. It is found that, with few exceptions, the use of liquid-specific model parameters in Macroscopic Atom Model yields a physically consistent methodology for reliable estimation of mixing enthalpies of liquid alloys.

  16. Evaluation of Alternative Atomistic Models for the Incipient Growth of ZnO by Atomic Layer Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Manh-Hung; Tian, Liang; Chaker, Ahmad; Skopin, Evgenii; Cantelli, Valentina; Ouled, Toufik; Boichot, Raphaël; Crisci, Alexandre; Lay, Sabine; Richard, Marie-Ingrid; Thomas, Olivier; Deschanvres, Jean-Luc; Renevier, Hubert; Fong, Dillon; Ciatto, Gianluca

    2017-03-20

    ZnO thin films are interesting for applications in several technological fields, including optoelectronics and renewable energies. Nanodevice applications require controlled synthesis of ZnO structures at nanometer scale, which can be achieved via atomic layer deposition (ALD). However, the mechanisms governing the initial stages of ALD had not been addressed until very recently. Investigations into the initial nucleation and growth as well as the atomic structure of the heterointerface are crucial to optimize the ALD process and understand the structure-property relationships for ZnO. We have used a complementary suite of in situ synchrotron x-ray techniques to investigate both the structural and chemical evolution during ZnO growth by ALD on two different substrates, i.e., SiO2 and Al2O3, which led us to formulate an atomistic model of the incipient growth of ZnO. The model relies on the formation of nanoscale islands of different size and aspect ratio and consequent disorder induced in the Zn neighbors' distribution. However, endorsement of our model requires testing and discussion of possible alternative models which could account for the experimental results. In this work, we review, test, and rule out several alternative models; the results confirm our view of the atomistic mechanisms at play, which influence the overall microstructure and resulting properties of the final thin film.

  17. Ab initio and Atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    Science.gov (United States)

    Piochaud, J. B.; Becquart, C. S.; Domain, C.

    2014-06-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multiscale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe70Cr20Ni10). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT calculations. The point defect properties in the Fe70Cr20Ni10, and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed.

  18. An atomic model of brome mosaic virus using direct electron detection and real-space optimization

    Science.gov (United States)

    Wang, Zhao; Hryc, Corey F.; Bammes, Benjamin; Afonine, Pavel V.; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L.; Kao, Cheng; Ludtke, Steven J.; Schmid, Michael F.; Adams, Paul D.; Chiu, Wah

    2014-09-01

    Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure.

  19. Point defects and irradiation in oxides: simulations at the atomic scale; Defauts ponctuels et irradiation dans les oxydes: simulation a l'echelle atomique

    Energy Technology Data Exchange (ETDEWEB)

    Crocombette, J.P

    2005-12-15

    The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Metallurgie Physique of the Direction de l'Energie Nucleaire in Saclay are presented in this Habilitation thesis. These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics. The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica. The second part tackles the modelling of disintegration recoil nuclei in various?displacement cascades created by crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects. Finally the prospects of these studies are discussed. (author)

  20. Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model

    International Nuclear Information System (INIS)

    Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Wang, Wan-Tsang; Hsu, Yu-Chi; Wu, Chieh-Lung; Gau, Ming-Hong; Chen, Chun-Nan; Ren, Chung-Yuan; Lee, Meng-En

    2012-01-01

    We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k-vector at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

  1. Modeling and understanding of effects of randomness in arrays of resonant meta-atoms

    DEFF Research Database (Denmark)

    Tretyakov, Sergei A.; Albooyeh, Mohammad; Alitalo, Pekka

    2013-01-01

    In this review presentation we will discuss approaches to modeling and understanding electromagnetic properties of 2D and 3D lattices of small resonant particles (meta-atoms) in transition from regular (periodic) to random (amorphous) states. Nanostructured metasurfaces (2D) and metamaterials (3D......) are arrangements of optically small but resonant particles (meta-atoms). We will present our results on analytical modeling of metasurfaces with periodical and random arrangements of electrically and magnetically resonant meta-atoms with identical or random sizes, both for the normal and oblique-angle excitations....... We show how the electromagnetic response of metasurfaces is related to the statistical parameters of the structure. Furthermore, we will discuss the phenomenon of anti-resonance in extracted effective parameters of metamaterials and clarify its relation to the periodicity (or amorphous nature...

  2. Noise magnetic Barkahausen: modeling and scale

    International Nuclear Information System (INIS)

    Rodríguez-Pérez, Jorge L.; Pérez Benítez, José A.

    2008-01-01

    Noise magnetic Barkahausen of produces due to network defaults, and is reflected in abrupt changes that take place in the magnetization of the material in Studio. This fact presupposes a complexity, according to the various factors that influence its occurrence and internal changes in the system. A study of noise are used in three fundamental quantities: length the signal, the area under the curve and the energy of the signal; from these other quantities that are used often are defined: the square root mean (average-quadratic voltage) signal and the amplitude of the signal (maximum peak voltage). This form of investigate the phenomenon assumes a statistical analysis of the behaviour of the signal as a result of a set of changes that occur in the material, showing the complexity of the system and the importance of the laws of scale. This paper investigates the relationship between noise magnetic Barkahausen, laws of scale and complexity using structural steel ATSM 36 samples that have been subjected to mechanical deformations by traction and compression. For it's performed a statistical analysis to determine the complexity from the Test-appointment and reported the values of fundamental quantities and laws of scale for different deformation, resulting in the unit which shows the connection between the values of the voltage quadratic medium, the depth of the sample, the characteristics of the laws of scale and complexity: a pseudo random system.

  3. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method

    DEFF Research Database (Denmark)

    Valentin, Jan B.; Andreetta, Christian; Boomsma, Wouter

    2014-01-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length s....... The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. © 2013 Wiley Periodicals, Inc....

  4. Building a pseudo-atomic model of the anaphase-promoting complex

    International Nuclear Information System (INIS)

    Kulkarni, Kiran; Zhang, Ziguo; Chang, Leifu; Yang, Jing; Fonseca, Paula C. A. da; Barford, David

    2013-01-01

    This article describes an example of molecular replacement in which atomic models are used to interpret electron-density maps determined using single-particle electron-microscopy data. The anaphase-promoting complex (APC/C) is a large E3 ubiquitin ligase that regulates progression through specific stages of the cell cycle by coordinating the ubiquitin-dependent degradation of cell-cycle regulatory proteins. Depending on the species, the active form of the APC/C consists of 14–15 different proteins that assemble into a 20-subunit complex with a mass of approximately 1.3 MDa. A hybrid approach of single-particle electron microscopy and protein crystallography of individual APC/C subunits has been applied to generate pseudo-atomic models of various functional states of the complex. Three approaches for assigning regions of the EM-derived APC/C density map to specific APC/C subunits are described. This information was used to dock atomic models of APC/C subunits, determined either by protein crystallography or homology modelling, to specific regions of the APC/C EM map, allowing the generation of a pseudo-atomic model corresponding to 80% of the entire complex

  5. The molecular-scale arrangement and mechanical strength of phospholipid/cholesterol mixed bilayers investigated by frequency modulation atomic force microscopy in liquid

    International Nuclear Information System (INIS)

    Asakawa, Hitoshi; Fukuma, Takeshi

    2009-01-01

    Cholesterols play key roles in controlling molecular fluidity in a biological membrane, yet little is known about their molecular-scale arrangements in real space. In this study, we have directly imaged lipid-cholesterol complexes in a model biological membrane consisting of dipalmitoylphosphatidylcholine (DPPC) and cholesterols by frequency modulation atomic force microscopy (FM-AFM) in phosphate buffer solution. FM-AFM images of a DPPC/cholesterol bilayer in the liquid-ordered phase showed higher energy dissipation values compared to those measured on a nanoscale DPPC domain in the gel phase, reflecting the increased molecular fluidity due to the insertion of cholesterols. Molecular-resolution FM-AFM images of a DPPC/cholesterol bilayer revealed the existence of a rhombic molecular arrangement (lattice constants: a = 0.46 nm, b = 0.71 nm) consisting of alternating rows of DPPC and cholesterols as well as the increased defect density and reduced molecular ordering. The mechanical strength of a DPPC/cholesterol bilayer was quantitatively evaluated by measuring a loading force required to penetrate the membrane with an AFM tip. The result revealed the significant decrease of mechanical strength upon insertion of cholesterols. Based on the molecular-scale arrangement found in this study, we propose a model to explain the reduced mechanical strength in relation to the formation of lipid-ion networks.

  6. The molecular-scale arrangement and mechanical strength of phospholipid/cholesterol mixed bilayers investigated by frequency modulation atomic force microscopy in liquid

    Energy Technology Data Exchange (ETDEWEB)

    Asakawa, Hitoshi; Fukuma, Takeshi [Frontier Science Organization, Kanazawa University, Kakuma-machi, 920-1192 Kanazawa (Japan)], E-mail: hi_asa@staff.kanazawa-u.ac.jp, E-mail: fukuma@staff.kanazawa-u.ac.jp

    2009-07-01

    Cholesterols play key roles in controlling molecular fluidity in a biological membrane, yet little is known about their molecular-scale arrangements in real space. In this study, we have directly imaged lipid-cholesterol complexes in a model biological membrane consisting of dipalmitoylphosphatidylcholine (DPPC) and cholesterols by frequency modulation atomic force microscopy (FM-AFM) in phosphate buffer solution. FM-AFM images of a DPPC/cholesterol bilayer in the liquid-ordered phase showed higher energy dissipation values compared to those measured on a nanoscale DPPC domain in the gel phase, reflecting the increased molecular fluidity due to the insertion of cholesterols. Molecular-resolution FM-AFM images of a DPPC/cholesterol bilayer revealed the existence of a rhombic molecular arrangement (lattice constants: a = 0.46 nm, b = 0.71 nm) consisting of alternating rows of DPPC and cholesterols as well as the increased defect density and reduced molecular ordering. The mechanical strength of a DPPC/cholesterol bilayer was quantitatively evaluated by measuring a loading force required to penetrate the membrane with an AFM tip. The result revealed the significant decrease of mechanical strength upon insertion of cholesterols. Based on the molecular-scale arrangement found in this study, we propose a model to explain the reduced mechanical strength in relation to the formation of lipid-ion networks.

  7. The structure of poly(carbonsuboxide) on the atomic scale: a solid-state NMR study.

    Science.gov (United States)

    Schmedt auf der Günne, Jörn; Beck, Johannes; Hoffbauer, Wilfried; Krieger-Beck, Petra

    2005-07-18

    In this contribution we present a study of the structure of amorphous poly(carbonsuboxide) (C3O2)x by 13C solid-state NMR spectroscopy supported by infrared spectroscopy and chemical analysis. Poly(carbonsuboxide) was obtained by polymerization of carbonsuboxide C3O2, which in turn was synthesized from malonic acid bis(trimethylsilylester). Two different 13C labeling schemes were applied to probe inter- and intramonomeric bonds in the polymer by dipolar solid-state NMR methods and also to allow quantitative 13C MAS NMR spectra. Four types of carbon environments can be distinguished in the NMR spectra. Double-quantum and triple-quantum 2D correlation experiments were used to assign the observed peaks using the through-space and through-bond dipolar coupling. In order to obtain distance constraints for the intermonomeric bonds, double-quantum constant-time experiments were performed. In these experiments an additional filter step was applied to suppress contributions from not directly bonded 13C,13C spin pairs. The 13C NMR intensities, chemical shifts, connectivities and distances gave constraints for both the polymerization mechanism and the short-range order of the polymer. The experimental results were complemented by bond lengths predicted by density functional theory methods for several previously suggested models. Based on the presented evidence we can unambiguously exclude models based on gamma-pyronic units and support models based on alpha-pyronic units. The possibility of planar ladder- and bracelet-like alpha-pyronic structures is discussed.

  8. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

    KAUST Repository

    Kaushik, Ananth P.

    2012-01-01

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.

  9. Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

    International Nuclear Information System (INIS)

    Schurkus, Henry F.; Ochsenfeld, Christian

    2016-01-01

    An atomic-orbital (AO) reformulation of the random-phase approximation (RPA) correlation energy is presented allowing to reduce the steep computational scaling to linear, so that large systems can be studied on simple desktop computers with fully numerically controlled accuracy. Our AO-RPA formulation introduces a contracted double-Laplace transform and employs the overlap-metric resolution-of-the-identity. First timings of our pilot code illustrate the reduced scaling with systems comprising up to 1262 atoms and 10 090 basis functions. 

  10. Semi-analytical wave functions in relativistic average atom model for high-temperature plasmas

    International Nuclear Information System (INIS)

    Guo Yonghui; Duan Yaoyong; Kuai Bin

    2007-01-01

    The semi-analytical method is utilized for solving a relativistic average atom model for high-temperature plasmas. Semi-analytical wave function and the corresponding energy eigenvalue, containing only a numerical factor, are obtained by fitting the potential function in the average atom into hydrogen-like one. The full equations for the model are enumerated, and more attentions are paid upon the detailed procedures including the numerical techniques and computer code design. When the temperature of plasmas is comparatively high, the semi-analytical results agree quite well with those obtained by using a full numerical method for the same model and with those calculated by just a little different physical models, and the result's accuracy and computation efficiency are worthy of note. The drawbacks for this model are also analyzed. (authors)

  11. The Goddard multi-scale modeling system with unified physics

    Directory of Open Access Journals (Sweden)

    W.-K. Tao

    2009-08-01

    Full Text Available Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1 a cloud-resolving model (CRM, (2 a regional-scale model, the NASA unified Weather Research and Forecasting Model (WRF, and (3 a coupled CRM-GCM (general circulation model, known as the Goddard Multi-scale Modeling Framework or MMF. The same cloud-microphysical processes, long- and short-wave radiative transfer and land-surface processes are applied in all of the models to study explicit cloud-radiation and cloud-surface interactive processes in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator for comparison and validation with NASA high-resolution satellite data.

    This paper reviews the development and presents some applications of the multi-scale modeling system, including results from using the multi-scale modeling system to study the interactions between clouds, precipitation, and aerosols. In addition, use of the multi-satellite simulator to identify the strengths and weaknesses of the model-simulated precipitation processes will be discussed as well as future model developments and applications.

  12. Microphysics in Multi-scale Modeling System with Unified Physics

    Science.gov (United States)

    Tao, Wei-Kuo

    2012-01-01

    Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the microphysics development and its performance for the multi-scale modeling system will be presented.

  13. Application of a distorted wave model to electron capture in atomic collisions

    International Nuclear Information System (INIS)

    Deco, G.R.; Martinez, A.E.; Rivarola, R.D.

    1988-01-01

    In this work, it is presented the CDW-EIS approximation applied to the description of processes of electron capture in ion-atom collisions. Differential and total cross sections are compared to results obtained by other theoretical models, as well as, to experimental data. (A.C.A.S.) [pt

  14. Lattice location of dopant atoms: An N-body model calculation

    Indian Academy of Sciences (India)

    Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above ...

  15. Scaling considerations for modeling the in situ vitrification process

    International Nuclear Information System (INIS)

    Langerman, M.A.; MacKinnon, R.J.

    1990-09-01

    Scaling relationships for modeling the in situ vitrification waste remediation process are documented based upon similarity considerations derived from fundamental principles. Requirements for maintaining temperature and electric potential field similarity between the model and the prototype are determined as well as requirements for maintaining similarity in off-gas generation rates. A scaling rationale for designing reduced-scale experiments is presented and the results are assessed numerically. 9 refs., 6 figs

  16. A visualized investigation at the atomic scale of the antitumor effect of magnetic nanomedicine on gastric cancer cells.

    Science.gov (United States)

    Liu, Xiaokang; Deng, Xia; Li, Xinghua; Xue, Desheng; Zhang, Haoli; Liu, Tao; Liu, Qingfang; Mellors, Nigel J; Li, Yumin; Peng, Yong

    2014-07-01

    Discovering which anticancer drugs attack which organelle(s) of cancer cells is essential and significant, not only for understanding their therapeutic and adverse effects, but also to enable the development of new-generation therapeutics. Here, we show that novel Fe3O4-carboxymethyl cellulose-5-fluorouracil (Fe3O4-CMC-5FU) nanomedicine can apparently enhance the antitumor effect on gastric cancer cells, and its mechanism of killing the SGC-7901 gastric cancer cells can be directly observed at the atomic scale. The novel nanomedicine was prepared using the traditional antitumor drug 5FU to chemically bond onto the functionalized Fe3O4 nanoparticles (Fe3O4-CMC-5FU nanomedicine), and then was fed into SGC-7901 gastric cancer cells. The inorganic Fe3O4 nanoparticles were used to track the distribution and antitumor effect of the nanomedicine within individual SGC-7901 gastric cancer cells. Atomic-level observation and tracking the elemental distribution inside individual cells proved that the magnetic nanomedicine killed the gastric cells mainly by attacking their mitochondria. The enhanced therapeutic efficacy derives from the localized high concentration and poor mobility of the aggregated Fe3O4-CMC-5FU nanomedicine in the cytoplasm. A brand new mechanism of Fe3O4-CMC-5FU nanomedicine killing SGC-7901 gastric cancer cells by attacking their mitochondria was discovered, which is different from the classical mechanism utilized by traditional medicine 5FU, which kills gastric cancer cells by damaging their DNA. Our work might provide a partial solution in nanomedicines or even modern anticancer medicine for the visualized investigation of their antitumor effect.

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

    Science.gov (United States)

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

    2015-02-02

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

  18. Using LISREL to Evaluate Measurement Models and Scale Reliability.

    Science.gov (United States)

    Fleishman, John; Benson, Jeri

    1987-01-01

    LISREL program was used to examine measurement model assumptions and to assess reliability of Coopersmith Self-Esteem Inventory for Children, Form B. Data on 722 third-sixth graders from over 70 schools in large urban school district were used. LISREL program assessed (1) nature of basic measurement model for scale, (2) scale invariance across…

  19. Coulomb-gas scaling, superfluid films, and the XY model

    International Nuclear Information System (INIS)

    Minnhagen, P.; Nylen, M.

    1985-01-01

    Coulomb-gas-scaling ideas are invoked as a link between the superfluid density of two-dimensional 4 He films and the XY model; the Coulomb-gas-scaling function epsilon(X) is extracted from experiments and is compared with Monte Carlo simulations of the XY model. The agreement is found to be excellent

  20. Approximate Teleportation of an Unknown Atomic-Entangled State with Dissipative Atom-Cavity Resonant Jaynes-Cummings Model

    Institute of Scientific and Technical Information of China (English)

    LIU Zong-Liang; LI Shao-Hua; CHEN Chang-Yong

    2008-01-01

    We propose a scheme for approximately and conditionally teleporting an unknown atomic-entangled state in dissipative cavity QED.It is the further development of the scheme of [Phys.Rev.A 69 (2004) 064302],where the cavity mode decay has not been considered and the state teleportated is an unknown atomic state.In this paper,we investigate the influence of the decay on the approximate and conditional teleportation of the unknown atomic-entangled state,which is different from that teleportated in [Phys.Rev.A 69 (2004) 064302] and then give the fidelity of the teleportation,which depends on the cavity mode decay.The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state by means of a single atom but also the teleportation of the unknown trapped-ion-entangled-state in a linear ion trap.

  1. Dynamics for a two-atom two-mode intensity-dependent Raman coupled model

    Energy Technology Data Exchange (ETDEWEB)

    Singh, S., E-mail: vasudha-rnc1@rediffmail.com, E-mail: sudhhasingh@gmail.com; Gilhare, K. [Ranchi University, Department of Physics (India)

    2016-06-15

    We study the quantum dynamics of a two-atom Raman coupled model interacting with a quantized bimodal field with intensity-dependent coupling terms in a lossless cavity. The unitary transformation method used to solve the time-dependent problem also gives the eigensolutions of the interaction Hamiltonian. We study the atomic-population dynamics and dynamics of the photon statistics in the two cavity modes, and present evidence of cooperative effects in the production of antibunching and anticorrelations between the modes. We also investigate the effect of detuning on the evolution of second-order correlation functions and observe that the oscillations become more rapid for large detuning.

  2. Model analysis of molecular conformations in terms of weak interactions between non bonded atoms

    International Nuclear Information System (INIS)

    Lombardi, E.

    1988-01-01

    The aim of the present paper is to establish a reliable basis for the evaluation of stable conformations and rotational barriers for molecules, with possible applications to systems of biological interest. It is proceeded in two steps: first, the effect of chemical environment on orbitals of a given atom is studied for diatomic units, adopting a valence-bond approach and considering, as prototypes, the two simplest series of diatomic molecules with one valence electron each, i.e. the alkali diatomics and the alkali hydrides. In the model, the orbital of the hydrogen atom by a simple (''1S'') gaussian function, the valence orbital of an alkali atom by a function (r 2 -a 2 ) times a simple gaussian (''2S'' gaussian). Dissociation energies D e and equilibrium distances R e are calculated using a scanning procedure. Agreement with experiment is quantitative for the alkali diatomics. For alkali hydrides, good agreement is obtained only if validity of a rule β e R e =constant, for the two atoms separately, is postulated; β e is the characteristic parameter of a ''1S'' gaussian (hydrogen) or a ''2S'' gaussian (alkali atom) function. In a second step, the authors assume validity of the same rule in conformational analysis for any single bonded A-B molecule with A=C, O, N, P, Si, Ge and B=H, or a halogen atom. Gauge β e values for H, F and C are obtained by fitting experimental rotational barriers in C 2 H 6 , C 2 F 6 and C 3 H 8 . Stable conformation of, and barriers to rotation in, ethane-like rotors are determined, applying first-order exchange perturbation theory, in terms of two- and many-center exchange interactions in cluster of non-bonded atoms. Some 60 molecules are analyzed. Agreement with experiments is strikngly good except for a few systematic deviation. Reasons for such discrepancies are discussed

  3. Development of quantitative atomic modeling for tungsten transport study using LHD plasma with tungsten pellet injection

    Science.gov (United States)

    Murakami, I.; Sakaue, H. A.; Suzuki, C.; Kato, D.; Goto, M.; Tamura, N.; Sudo, S.; Morita, S.

    2015-09-01

    Quantitative tungsten study with reliable atomic modeling is important for successful achievement of ITER and fusion reactors. We have developed tungsten atomic modeling for understanding the tungsten behavior in fusion plasmas. The modeling is applied to the analysis of tungsten spectra observed from plasmas of the large helical device (LHD) with tungsten pellet injection. We found that extreme ultraviolet (EUV) emission of W24+ to W33+ ions at 1.5-3.5 nm are sensitive to electron temperature and useful to examine the tungsten behavior in edge plasmas. We can reproduce measured EUV spectra at 1.5-3.5 nm by calculated spectra with the tungsten atomic model and obtain charge state distributions of tungsten ions in LHD plasmas at different temperatures around 1 keV. Our model is applied to calculate the unresolved transition array (UTA) seen at 4.5-7 nm tungsten spectra. We analyze the effect of configuration interaction on population kinetics related to the UTA structure in detail and find the importance of two-electron-one-photon transitions between 4p54dn+1- 4p64dn-14f. Radiation power rate of tungsten due to line emissions is also estimated with the model and is consistent with other models within factor 2.

  4. Effect of atomic spontaneous decay on entanglement in the generalized Jaynes-Cummings model

    International Nuclear Information System (INIS)

    Hessian, H.A.; Obada, A.-S.F.; Mohamed, A.-B.A.

    2010-01-01

    Some aspects of the irreversible dynamics of a generalized Jaynes-Cummings model are addressed. By working in the dressed-state representation, it is possible to split the dynamics of the entanglement and coherence. The exact solution of the master equation in the case of a high-Q cavity with atomic decay is found. Effects of the atomic spontaneous decay on the temporal evolution of partial entropies of the atom or the field and the total entropy as a quantitative measure entanglement are elucidated. The degree of entanglement, through the sum of the negative eigenvalues of the partially transposed density matrix and the negative mutual information has been studied and compared with other measures.

  5. Electromagnetically induced transparency in thermal Rydberg atoms: superatom model with finite Doppler broadening

    Science.gov (United States)

    Bai, Si-Yin; Bao, Qian-Qian; Tian, Xue-Dong; Liu, Yi-Mou; Wu, Jin-Hui

    2018-04-01

    We study the steady optical responses of a cold atomic ensemble driven into the three-level ladder configuration involving a Rydberg state at finite temperatures. By improving the superatom model with thermal movement included, we calculate relevant atomic coherence effects and find that the residual Doppler broadening at the mK-K temperatures will weaken the nonclassical properties of transmitted probe photons. Furthermore, propagation directions of the probe and coupling fields have a great influence on various properties related to electromagnetically induced transparency. That is, the residual Doppler effect is more destructive to relevant atomic coherence effects in the co-propagation case but can be partially eliminated in the counter-propagation case.

  6. Berry phase in a two-atom Jaynes-Cummings model with Kerr medium

    International Nuclear Information System (INIS)

    Bu Shenping; Zhang Guofeng; Liu Jia; Chen Ziyu

    2008-01-01

    The Jaynes-Cummings model (JCM) is an very important model for describing interaction between quantized electromagnetic fields and atoms in cavity quantum electrodynamics (QED). This model is generalized in many different directions since it predicts many novel quantum effects that can be verified by modern physics experimental technologies. In this paper, the Berry phase and entropy of the ground state for arbitrary photon number n of a two-atom Jaynes-Cummings model with Kerr-like medium are investigated. It is found that there is some correspondence between their images, especially the existence of a curve in the Δ-ε plane along which the energy, Berry phase and entropy all reach their special values. So it is available for detecting entanglement by applying Berry phase.

  7. Berry phase in a two-atom Jaynes-Cummings model with Kerr medium

    Energy Technology Data Exchange (ETDEWEB)

    Bu Shenping; Zhang Guofeng; Liu Jia; Chen Ziyu [Department of Physics, School of Science, BeiHang University, Xueyuan Road, Beijing 100083 (China)], E-mail: chenzy@buaa.edu.cn

    2008-12-15

    The Jaynes-Cummings model (JCM) is an very important model for describing interaction between quantized electromagnetic fields and atoms in cavity quantum electrodynamics (QED). This model is generalized in many different directions since it predicts many novel quantum effects that can be verified by modern physics experimental technologies. In this paper, the Berry phase and entropy of the ground state for arbitrary photon number n of a two-atom Jaynes-Cummings model with Kerr-like medium are investigated. It is found that there is some correspondence between their images, especially the existence of a curve in the {delta}-{epsilon} plane along which the energy, Berry phase and entropy all reach their special values. So it is available for detecting entanglement by applying Berry phase.

  8. Comparative study of dense plasma state equations obtained from different models of average-atom

    International Nuclear Information System (INIS)

    Fromy, Patrice

    1991-01-01

    This research thesis addresses the influence of temperature and density effects on magnitudes such as pressure, energy, ionisation, and on energy levels of a body described according to the approximation of an electrically neutral isolated atomic sphere. Starting from the general formalism of the functional density, with some approximations, the author deduces the Thomas-Fermi, Thomas-Fermi-Dirac, and Thomas-Fermi-Dirac-Weizsaecker models, and an average-atom approximated quantum model. For each of these models, the author presents an explicit method of resolution, as well as the determination of different magnitudes taken into account in this study. For the different studied magnitudes, the author highlights effects due to the influence of temperature and of density, as well as variations due to the different models [fr

  9. The entanglement between two isolated atoms in the double mode–mode competition model

    International Nuclear Information System (INIS)

    Qin, Wu; Mao-Fa, Fang; Yao-Hua, Hu; Jian-Wu, Cai

    2009-01-01

    Extending the double Jaynes–Cummings model to a more complicated case where the mode–mode competition is considered, we investigate the entanglement character of two isolated atoms by means of concurrence, and discuss the dependence of atom–atom entanglement on the different initial state and the relative coupling strength between the atom and the corresponding cavity field. The results show that the amplitude and the period of the atom–atom entanglement evolution can be controlled by the choice of initial state and relative coupling strength, respectively. We find that the phenomenon of entanglement sudden death (ESD) is sensitive to the initial conditions. The length of the time interval for zero entanglement depends not only on the initial degree of entanglement between two atoms but also on the relative coupling strength of atom–field interaction. The ESD effect can be weakened by enhancing the mode–mode competition between the three- and single-photon processes. (classical areas of phenomenology)

  10. Measurement and Modelling of Scaling Minerals

    DEFF Research Database (Denmark)

    Villafafila Garcia, Ada

    2005-01-01

    -liquid equilibrium of sulphate scaling minerals (SrSO4, BaSO4, CaSO4 and CaSO4•2H2O) at temperatures up to 300ºC and pressures up to 1000 bar is described in chapter 4. Results for the binary systems (M2+, )-H2O; the ternary systems (Na+, M2+, )-H2O, and (Na+, M2+, Cl-)-H2O; and the quaternary systems (Na+, M2+)(Cl......-, )-H2O, are presented. M2+ stands for Ba2+, Ca2+, or Sr2+. Chapter 5 is devoted to the correlation and prediction of vapour-liquid-solid equilibria for different carbonate systems causing scale problems (CaCO3, BaCO3, SrCO3, and MgCO3), covering the temperature range from 0 to 250ºC and pressures up......-NaCl-Na2SO4-H2O are given. M2+ stands for Ca2+, Mg2+, Ba2+, and Sr2+. This chapter also includes an analysis of the CaCO3-MgCO3-CO2-H2O system. Chapter 6 deals with the system NaCl-H2O. Available data for that system at high temperatures and/or pressures are addressed, and sodium chloride solubility...

  11. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.

    Science.gov (United States)

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  12. Monte Carlo simulation of atomic short range order and cluster formation in two dimensional model alloys

    International Nuclear Information System (INIS)

    Rojas T, J.; Instituto Peruano de Energia Nuclear, Lima; Manrique C, E.; Torres T, E.

    2002-01-01

    Using monte Carlo simulation have been carried out an atomistic description of the structure and ordering processes in the system Cu-Au in a two-dimensional model. The ABV model of the alloy is a system of N atoms A and B, located in rigid lattice with some vacant sites. In the model we assume pair wise interactions between nearest neighbors with constant ordering energy J = 0,03 eV. The dynamics was introduced by means of a vacancy that exchanges of place with any atom of its neighbors. The simulations were carried out in a square lattice with 1024 and 4096 particles, using periodic boundary conditions to avoid border effects. We calculate the first two parameters of short range order of Warren-Cowley as function of the concentration and temperature. It was also studied the probabilities of formation of different atomic clusters that consist of 9 atoms as function of the concentration of the alloy and temperatures in a wide range of values. In some regions of temperature and concentration it was observed compositional and thermal polymorphism

  13. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  14. Influence of the plasma environment on atomic structure using an ion-sphere model

    Science.gov (United States)

    Belkhiri, Madeny; Fontes, Christopher J.; Poirier, Michel

    2015-09-01

    Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for the six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22 +, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the multiconfiguration Dirac-Fock value of B. Saha and S. Fritzsche [J. Phys. B 40, 259 (2007), 10.1088/0953-4075/40/2/002]. Last, the present model is compared to experimental data in titanium measured on the terawatt Astra facility and provides values for electron temperature and density in agreement with the maria code.

  15. Bridging scales through multiscale modeling: A case study on Protein Kinase A

    Directory of Open Access Journals (Sweden)

    Sophia P Hirakis

    2015-09-01

    Full Text Available The goal of multiscale modeling in biology is to use structurally based physico-chemical models to integrate across temporal and spatial scales of biology and thereby improve mechanistic understanding of, for example, how a single mutation can alter organism-scale phenotypes. This approach may also inform therapeutic strategies or identify candidate drug targets that might otherwise have been overlooked. However, in many cases, it remains unclear how best to synthesize information obtained from various scales and analysis approaches, such as atomistic molecular models, Markov state models (MSM, subcellular network models, and whole cell models. In this paper, we use protein kinase A (PKA activation as a case study to explore how computational methods that model different physical scales can complement each other and integrate into an improved multiscale representation of the biological mechanisms. Using measured crystal structures, we show how molecular dynamics (MD simulations coupled with atomic-scale MSMs can provide conformations for Brownian dynamics (BD simulations to feed transitional states and kinetic parameters into protein-scale MSMs. We discuss how milestoning can give reaction probabilities and forward-rate constants of cAMP association events by seamlessly integrating MD and BD simulation scales. These rate constants coupled with MSMs provide a robust representation of the free energy landscape, enabling access to kinetic and thermodynamic parameters unavailable from current experimental data. These approaches have helped to illuminate the cooperative nature of PKA activation in response to distinct cAMP binding events. Collectively, this approach exemplifies a general strategy for multiscale model development that is applicable to a wide range of biological problems.

  16. Dislocations and elementary processes of plasticity in FCC metals: atomic scale simulations; Dislocations et processus elementaires de la plasticite dans les metaux CFC: apports des simulations a l'echelle atomique

    Energy Technology Data Exchange (ETDEWEB)

    Rodney, D

    2000-07-01

    We present atomic-scale simulations of two elementary processes of FCC crystal plasticity. The first study consists in the simulation by molecular dynamics, in a nickel crystal, of the interactions between an edge dislocation and glissile interstitial loops of the type that form under irradiation in displacement cascades. The simulations show various atomic-scale interaction processes leading to the absorption and drag of the loops by the dislocation. These reactions certainly contribute to the formation of the 'clear bands' observed in deformed irradiated materials. The simulations also allow to study quantitatively the role of the glissile loops in irradiation hardening. In particular, dislocation unpinning stresses for certain pinning mechanisms are evaluated from the simulations. The second study consists first in the generalization in three dimensions of the quasi-continuum method (QCM), a multi-scale simulation method which couples atomistic techniques and the finite element method. In the QCM, regions close to dislocation cores are simulated at the atomic-scale while the rest of the crystal is simulated with a lower resolution by means of a discretization of the displacement fields using the finite element method. The QCM is then tested on the simulation of the formation and breaking of dislocation junctions in an aluminum crystal. Comparison of the simulations with an elastic model of dislocation junctions shows that the structure and strength of the junctions are dominated by elastic line tension effects, as is assumed in classical theories. (author)

  17. Atomic-Scale Structure of the Tin DX Center and Other Related Defects in Aluminum Gallium Arsenide Semiconductors Using Moessbauer Spectroscopy.

    Science.gov (United States)

    Greco, Luigi Alessandro

    /or radiation-induced capture. After annealing the x = 0.25 sample at 1000^circC for 2 hours under a Ga + Al overpressure, evidence of PPC was found via Hall measurements but no effect was seen by Mossbauer suggesting radiation-induced capture and/or non-nearest-neighbor lattice relaxation. The Ga + Al overpressure also served to decrease the loss of Sn through the SiO _{rm x} film, possibly through the removal of Ga and Al vacancies. The x = 0.15 absorber showed a persistent 15-18% change in the electrical resistance (10% change in n) between the light and dark. However, the observation of this effect was not apparent, even assuming negative-U (2 electron) behavior, in the Mossbauer measurements. This was also consistent with EXAFS results. These studies do not support the broken-bond model of Chadi and Chang, which is considered to be a widely accepted atomic-scale model of the DX center. A defect complex consisting of a substitutional Sn_{rm Ga(Al) }^+ site, and a (V_{ rm III}^-Al_{ rm As}^{-2}) complex, which localizes 3 electrons and may not be a nearest-neighbor to the donor, was chosen for the DX center in the x = 0.15 sample which supports EXAFS, recent positron annihilation and these Mossbauer studies.

  18. Macro scale models for freight railroad terminals.

    Science.gov (United States)

    2016-03-02

    The project has developed a yard capacity model for macro-level analysis. The study considers the detailed sequence and scheduling in classification yards and their impacts on yard capacities simulate typical freight railroad terminals, and statistic...

  19. Scaling of Precipitation Extremes Modelled by Generalized Pareto Distribution

    Science.gov (United States)

    Rajulapati, C. R.; Mujumdar, P. P.

    2017-12-01

    Precipitation extremes are often modelled with data from annual maximum series or peaks over threshold series. The Generalized Pareto Distribution (GPD) is commonly used to fit the peaks over threshold series. Scaling of precipitation extremes from larger time scales to smaller time scales when the extremes are modelled with the GPD is burdened with difficulties arising from varying thresholds for different durations. In this study, the scale invariance theory is used to develop a disaggregation model for precipitation extremes exceeding specified thresholds. A scaling relationship is developed for a range of thresholds obtained from a set of quantiles of non-zero precipitation of different durations. The GPD parameters and exceedance rate parameters are modelled by the Bayesian approach and the uncertainty in scaling exponent is quantified. A quantile based modification in the scaling relationship is proposed for obtaining the varying thresholds and exceedance rate parameters for shorter durations. The disaggregation model is applied to precipitation datasets of Berlin City, Germany and Bangalore City, India. From both the applications, it is observed that the uncertainty in the scaling exponent has a considerable effect on uncertainty in scaled parameters and return levels of shorter durations.

  20. Scale gauge symmetry and the standard model

    International Nuclear Information System (INIS)

    Sola, J.

    1990-01-01

    This paper speculates on a version of the standard model of the electroweak and strong interactions coupled to gravity and equipped with a spontaneously broken, anomalous, conformal gauge symmetry. The scalar sector is virtually absent in the minimal model but in the general case it shows up in the form of a nonlinear harmonic map Lagrangian. A Euclidean approach to the phenological constant problem is also addressed in this framework